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Sample records for rutile-cacl2 phase transition

  1. Raman-scattering observation of the rutile-to-CaCl2 phase transition in RuO2

    International Nuclear Information System (INIS)

    Rosenblum, S.S.; Weber, W.H.; Chamberland, B.L.

    1997-01-01

    Using a diamond-anvil cell, we have probed the pressure-induced rutile-to-CaCl 2 ferroelastic phase transition in RuO 2 with Raman spectroscopy. The transition is marked by a splitting of the degenerate E g mode of the rutile phase into two nondegenerate components and by an abrupt change in the Grueneisen parameters for all the phonons. The behavior of this splitting shows good agreement with Landau close-quote s theory for a second-order phase transition, application of which yields a transition pressure of 11.8±0.3 GPa. copyright 1997 The American Physical Society

  2. Selective scanning tunneling microscope light emission from rutile phase of VO2.

    Science.gov (United States)

    Sakai, Joe; Kuwahara, Masashi; Hotsuki, Masaki; Katano, Satoshi; Uehara, Yoichi

    2016-09-28

    We observed scanning tunneling microscope light emission (STM-LE) induced by a tunneling current at the gap between an Ag tip and a VO2 thin film, in parallel to scanning tunneling spectroscopy (STS) profiles. The 34 nm thick VO2 film grown on a rutile TiO2 (0 0 1) substrate consisted of both rutile (R)- and monoclinic (M)-structure phases of a few 10 nm-sized domains at room temperature. We found that STM-LE with a certain photon energy of 2.0 eV occurs selectively from R-phase domains of VO2, while no STM-LE was observed from M-phase. The mechanism of STM-LE from R-phase VO2 was determined to be an interband transition process rather than inverse photoemission or inelastic tunneling processes.

  3. Ce-doped nanoparticles of TiO2: Rutile-to-brookite phase transition and evolution of Ce local-structure studied with XRD and XANES

    International Nuclear Information System (INIS)

    Kityakarn, Sutasinee; Worayingyong, Attera; Suramitr, Anwaraporn; Smith, M.F.

    2013-01-01

    The crystal and electronic structural changes undergone by TiO 2 nanoparticles when Ce is introduced were studied using X-ray diffraction (XRD) and X-ray absorption near-edge spectroscopy (XANES). A small amount of Ce (less than 1% molar concentration) resulted in i/a significant reduction of the average size of the TiO 2 nanoparticles and ii/a phase transition in which brookite replaced rutile as the minority phase component (anatase was the majority phase component at all Ce concentrations studied up to 10% molar concentration). The Ce L3 edge XANES revealed changes in the local environment of Ce impurities. As Ce concentration was increased the fraction of Ce that have formal valence of +3 decreased and, for the remaining Ce with valence +4, the 4f orbitals became less-strongly hybridized with the p-orbitals of oxygen neighbors. The results have implications for photocatalytic and gas sensing properties of Ce-doped TiO 2 . - Highlights: ► Ce-doping: TiO 2 nanoparticles shrink and minority phase changes rutile-> brookite. ► XANES reveals phase change for arbitrarily small particles (while XRD fails). ► As Ce added: fraction of Ce +3 dopants falls, hybridization of Ce +4 with O weakens

  4. On the rutile alpha-PbO"2-type phase boundary of TiO"2

    DEFF Research Database (Denmark)

    Olsen, J.S.; Gerward, Leif; Jiang, Jianzhong

    1999-01-01

    The high-pressure, high-temperature phase quilibria of TiO"2 have been studied with special emphasis on the rutile and alpha-PbO"2-type phases. It is found that the phase boundary, when plotted in a pressure-temperature diagram, changes from having a negative to having a positive slope...... with increasing temperature at about 6GPa and 850^oC. For nanophase material, the phase boundary is shifted towards lower pressure. The room-temperature bulk moduli are 210(120)GPa, 258(8)GPa and 290(20)GPa for rutile, the alpha-PbO"2-type phase and the baddeleyite-type phase, respectively....

  5. Thermodynamic investigation of the phase equilibrium boundary between TiO2 rutile and its α-PbO2-type high-pressure polymorph

    Science.gov (United States)

    Kojitani, Hiroshi; Yamazaki, Monami; Kojima, Meiko; Inaguma, Yoshiyuki; Mori, Daisuke; Akaogi, Masaki

    2018-06-01

    Heat capacity (C P) of rutile and α-PbO2 type TiO2 (TiO2-II) were measured by the differential scanning calorimetry and thermal relaxation method. Using the results, standard entropies at 1 atm and 298.15 K of rutile and TiO2-II were determined to be 50.04(4) and 46.54(2) J/mol K, respectively. Furthermore, thermal expansivity (α) determined by high-temperature X-ray diffraction measurement and mode Grüneisen parameters obtained by high-pressure Raman spectroscopy suggested the thermal Grüneisen parameter (γ th) for TiO2-II of 1.7(1). By applying the obtained low-temperature C P and γ th, the measured C P and α data of TiO2-II were extrapolated to higher temperature region using a lattice vibrational model calculation, as well as rutile. Internally consistent thermodynamic data sets of both rutile and TiO2-II assessed in this study were used to thermodynamically calculate the rutile‒TiO2-II phase equilibrium boundary. The most plausible boundary was obtained to be P (GPa) = 0.0074T (K) - 1.7. Our boundary suggests that the crystal growth of TiO2-II observed below 5.5 GPa and 900 K in previous studies advanced in its stability field. The phase boundary calculation also suggested small, exothermic phase transition enthalpy from rutile to TiO2-II at 1 atm and 298.15 K of - 0.5 to - 1.1 kJ/mol. This implies that the thermodynamic stability of rutile at 1 atm above room temperature is due to larger contribution of entropy term.

  6. Hydrothermal synthesis and enhanced photocatalytic activity of mixed-phase TiO2 powders with controllable anatase/rutile ratio

    Science.gov (United States)

    Wang, Qi; Qiao, Zhi; Jiang, Peng; Kuang, Jianlei; Liu, Wenxiu; Cao, Wenbin

    2018-03-01

    In this study, mixed-phase TiO2 powders were novelly synthesized via a facile and mild hydrothermal method without any post-heat treatment. TiOSO4 and peroxide titanic acid (PTA) were used as inorganic titanium sources, while no special solvent or additive were introduced. The XRD and TEM results showed the mixed-phase TiO2 powders were composed of anatase and rutile phases, and the PTA sol played an important role on forming the rutile nucleus. The proportion of rutile in the mixed-phase TiO2 could be easily controlled in the range of 0%-70.5% by changing the amount of PTA sol used in the synthesis process. The UV-Visible absorption spectra indicated the prepared mixed-phase TiO2 showed enhanced visible light absorption with the increase of rutile ratio. The photodegradation experiments revealed the mixed-phase TiO2 exhibited the best photocatalytic activity at the rutile ratio of 41.5%, while a higher or lower rutile ratio both resulted in the decrease of photocatalytic activity.

  7. Anatase-rutile phase transformation of titanium dioxide bulk material: a DFT + U approach

    International Nuclear Information System (INIS)

    Vu, Nam H; Le, Hieu V; Cao, Thi M; Pham, Viet V; Le, Hung M; Nguyen-Manh, Duc

    2012-01-01

    The anatase-rutile phase transformation of TiO 2 bulk material is investigated using a density functional theory (DFT) approach in this study. According to the calculations employing the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Vanderbilt ultrasoft pseudopotential, it is suggested that the anatase phase is more energetically stable than rutile, which is in variance with the experimental observations. Consequently, the DFT + U method is employed in order to predict the correct structural stability in titania from electronic-structure-based total energy calculations. The Hubbard U term is determined by examining the band structure of rutile with various values of U from 3 to 10 eV. At U = 5 eV, a theoretical bandgap for rutile is obtained as 3.12 eV, which is in very good agreement with the reported experimental bandgap. Hence, we choose the DFT + U method (with U = 5 eV) to investigate the transformation pathway using the newly-developed solid-state nudged elastic band (ss-NEB) method, and consequently obtain an intermediate transition structure that is 9.794 eV per four-TiO 2 above the anatase phase. When the Ti-O bonds in the transition state are examined using charge density analysis, seven Ti-O bonds (out of 24 bonds in the anatase unit cell) are broken, and this result is in excellent agreement with a previous experimental study (Penn and Banfield 1999 Am. Miner. 84 871-6).

  8. Tm-doped TiO2 and Tm2Ti2O7 pyrochlore nanoparticles: enhancing the photocatalytic activity of rutile with a pyrochlore phase.

    Science.gov (United States)

    De Los Santos, Desiré M; Navas, Javier; Aguilar, Teresa; Sánchez-Coronilla, Antonio; Fernández-Lorenzo, Concha; Alcántara, Rodrigo; Piñero, Jose Carlos; Blanco, Ginesa; Martín-Calleja, Joaquín

    2015-01-01

    Tm-doped TiO2 nanoparticles were synthesized using a water-controlled hydrolysis reaction. Analysis was performed in order to determine the influence of the dopant concentration and annealing temperature on the phase, crystallinity, and electronic and optical properties of the resulting material. Various characterization techniques were utilized such as X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy and UV-vis spectroscopy. For the samples annealed at 773 and 973 K, anatase phase TiO2 was obtained, predominantly internally doped with Tm(3+). ICP-AES showed that a doping concentration of up to 5.8 atom % was obtained without reducing the crystallinity of the samples. The presence of Tm(3+) was confirmed by X-ray photoelectron spectroscopy and UV-vis spectroscopy: the incorporation of Tm(3+) was confirmed by the generation of new absorption bands that could be assigned to Tm(3+) transitions. Furthermore, when the samples were annealed at 1173 K, a pyrochlore phase (Tm2Ti2O7) mixed with TiO2 was obtained with a predominant rutile phase. The photodegradation of methylene blue showed that this pyrochlore phase enhanced the photocatalytic activity of the rutile phase.

  9. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO2 Nanowires.

    Science.gov (United States)

    Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M; Zhu, Yihan; Phillips, Patrick J; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke-Bin; Klie, Robert F; Banerjee, Sarbajit; Odegard, Gregory M; Shahbazian-Yassar, Reza

    2015-11-11

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO2) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO2 are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WxV1-xO2 nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122̅) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO2 structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  10. A fast-reliable methodology to estimate the concentration of rutile or anatase phases of TiO2

    Directory of Open Access Journals (Sweden)

    A. R. Zanatta

    2017-07-01

    Full Text Available Titanium-dioxide (TiO2 is a low-cost, chemically inert material that became the basis of many modern applications ranging from, for example, cosmetics to photovoltaics. TiO2 exists in three different crystal phasesRutile, Anatase and, less commonly, Brookite − and, in most of the cases, the presence or relative amount of these phases are essential to decide the TiO2 final application and its related efficiency. Traditionally, X-ray diffraction has been chosen to study TiO2 and provides both the phases identification and the Rutile-to-Anatase ratio. Similar information can be achieved from Raman scattering spectroscopy that, additionally, is versatile and involves rather simple instrumentation. Motivated by these aspects this work took into account various TiO2 Rutile+Anatase powder mixtures and their corresponding Raman spectra. Essentially, the method described here was based upon the fact that the Rutile and Anatase crystal phases have distinctive phonon features, and therefore, the composition of the TiO2 mixtures can be readily assessed from their Raman spectra. The experimental results clearly demonstrate the suitability of Raman spectroscopy in estimating the concentration of Rutile or Anatase in TiO2 and is expected to influence the study of TiO2-related thin films, interfaces, systems with reduced dimensions, and devices like photocatalytic and solar cells.

  11. Surface energy effects on the stability of anatase and rutile nanocrystals: A predictive diagram for Nb_2O_5-doped-TiO_2

    International Nuclear Information System (INIS)

    Silva, Andre Luiz da; Hotza, Dachamir; Castro, Ricardo H.R.

    2017-01-01

    Highlights: • Anatase-rutile phase transition diagram was built for nano Nb_2O_5-doped-TiO_2. • Nb_2O_5-doping postpones the anatase-to-rutile transition. • The stability crossover for TiO_2 was 17.3 nm, for 2 mol% Nb_2O_5-doped-TiO_2 ∼30 nm. • The surface energy for Nb_2O_5-doped-TiO_2 decreases systematically with Nb concentration. - Abstract: Titanium dioxide nanoparticles are widely used for photocatalysis, and the relative fraction of titanium dioxide polymorph, i.e. anatase, rutile, or brookite, significantly affects the final performance. Even though conventional phase diagrams indicate a higher stability for the rutile polymorph, it is well established that nanosizes benefit the anatase phase due to its smaller surface energy. However, doping elements are expected to change this behavior, once changes in both surface and bulk energies may occur. Nb_2O_5 is commonly added to TiO_2 to allow property control. However, the effect of niobium on the relative stability of anatase and rutile phases is not well understood from the thermodynamic point of view. The objective of this work was to build a new predictive nanoscale phase diagram for Nb_2O_5-doped TiO_2. Water adsorption microcalorimetry and high temperature oxide melt solution were used to obtain the surface and bulk enthalpies. The phase diagram obtained shows the stable titania polymorph as a function of the composition and size.

  12. Effect of silver on the phase transition and wettability of titanium oxide films

    Science.gov (United States)

    Mosquera, Adolfo A.; Albella, Jose M.; Navarro, Violeta; Bhattacharyya, Debabrata; Endrino, Jose L.

    2016-01-01

    The effect of silver on the phase transition and microstructure of titanium oxide films grown by pulsed cathodic arc had been investigated by XRD, SEM and Raman spectroscopy. Following successive thermal annealing up to 1000 °C, microstructural analysis of annealed Ag-TiO2 films reveals that the incorporation of Ag nanoparticles strongly affects the transition temperature from the initial metastable amorphous phase to anatase and stable rutile phase. An increase of silver content into TiO2 matrix inhibits the amorphous to anatase phase transition, raising its temperature boundary and, simultaneously reduces the transition temperature to promote rutile structure at lower value of 600 °C. The results are interpreted in terms of the steric effects produced by agglomeration of Ag atoms into larger clusters following annealing which hinders diffusion of Ti and O ions for anatase formation and constrains the volume available for the anatase lattice, thus disrupting its structure to form rutile phase. The effect of silver on the optical and wetting properties of TiO2 was evaluated to demonstrate its improved photocatalytic performance. PMID:27571937

  13. Searching for new TiO2 crystal phases with better photoactivity

    International Nuclear Information System (INIS)

    Shang, Cheng; Zhao, Wei-Na; Liu, Zhi-Pan

    2015-01-01

    Using the recently developed stochastic surface walking global optimization method, this work explores the potential energy surface of TiO 2 crystals aiming to search for likely phases with higher photocatalytic activity. Five new phases of TiO 2 are identified and the lowest energy phase transition pathways connecting to the most abundant phases (rutile and anatase) are determined. Theory shows that a high-pressure phase, α-PbO 2 -like form (TiO 2 II) acts as the key intermediate in between rutile and anatase. The phase transition of anatase to rutile belongs to the diffusionless Martensitic phase transition, occurring through a set of habit planes, rutile(101)//TiO 2 II(001), and TiO 2 II(100)//anatase(112). With regard to the photocatalytic activity, three pure phases (#110, pyrite and fluorite) are found to possess the band gap narrower than rutile, but they are unstable at the low-pressure condition. Instead, a mixed anatase-TiO 2 II phase is found to have good stability and narrower band gap than both parent phases. Because of the phase separation, the mixed phase is also expected to improve the photocatalytic performance by reducing the probability of the electron-hole pair recombination. (paper)

  14. Boron incorporation into rutile: phase equilibria and structural considerations

    Energy Technology Data Exchange (ETDEWEB)

    Grey, I.E.; Li, C.; MacRae, C.M. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), East Melbourne, VIC (Australia). Div of Minerals; Bursill, L.A. [Melbourne Univ., Parkville, VIC (Australia). School of Physics

    1997-06-01

    Reduction of rutile in the presence of borate flux stabilised the rutile phase relative to reduced rutiles due to incorporation of boron from the flux. In the presence of borates the rutile phase is stabilised to oxygen fugacities that are lower by almost two orders of magnitude compared with fugacities at the limit of the single-phase rutile phase field in the pure Ti-O system. Boron incorporation is accompanied by reduction of titanium to the trivalent state, according to the charge compensation relation: 3Ti{sup 4+}{identical_to} 3 Ti{sup 3+} + B{sup 3+}. Results of powder X-ray diffraction and transmission electron microscopy studies on samples prepared in the temperature range 1100 to 1300 deg C have been used to establish a model for boron incorporation. It is proposed that at the temperatures studied, local defects in boron doped rutile result from displacement of titanium atoms to adjacent interstitial sites coupled with occupation by boron of the triangular face of the vacated octahedral sites. This atomic grouping represents a small element of the TiBO{sub 3} (calcite-type) structure. Annealing at a lower temperature results in ordering of the local defects to form (101){sub r} planar intergrowths of rutile and calcite-type structures. 14 refs., 3 tabs., 8 figs.

  15. Boron incorporation into rutile: phase equilibria and structural considerations

    International Nuclear Information System (INIS)

    Grey, I.E.; Li, C.; MacRae, C.M.; Bursill, L.A.

    1997-01-01

    Reduction of rutile in the presence of borate flux stabilised the rutile phase relative to reduced rutiles due to incorporation of boron from the flux. In the presence of borates the rutile phase is stabilised to oxygen fugacities that are lower by almost two orders of magnitude compared with fugacities at the limit of the single-phase rutile phase field in the pure Ti-O system. Boron incorporation is accompanied by reduction of titanium to the trivalent state, according to the charge compensation relation: 3Ti 4+ ≡ 3 Ti 3+ + B 3+ . Results of powder X-ray diffraction and transmission electron microscopy studies on samples prepared in the temperature range 1100 to 1300 deg C have been used to establish a model for boron incorporation. It is proposed that at the temperatures studied, local defects in boron doped rutile result from displacement of titanium atoms to adjacent interstitial sites coupled with occupation by boron of the triangular face of the vacated octahedral sites. This atomic grouping represents a small element of the TiBO 3 (calcite-type) structure. Annealing at a lower temperature results in ordering of the local defects to form (101) r planar intergrowths of rutile and calcite-type structures. 14 refs., 3 tabs., 8 figs

  16. Excited State Dynamics and Semiconductor-to-Metallic Phase Transition of VO2 Thin Film

    National Research Council Canada - National Science Library

    Liu, Huimin

    2004-01-01

    .... Vanadium dioxide shows an ultrafast, passive phase transition (PT) from a monoclinic semiconductor phase to a metallic tetragonal rutile structure when the sample temperature is above 68 degrees C...

  17. Proportion of influence phases anatase and rutile TiO_2 in the photoluminescence 538 nm emission wavelength

    International Nuclear Information System (INIS)

    Araujo, D.S.; Diniz, V.C.S.; Araujo, P.M.A.G.; Costa, A.C.F.M.; Viana, R.S.; Junior, S.A.

    2016-01-01

    TiO2 is one of the most studied materials in the technology area, especially in photoluminescent applications involving catalysts from the biosensor. Therefore, we propose to obtain the Pechini method TiO_2 molar ratio of citric acid/metal ions of 3:1 and 4:1 in order to investigate the influence of the proportion of anatase and rutile phases with the photoluminescence excitation wavelength of 538nm emission. The samples were characterized by X-ray diffraction, thermal analysis and excitation spectroscopy. The results indicate the presence of two phases, with a proportion of 78.99 and 83.58 and 21.01% of anatase and rutile 16.42%, density 3.82 and 3.70 g/cm"3 and excitement in length wave emission 538nm with maximum intensity 91289.2 and 71880,7 cps for samples 3:1 and 4:1, respectively. Sample 3:1 with the highest percentage of rutile phase favored photoluminescence. (author)

  18. Revelation of rutile phase by Raman scattering for enhanced photoelectrochemical performance of hydrothermally-grown anatase TiO2 film

    Science.gov (United States)

    Cho, Hsun-Wei; Liao, Kuo-Lun; Yang, Jih-Sheng; Wu, Jih-Jen

    2018-05-01

    Photoelectrochemical (PEC) performances of the anatase TiO2 films hydrothermally grown on the seeded fluorine-doped tin oxide (FTO) substrates are examined in this work. Structural characterizations of the TiO2 films were conducted using Raman scattering spectroscopy. Although there is no obvious rutile peak appearing, an asymmetrical peak centered at ∼399 cm-1 was observed in the Raman spectra of the TiO2 films deposited either on the low-temperature-formed seed layers or with low concentrations of Ti precursor. The asymmetrical Raman shift can be deconvoluted into the B1g mode of anatase and Eg mode of rutile TiO2 peaks centered at ∼399 cm-1 and ∼447 cm-1, respectively. Therefore, a minute quantity of rutile phase was inspected in the anatase film using Raman scattering spectroscopy. With the same light harvesting ability, we found that the PEC performance of the anatase TiO2 film was significantly enhanced as the minute quantity of rutile phase existing in the film. It is ascribed to the formation of the anatase/rutile heterojunction which is beneficial to the charge separation in the photoanode.

  19. Influence of lattice distortion on phase transition properties of polycrystalline VO{sub 2} thin film

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Tiegui [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Wang, Langping, E-mail: aplpwang@hit.edu.cn [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Wang, Xiaofeng; Zhang, Yufen [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Yu, Yonghao, E-mail: yhyu@hit.edu.cn [Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150001 (China)

    2016-08-30

    Highlights: • Polycrystalline VO{sub 2} thin films were fabricated by high power impulse magnetron sputtering. • The reported lowest phase transition temperature for undoped polycrystalline VO{sub 2} thin film was reduced to 32 °C by this research. • XRD patterns at varied temperatures revealed that the main structual change was a gradual shift in interplanar spacing with temperature. - Abstract: In this work, high power impulse magnetron sputtering was used to control the lattice distortion in polycrystalline VO{sub 2} thin film. SEM images revealed that all the VO{sub 2} thin films had crystallite sizes of below 20 nm, and similar configurations. UV–vis-near IR transmittance spectra measured at different temperatures showed that most of the as-deposited films had a typical metal–insulator transition. Four-point probe resistivity results showed that the transition temperature of the films varied from 54.5 to 32 °C. The X-ray diffraction (XRD) patterns of the as-deposited films revealed that most were polycrystalline monoclinic VO{sub 2}. The XRD results also confirmed that the lattice distortions in the as-deposited films were different, and the transition temperature decreased with the difference between the interplanar spacing of the as-deposited thin film and standard rutile VO{sub 2}. Furthermore, a room temperature rutile VO{sub 2} thin film was successfully synthesized when this difference was small enough. Additionally, XRD patterns measured at varied temperatures revealed that the phase transition process of the polycrystalline VO{sub 2} thin film was a coordinative deformation between grains with different orientations. The main structural change during the phase transition was a gradual shift in interplanar spacing with temperature.

  20. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

    KAUST Repository

    Asayesh-Ardakani, Hasti

    2015-10-12

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  1. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

    KAUST Repository

    Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M.; Zhu, Yihan; Phillips, Patrick J.; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke Bin; Klie, Robert F.; Banerjee, Sarbajit; Odegard, Gregory M.; Shahbazian-Yassar, Reza

    2015-01-01

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  2. PVA assisted low temperature anatase to rutile phase transformation (ART) and properties of titania nanoparticles

    International Nuclear Information System (INIS)

    Mondal, Shrabani; Madhuri, Rashmi; Sharma, Prashant K.

    2015-01-01

    Anatase to rutile phase transformation (ART) of titania nanoparticles is observed at very low temperature (180 °C) just by introducing polyvinyl alcohol (PVA) during co-precipitation followed by hydrothermal synthesis. The detailed investigations pertaining to the structural, optical and electrochemical properties of the nanosized titania and titania/PVA nanohybrid has been carried out. The crystallite size and crystal structure is confirmed using X-ray diffraction (XRD). Transmission electron microscopic (TEM) image reveals formation of spherical NPs in both the cases. Identification of functional groups is done using Fourier transform infrared spectroscopy (FTIR). The photoluminescence studies showed that emission slightly shifts towards higher wavelength side with remarkable decrease in intensity for TiO 2 /PVA nanocomposite (rutile samples). The remarkable decrease in PL intensity in TiO 2 /PVA nanocomposite (rutile samples) is explained considering the surface passivation during growth process. Ion transportation is monitored via Cyclic voltammetric (CV) and Electrochemical Impedance Spectroscopy (EIS) measurements. A significant enhancement of peak cathodic current in case of nanocomposite modified electrode is observed. It is assumed that TiO 2 /PVA (rutile) nanoparticles provided the conducting path for the electrons and hence enhanced the electrochemical reaction. - Graphical abstract: Present work reports anatase to rutile phase transformation (ART) of titania nanoparticles at very low temperature (180 °C) just by introducing polyvinyl alcohol (PVA) during co-precipitation followed by hydrothermal synthesis. - Highlights: • Low temperature phase transformation of TiO 2 nanoparticles from anatase to rutile. • Role of PVA in phase transformation. • Synthesis of spherical shaped uniformly distributed PVA capped TiO 2 NPs. • Explained the charge transfer process among anatase to rutile phase transformation via luminescence studies. • Enhanced

  3. Light-induced ultrafast phase transitions in VO2 thin film

    International Nuclear Information System (INIS)

    Lysenko, S.; Rua, A.J.; Vikhnin, V.; Jimenez, J.; Fernandez, F.; Liu, H.

    2006-01-01

    Vanadium dioxide shows a passive and reversible change from a monoclinic insulator phase to a metallic tetragonal rutile structure when the sample temperature is close to and over 68 deg. C. As a kind of functional material, VO 2 thin films deposited on fused quartz substrates were successfully prepared by the pulsed laser deposition (PLD) technique. With laser illumination at 400 nm on the obtained films, the phase transition (PT) occurred. The observed light-induced PT was as fast as the laser pulse duration of 100 fs. Using a femtosecond laser system, the relaxation processes in VO 2 were studied by optical pump-probe spectroscopy. Upon a laser excitation an instantaneous response in the transient reflectivity and transmission was observed followed by a relatively longer relaxation process. The alteration is dependent on pump power. The change in reflectance reached a maximum value at a pump pulse energy between 7 and 14 mJ/cm 2 . The observed PT is associated with the optical interband transition in VO 2 thin film. It suggests that with a pump laser illuminating on the film, excitation from the d θ,ε - state of valence band to the unoccupied excited mixed d θ,ε -π* - state of the conduction band in the insulator phase occurs, followed by a resonant transition to an unoccupied excited mixed d θ,ε -π* - state of the metallic phase band

  4. Modeling the Onset of Phase Separation in CaO-SiO2-CaCl2 Chlorine-Containing Silicate Glasses.

    Science.gov (United States)

    Swansbury, Laura A; Mountjoy, Gavin; Chen, Xiaojing; Karpukhina, Natalia; Hill, Robert

    2017-06-08

    The addition of chlorine into a bioactive glass composition is expected to reduce its abrasiveness and increase its bioactivity, which is important for dental applications such as toothpastes. There is a lack of information and understanding regarding the structural role of chlorine in chlorine-containing bioactive silicate glasses. This has prompted classical core-shell model molecular dynamics simulations of (50 - x/2)CaO-(50 - x/2)SiO 2 -xCaCl 2 glasses to be performed, where x ranges from x = 0.0 to 43.1 mol % CaCl 2 . These ternary glasses are advantageous for a fundamental study because they do not have additional network formers (e.g., phosphorus pentoxide) or modifiers (e.g., sodium) typically found in bioactive glass compositions. The (50 - x/2)CaO-(50 - x/2)SiO 2 -xCaCl 2 glasses were seen to become phase-separated around the x = 16.1 mol % CaCl 2 composition, and chlorine predominantly coordinated with calcium. These findings provide a solid foundation for further computational modeling work on more complex chlorine-containing bioactive glass compositions.

  5. UV and visible light photocatalytic activity of Au/TiO2 nanoforests with Anatase/Rutile phase junctions and controlled Au locations.

    Science.gov (United States)

    Yu, Yang; Wen, Wei; Qian, Xin-Yue; Liu, Jia-Bin; Wu, Jin-Ming

    2017-01-24

    To magnify anatase/rutile phase junction effects through appropriate Au decorations, a facile solution-based approach was developed to synthesize Au/TiO 2 nanoforests with controlled Au locations. The nanoforests cons®isted of anatase nanowires surrounded by radially grown rutile branches, on which Au nanoparticles were deposited with preferred locations controlled by simply altering the order of the fabrication step. The Au-decoration increased the photocatalytic activity under the illumination of either UV or visible light, because of the beneficial effects of either electron trapping or localized surface plasmon resonance (LSPR). Gold nanoparticles located preferably at the interface of anatase/rutile led to a further enhanced photocatalytic activity. The appropriate distributions of Au nanoparticles magnify the beneficial effects arising from the anatase/rutile phase junctions when illuminated by UV light. Under the visible light illumination, the LSPR effect followed by the consecutive electron transfer explains the enhanced photocatalysis. This study provides a facile route to control locations of gold nanoparticles in one-dimensional nanostructured arrays of multiple-phases semiconductors for achieving a further increased photocatalytic activity.

  6. Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure

    Science.gov (United States)

    Casali, R. A.; Lasave, J.; Caravaca, M. A.; Koval, S.; Ponce, C. A.; Migoni, R. L.

    2013-04-01

    The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11-C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.

  7. Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure

    International Nuclear Information System (INIS)

    Casali, R A; Ponce, C A; Lasave, J; Koval, S; Migoni, R L; Caravaca, M A

    2013-01-01

    The pressure dependences of the structural, thermoelastic and vibrational properties of SnO 2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl 2 -type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO 2 . A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure P c . A zone-center phonon of B 1g symmetry in the rutile phase involves such rotation and softens on approaching P c . It becomes an A g mode which stabilizes with increasing pressure in the CaCl 2 phase. This behavior, together with the softening of the shear modulus (C 11 −C 12 )/2 related to the orthorhombic distortion, allows a precise determination of a value for P c . An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B 1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model. (paper)

  8. Temperature-dependent Raman and ultraviolet photoelectron spectroscopy studies on phase transition behavior of VO{sub 2} films with M1 and M2 phases

    Energy Technology Data Exchange (ETDEWEB)

    Okimura, Kunio, E-mail: okifn@keyaki.cc.u-tokai.ac.jp; Hanis Azhan, Nurul [Graduate School of Engineering, Tokai University, Hiratsuka 259-1292 (Japan); Hajiri, Tetsuya [UVSOR Facility, Institute for Molecular Science, Okazaki 444-8585 (Japan); Graduate School of Engineering, Nagoya University, Nagoya 464-8603 (Japan); Kimura, Shin-ichi [UVSOR Facility, Institute for Molecular Science, Okazaki 444-8585 (Japan); Graduate School of Frontier Biosciences, Osaka University, Suita 565-0871 (Japan); Zaghrioui, Mustapha; Sakai, Joe [GREMAN, UMR 7347 CNRS, Université François Rabelais de Tours, Parc de Grandmont, 37200 Tours (France)

    2014-04-21

    Structural and electronic phase transitions behavior of two polycrystalline VO{sub 2} films, one with pure M1 phase and the other with pure M2 phase at room temperature, were investigated by temperature-controlled Raman spectroscopy and ultraviolet photoelectron spectroscopy (UPS). We observed characteristic transient dynamics in which the Raman modes at 195 cm{sup −1} (V-V vibration) and 616 cm{sup −1} (V-O vibration) showed remarkable hardening along the temperature in M1 phase film, indicating the rearrangements of V-V pairs and VO{sub 6} octahedra. It was also shown that the M1 Raman mode frequency approached those of invariant M2 peaks before entering rutile phase. In UPS spectra with high energy resolution of 0.03 eV for the M2 phase film, narrower V{sub 3d} band was observed together with smaller gap compared to those of M1 phase film, supporting the nature of Mott insulator of M2 phase even in the polycrystalline film. Cooperative behavior of lattice rearrangements and electronic phase transition was suggested for M1 phase film.

  9. Ultrafast dynamics during the photoinduced phase transition in VO2

    Science.gov (United States)

    Wegkamp, Daniel; Stähler, Julia

    2015-12-01

    The phase transition of VO2 from a monoclinic insulator to a rutile metal, which occurs thermally at TC = 340 K, can also be driven by strong photoexcitation. The ultrafast dynamics during this photoinduced phase transition (PIPT) have attracted great scientific attention for decades, as this approach promises to answer the question of whether the insulator-to-metal (IMT) transition is caused by electronic or crystallographic processes through disentanglement of the different contributions in the time domain. We review our recent results achieved by femtosecond time-resolved photoelectron, optical, and coherent phonon spectroscopy and discuss them within the framework of a selection of latest, complementary studies of the ultrafast PIPT in VO2. We show that the population change of electrons and holes caused by photoexcitation launches a highly non-equilibrium plasma phase characterized by enhanced screening due to quasi-free carriers and followed by two branches of non-equilibrium dynamics: (i) an instantaneous (within the time resolution) collapse of the insulating gap that precedes charge carrier relaxation and significant ionic motion and (ii) an instantaneous lattice potential symmetry change that represents the onset of the crystallographic phase transition through ionic motion on longer timescales. We discuss the interconnection between these two non-thermal pathways with particular focus on the meaning of the critical fluence of the PIPT in different types of experiments. Based on this, we conclude that the PIPT threshold identified in optical experiments is most probably determined by the excitation density required to drive the lattice potential change rather than the IMT. These considerations suggest that the IMT can be driven by weaker excitation, predicting a transiently metallic, monoclinic state of VO2 that is not stabilized by the non-thermal structural transition and, thus, decays on ultrafast timescales.

  10. (Solid + liquid) phase equilibria of (Ca(H2PO2)2 + CaCl2 + H2O) and (Ca(H2PO2)2 + NaH2PO2 + H2O) ternary systems at T = 323.15 K

    International Nuclear Information System (INIS)

    Cao, Hong-yu; Zhou, Huan; Bai, Xiao-qin; Ma, Ruo-xin; Tan, Li-na; Wang, Jun-min

    2016-01-01

    Graphical abstract: Solubility diagram of the (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) system at T = (323.15 and 298.15) K. - Highlights: • Phase diagrams of Ca 2+ -H 2 PO 2 − -Cl − -H 2 O, Ca 2+ -Na + -H 2 PO 2 − -H 2 O at 323.15 K were obtained. • Incompatible double salt of NaCa(H 2 PO 2 ) 3 in Ca 2+ -Na + -H 2 PO 2 − -H 2 O system was determined. • Density diagram of the corresponding liquid were simultaneously measured. - Abstract: Calcium hypophosphite has been widely used as an anti-corrosive agent, flame retardant, fertilizer, assistant for Ni electroless plating, and animal nutritional supplement. High purity calcium hypophosphite can be synthesized via the replacement reaction of sodium hypophosphite and calcium chloride. In this work, the (solid + liquid) phase equilibria of (Ca(H 2 PO 2 ) 2 + CaCl 2 + H 2 O) and (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) ternary systems at T = 323.15 K were studied experimentally via the classical isothermal solubility equilibrium method, and the phase diagrams for these two systems were obtained. It was found that two solid salts of CaCl 2 ·2H 2 O and Ca(H 2 PO 2 ) 2 exist in the (Ca(H 2 PO 2 ) 2 + CaCl 2 + H 2 O) system, and three salts of Ca(H 2 PO 2 ) 2 , NaH 2 PO 2 ·H 2 O and one incompatible double salt, NaCa(H 2 PO 2 ) 3 occur in the (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) system.

  11. Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces.

    Science.gov (United States)

    He, Guangzhi; Zhang, Meiyi; Zhou, Qin; Pan, Gang

    2015-09-01

    Concentration and salinity conditions are the dominant environmental factors affecting the behavior of perfluorinated compounds (PFCs) on the surfaces of a variety of solid matrices (suspended particles, sediments, and natural minerals). However, the mechanism has not yet been examined at molecular scales. Here, the structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces induced by changes of the concentration level of PFOS and salt condition was investigated using molecular dynamics (MD) simulations. At low and intermediate concentrations all PFOS molecules directly interacted with the rutile (110) surface mainly by the sulfonate headgroups through electrostatic attraction, yielding a typical monolayer structure. As the concentration of PFOS increased, the molecules aggregated in a complex multi-layered structure, where an irregular assembling configuration was adsorbed on the monolayer structure by the van der Waals interactions between the perfluoroalkyl chains. When adding CaCl2 to the system, the multi-layered structure changed to a monolayer again, indicating that the addition of CaCl2 enhanced the critical concentration value to yield PFOS multilayer assemblies. The divalent Ca(2+) substituted for monovalent K(+) as the bridging counterion in PFOS adsorption. MD simulation may trigger wide applications in study of perfluorinated compounds (PFCs) from atomic/molecular scale. Copyright © 2015 Elsevier Ltd. All rights reserved.

  12. Rutile IrO2/TiO2 superlattices: A hyperconnected analog to the Ruddelsden-Popper structure

    Science.gov (United States)

    Kawasaki, Jason K.; Baek, David; Paik, Hanjong; Nair, Hari P.; Kourkoutis, Lena F.; Schlom, Darrell G.; Shen, Kyle M.

    2018-05-01

    Dimensionality and connectivity among octahedra play important roles in determining the properties, electronic structure, and phase transitions of transition-metal oxides. Here we demonstrate the epitaxial growth of (110)-oriented alternating layers of IrO2 and TiO2, both of which have the rutile structure. These (IrO2)n/(TiO2)2 superlattices consist of IrO6 and TiO6 octahedra tiled in a hyperconnected, edge- and corner-sharing network. Despite the large lattice mismatch between constituent layers (Δ d∥=-2.1 % and Δ c =+6.6 % ), our reactive molecular-beam epitaxy-grown superlattices show high structural quality as determined by x-ray diffraction and sharp interfaces as observed by transmission electron microscopy. The large strain at the interface is accommodated by an ordered interfacial reconstruction. The superlattices show persistent metallicity down to n =3 atomic layers, and angle-resolved photoemission spectroscopy measurements reveal quantized sub-bands with signatures of IrO2-IrO2 interlayer coupling.

  13. Study on defect properties of nanocrystalline TiO2 during phase transition by positron annihilation lifetime

    Science.gov (United States)

    Zheng, F.; Liu, Y.; Liu, Z.; Dai, Y.-Q.; Fang, P.-F.; Wang, S.-J.

    2012-08-01

    The defect properties of nanocrystalline TiO2 were investigated by positron annihilation lifetime spectroscopy (PALS) and X-ray diffraction (XRD) as a function of annealed temperature that ranged from 300 to 850 °C. Below 500 °C, the measured positron lifetimes of τ1 (200-206 ps) and τ2 (378-402 ps) revealed the existence of mono-vacancy and vacancy-clusters at grain surface and in the micro-void of intergranular region. Between 500 and 750 °C, the phase transition from anatase to rutile was probed by the variations of positron lifetime and XRD pattern. With the increasing temperature from 500 to 850 °C, the positron lifetime τ1, τ2 and its intensity I2 sharply decreased from 200 ps, 378 ps, and 60% to 135 ps, 274 ps, and 33%, respectively. The results clearly indicate that the mono-vacancy or vacancy-clusters at grain surface and micro-voids between the grains were annealed out during the phase transition.

  14. Effect of Cr-N codoping on structural phase transition, Raman modes, and optical properties of TiO2 nanoparticles

    Science.gov (United States)

    Hassnain Jaffari, G.; Tahir, Adnan; Ali, Naveed Zafar; Ali, Awais; Qurashi, Umar S.

    2018-04-01

    Noncompensated cation-anion codoping in TiO2 nanoparticles has been achieved by a chemical synthesis route. Significant reduction in the optical bandgap and enhancement in the absorption of visible light have been observed. Structural phase transformation has been tracked in detail as a function of doping and heat treatment temperature. Anatase to rutile phase transition temperature for doped samples was higher in comparison to the pure TiO2 nanoparticles. Nitrogen and chromium addition increases the phase transformation barrier, where the effect of the former dopant is of more significance. The Raman results showed an increase in the oxygen content with higher post annealing temperatures. With Cr incorporation, the peak associated with the Eg mode has been found to shift towards a higher wave number, while with nitrogen incorporation, the shift was towards a lower wave number. A decrease in reflectance with N co-doping for all samples, irrespective of phase and annealing temperatures, has been observed. In compositions with nitrogen of the same content, bandgap reduction was higher in the rutile phase in comparison to the anatase phase. In general, overall results revealed that with a higher loading fraction of ammonia, the N content increases, while Cr addition prevents nitrogen loss even up to high post annealing temperatures, i.e., 850 °C.

  15. Positron annihilation lifetime characterization of oxygen ion irradiated rutile TiO2

    Science.gov (United States)

    Luitel, Homnath; Sarkar, A.; Chakrabarti, Mahuya; Chattopadhyay, S.; Asokan, K.; Sanyal, D.

    2016-07-01

    Ferromagnetic ordering at room temperature has been induced in rutile phase of TiO2 polycrystalline sample by O ion irradiation. 96 MeV O ion induced defects in rutile TiO2 sample has been characterized by positron annihilation spectroscopic techniques. Positron annihilation results indicate the formation of cation vacancy (VTi, Ti vacancy) in these irradiated TiO2 samples. Ab initio density functional theoretical calculations indicate that in TiO2 magnetic moment can be induced either by creating Ti or O vacancies.

  16. A rapid hydrothermal synthesis of rutile SnO2 nanowires

    International Nuclear Information System (INIS)

    Lupan, O.; Chow, L.; Chai, G.; Schulte, A.; Park, S.; Heinrich, H.

    2009-01-01

    Tin oxide (SnO 2 ) nanowires with rutile structure have been synthesized by a facile hydrothermal method at 98 deg. C. The morphologies and structural properties of the as-grown nanowires/nanoneedles were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction, X-ray diffraction and Raman spectroscopy. The SEM images reveal tetragonal nanowires of about 10-100 μm in length and 50-100 nm in radius. The Raman scattering peaks indicate a typical rutile phase of the SnO 2 . The effects of molar ratio of SnCl 4 to NH 4 OH on the growth mechanism are discussed

  17. Density functional theory study of the mechanism of Li diffusion in rutile RuO2

    International Nuclear Information System (INIS)

    Jung, Jongboo; Cho, Maenghyo; Zhou, Min

    2014-01-01

    First-principle calculations are carried out to study the diffusion of Li ions in rutile structure RuO 2 , a material for positive electrodes in rechargeable Li ion batteries. The calculations focus on migration pathways and energy barriers for diffusion in Li-poor and Li-rich phases using the Nudged Elastic Band Method. Diffusion coefficients estimated based on calculated energy barriers are in good agreement with experimental values reported in the literature. The results confirm the anisotropic nature of diffusion of Li ions in one-dimensional c channels along the [001] crystalline direction of rutile RuO 2 and show that Li diffusion in the Li-poor phase is faster than in the Li-rich phase. The findings of fast Li diffusion and feasible Li insertion at low temperatures in the host rutile RuO 2 suggest this material is a good ionic conductor for Li transport. The finding also suggests possible means for enhancing the performance of RuO 2 -based electrode materials

  18. TiO2-Based Nanomaterials for Gas Sensing-Influence of Anatase and Rutile Contributions.

    Science.gov (United States)

    Zakrzewska, K; Radecka, M

    2017-12-01

    The paper deals with application of three nanomaterial systems: undoped TiO 2 , chromium-doped TiO 2 :Cr and TiO 2 -SnO 2 synthesized by flame spray synthesis (FSS) technique for hydrogen sensing. The emphasis is put on the role of anatase and rutile polymorphic forms of TiO 2 in enhancing sensitivity towards reducing gases. Anatase-to-rutile transformation is achieved by annealing of undoped TiO 2 in air at 700 °C, specific Cr doping and modification with SnO 2 . Undoped TiO 2 and TiO 2 -SnO 2 exhibit n-type behaviour and while TiO 2 : 5 at.% Cr is a p-type semiconductor. X-ray diffraction (XRD) has been applied to determine anatase-to-rutile weight ratio as well as anatase and rutile crystal size. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) have been used to characterize the structure and morphological parameters. Optical reflectometry enabled to find and compare the band gaps E g of anatase and rutile predominated compositions. Electrical properties, i.e. the electrical conductivity and values of constant phase element (CPE), have been established on the basis of impedance spectroscopy. Dynamic responses of the electrical resistance as a function of hydrogen concentration revealed that predominance of rutile in anatase/rutile mixture is beneficial for gas sensing. Partial transformation to rutile in all three material systems under study resulted in an increased sensitivity towards hydrogen. It is proposed that this effect can be explained in a similar way as in photocatalysis, i.e. by specific band alignment and electron transfer from rutile to anatase to facilitate oxygen preadsorption on the surface of anatase grains.

  19. Low temperature self-assembled growth of rutile TiO2/manganese oxide nanocrystalline films

    Science.gov (United States)

    Sun, Zhenya; Zhou, Daokun; Du, Jianhua; Xie, Yuxing

    2017-10-01

    We report formation of rutile TiO2 nanocrystal at low temperature range in the presence of α-MnO2 which self-assembled onto sulfanyl radical activated silicon oxide substrate. SEM, HRTEM, XPS and Raman spectroscopy were used to study the morphology and oxidation state of synthesised crystals. The results showed that when the α-MnO2 was reduced to Mn3O4, it induced the formation of rutile instead of anatase phase in the TiCl4-HCl aqueous system. The finding will promote the understanding of phase transformation mechanism when manganese oxide and titanium oxide co-exist in soil and water environment.

  20. Preparation and characterization of Sio2CaCl2 nanocomposite by the sol-gel method

    International Nuclear Information System (INIS)

    Tohidi, S. H.; Ziaie, F.; Abdolmaleki, A.

    2009-01-01

    The SiO 2 CaCl 2 hybrid porous materials were prepared by the sol-gel method. This process was conducted by the hydrolysis and condensation of Tetraethyl orthosilicate by replacement of ethanol from alcogel and drying at the ambient temperature to obtain xerogel structure. The alcogel samples were synthesized from Tetraethyl orthosilicate, EtOH, H 2 O, HCl, NH 4 OH and CaCl 2 , while the total molar ratio of the compounds was 1: 9: 4: 8 x 10 -4 , 8 x 10 -3 , respectively. Xerogel containing 30 wt % of CaCl 2 (dry matter) was prepared and characterized by Scanning Electron Microscopy, Transmission Electron Microscopy, Fourier Transmittance Infra Red spectrum, Energy Dispersive X-ray and Thermal Gravimetric Analysis systems. The results obtained from Scanning Electron Microscopy and Energy Dispersive X-ray showed the micrograph of CaCl 2 on the silica and chemical elemental analysis, respectively. On the other hand, The Transmission Electron Microscopy micrograph confirmed average particle size of SiO 2 -CaCl 2 about 50 nm and Fourier Transmittance Infra Red spectrum described the functional groups of the nano composite. The thermal analysis of SiO 2 -CaCl 2 nano composite was performed using Thermal Gravimetric Analysis system and the results showed that the suitable temperature for initial thermal treatment was about 200 d eg C .

  1. Growth of anatase and rutile phase TiO{sub 2} nanoparticles using pulsed laser ablation in liquid: Influence of surfactant addition and ablation time variation

    Energy Technology Data Exchange (ETDEWEB)

    Chaturvedi, Amita, E-mail: amita-chaturvedi@rrcat.gov.in [Laser Material Processing Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, MP (India); Joshi, M.P. [Laser Material Processing Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, MP (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai – 400094 (India); Mondal, P.; Sinha, A.K.; Srivastava, A.K. [Indus Synchrotron Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, MP (India)

    2017-02-28

    Highlights: • Ablations of Ti metal target were carried out in DI water and in 0.001 M SDS solution for different times using PLAL process. • Different characterization studies have been carried out to confirm the growth of TiO{sub 2} nanoparticles in both the liquid mediums. • Anatase phase TiO{sub 2} nanoparticles were obtained in DI water and rutile phase in 0.001 M SDS aqueous solution. • In surfactant solution, longer time ablation leads depletion of SDS molecules causes growth of anatase phase for 90 min. • Our studies confirmed the role of liquid ambience conditions variation over the different phase formations of nanoparticles. - Abstract: Titanium dioxide (TiO{sub 2}) nanoparticles were grown using nanosecond pulsed laser ablation of Ti target in DI water and in 0.001 M sodium dodecyl sulfate (SDS) surfactant aqueous solution. Growth was carried out with varying ablation times i. e. 30 min, 60 min and 90 min. The objective of our study was to investigate the influence of variations in liquid ambience conditions on the growth of the nanoparticles in a pulsed laser ablation in liquid (PLAL) process. Size, composition and optical properties of the grown TiO{sub 2} nanoparticles were investigated using transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), optical absorption, photoluminescence (PL) spectroscopy and X-ray diffraction (XRD) studies. The obtained nanoparticles of TiO{sub 2} were found almost spherical in shape and polycrystalline in nature in both the liquid mediums i.e. DI water and aqueous solution of surfactant. Nanoparticles number density was also found to increase with increasing ablation time in both the liquid mediums. However crystalline phase of the grown TiO{sub 2} nanoparticles differs with the change in liquid ambience conditions. Selected area electron diffraction (SAED), PL and XRD studies suggest that DI water ambience is favorable for the growth of anatase phase TiO{sub 2} nanoparticles for all

  2. Low-temperature preparation of rutile-type TiO2 thin films for optical coatings by aluminum doping

    Science.gov (United States)

    Ishii, Akihiro; Kobayashi, Kosei; Oikawa, Itaru; Kamegawa, Atsunori; Imura, Masaaki; Kanai, Toshimasa; Takamura, Hitoshi

    2017-08-01

    A rutile-type TiO2 thin film with a high refractive index (n), a low extinction coefficient (k) and small surface roughness (Ra) is required for use in a variety of optical coatings to improve the controllability of the reflection spectrum. In this study, Al-doped TiO2 thin films were prepared by pulsed laser deposition, and the effects of Al doping on their phases, optical properties, surface roughness and nanoscale microstructure, including Al distribution, were investigated. By doping 5 and 10 mol%Al, rutile-type TiO2 was successfully prepared under a PO2 of 0.5 Pa at 350-600 °C. The nanoscale phase separation in the Al-doped TiO2 thin films plays an important role in the formation of the rutile phase. The 10 mol%Al-doped rutile-type TiO2 thin film deposited at 350 °C showed excellent optical properties of n ≈ 3.05, k ≈ 0.01 (at λ = 400 nm) and negligible surface roughness, at Ra ≈ 0.8 nm. The advantages of the superior optical properties and small surface roughness of the 10 mol%Al-doped TiO2 thin film were confirmed by fabricating a ten-layered dielectric mirror.

  3. Optimization of pH, temperature and CaCl2 concentrations for Ricotta cheese production from Buffalo cheese whey using Response Surface Methodology.

    Science.gov (United States)

    Rashid, Abdul Ahid; Huma, Nuzhat; Zahoor, Tahir; Asgher, Muhammad

    2017-02-01

    The recovery of milk constituents from cheese whey is affected by various processing conditions followed during production of Ricotta cheese. The objective of the present investigation was to optimize the temperature (60-90 °C), pH (3-7) and CaCl2 concentration (2·0-6·0 mm) for maximum yield/recovery of milk constituents. The research work was carried out in two phases. In 1st phase, the influence of these processing conditions was evaluated through 20 experiments formulated by central composite design (CCD) keeping the yield as response factor. The results obtained from these experiments were used to optimize processing conditions for maximum yield using response surface methodology (RSM). The three best combinations of processing conditions (90 °C, pH 7, CaCl2 6 mm), (100 °C, pH 5, CaCl2 4 mm) and (75 °C, pH 8·4, CaCl2 4 mm) were exploited in the next phase for Ricotta cheese production from a mixture of Buffalo cheese whey and skim milk (9 : 1) to determine the influence of optimized conditions on the cheese composition. Ricotta cheeses were analyzed for various physicochemical (moisture, fat, protein, lactose, total solids, pH and acidity indicated) parameters during storage of 60 d at 4 ± 2 °C after every 15 d interval. Ricotta cheese prepared at 90 °C, pH 7 and CaCl2 6 mm exhibited the highest cheese yield, proteins and total solids, while high fat content was recorded for cheese processed at 100 °C, pH 5 and 4 mm CaCl2 concentration. A significant storage-related increase in acidity and NPN was recorded for all cheese samples.

  4. Thermodynamic evidence for phase transition in MoO2

    International Nuclear Information System (INIS)

    Jacob, K.T.; Saji, V.S.; Gopalakrishnan, J.; Waseda, Y.

    2007-01-01

    The standard Gibbs free energy of formation of MoO 2-δ , Δ f G 0 (MoO 2-δ ), has been measured over a wide temperature range (925 to 1925) K using an advanced version of bi-electrolyte solid-state electrochemical cell incorporating a buffer electrode: Pt vertical bar Mo + MoO 2-δ -parallel (Y 2 O 3 )ThO 2 -parallel (CaO)ZrO 2 -parallel O 2 (0.1 MPa) vertical bar Pt The Gibbs free energy of formation of MoO 2-δ , which is directly related to the measured cell e.m.f., can be represented by two linear segments: Δ f G 0 (MoO 2-δ )±570/(J.mol -1 )=-579,821+170.003(T/K), in the temperature range (925 to 1533) K, and Δ f G 0 (MoO 2-δ )±510/(J.mol -1 )=-564,634+160.096(T/K), in the temperature range (1533 to 1925) K. The change in slope at T = 1533 K is probably related to the phase transition of MoO 2 from monoclinic structure with space group P2 1 /c to tetragonal structure characteristic of rutile with space group P4 2 /mnm. The enthalpy and entropy change for the phase transition are: ΔH tr = (15.19 ± 2.1) kJ . mol -1 ; ΔS tr (9.91 ± 1.27) J . mol -1 . K -1 . The standard enthalpy of formation of MoO 2-δ at T = 298.15 K assessed by the third-law method is: Δ f H 0 (MoO 2-δ ) = (-592.28 ± 0.33) kJ . mol -1 . The new measurements refine thermodynamic data for MoO 2

  5. Synthesis of anatase and rutile TiO{sub 2} nanostructures from natural ilmenite

    Energy Technology Data Exchange (ETDEWEB)

    Wahyuingsih, Sayekti, E-mail: sayekti@mipa.uns.ac.id; Ramelan, Ari Handono; Pramono, Edi; Sulistya, Ariantama Djati; Argawan, Panji Rofa; Dharmawan, Frenandha Dwi; Rinawati, Ludfiaastu; Hanif, Qonita Awliya [Inorganic Materials Research Group, Faculty of Mathematic and Natural Science, Sebelas Maret University (Indonesia); Sulistiyono, Eko; Firdiyono, Florentinus [Metallurgy Extraction Laboratory, Central of Metallurgy Research LIPI, Serpong (Indonesia)

    2016-02-08

    Nanostructure anatase and rutile type TiO{sub 2} were synthesized from dissolution roasted ilmenite from natural ilmenite sand as the starting materials. Anatase TiO{sub 2} and rutile TiO{sub 2} (high crystallinity) with the diameters of 20–100 nm were obtained by calcined soluble ilmenite sand produced by leaching process. Calcinations of the xerogel TiO{sub 2} from liquor products were conducted for 4 hours at temperature of 450 °C. The samples were characterized by XRD (X-ray diffraction), STA (simultant thermal analysis), TEM (Transmission Electron Microscopy), and BET surface area. Titania Anatase-Rutile form as a mixture were produced by titania slag with the hydrolysis product. While, in another route, complete titania anatase phase was produced through hydrolysis and condensation steps of leach liquors. This synthesis methods provide a simple route to fabricate nanostructure TiO{sub 2} from low cost material.

  6. Construction of anatase/rutile TiO2 hollow boxes for highly efficient photocatalytic performance

    Science.gov (United States)

    Jia, Changchao; Zhang, Xiao; Yang, Ping

    2018-02-01

    Hollow TiO2 hierarchical boxes with suitable anatase and rutile ratios were designed for photocatalysis. The unique hierarchical structure was fabricated via a Topotactic synthetic method. CaTiO3 cubes were acted as the sacrificial templates to create TiO2 hollow hierarchical boxes with well-defined phase distribution. The phase composition of the hollow TiO2 hierarchical boxes is similar to that of TiO2 P25 nanoparticles (∼80% anatase, and 20% rutile). Compared with nanaoparticles, TiO2 hollow boxes with hierarchical structures exhibited an excellent performance in the photocatalytic degradation of methylene blue organic pollutant. Quantificationally, the degradation rate of the hollow boxes is higher than that of TiO2 P25 nanoparticles by a factor of 2.7. This is ascribed that hollow structure provide an opportunity for using incident light more efficiently. The surface hierarchical and well-organized porous structures are beneficial to supply more active sites and enough transport channels for reactant molecules. The boxes consist of single crystal anatase and rutile combined well with each other, which gives photon-generated carriers transfer efficiently.

  7. A thick hierarchical rutile TiO2 nanomaterial with multilayered structure

    International Nuclear Information System (INIS)

    Zhu, Shengli; Xie, Guoqiang; Yang, Xianjin; Cui, Zhenduo

    2013-01-01

    Highlights: ► We synthesized a new rutile TiO 2 nanomaterial with a hierarchical nanostructure. ► The nano architecture structure consist of nanorods and nanoflower arrays. ► The rutile TiO 2 nanomaterial is thick in size (several 10 μm). ► The TiO 2 nanomaterials present a multilayer structure. - Abstract: In the present paper, we synthesized a new type of rutile TiO 2 nanomaterial with a hierarchical nanostructure using a novel method, which combined dealloying process with chemical synthesis. The structure characters were examined using X-ray diffraction, scanning electron microscopy and transmission electron microscopy. The rutile TiO 2 nanomaterial is thick in size (several 10 μm). The hierarchical structure of the rutile TiO 2 nanomaterial consists of large quantities nanorods and nanoflower arrays. The nanoflowers consist of serveral nanopetals with diameter of 100–200 nm. The cross section of TiO 2 nanomaterials presents a multilayer structure with the layer thickness of about 3–5 μm. The rutile TiO 2 nanomaterial has high specific surface area. The formation mechanism of the rutile TiO 2 nanomaterial was discussed according to the experimental results. The rutile TiO 2 nanomaterial has potential applications in catalysis, photocatalysis and solar cells

  8. Excess electrons in reduced rutile and anatase TiO2

    Science.gov (United States)

    Yin, Wen-Jin; Wen, Bo; Zhou, Chuanyao; Selloni, Annabella; Liu, Li-Min

    2018-05-01

    As a prototypical photocatalyst, TiO2 is a material of scientific and technological interest. In photocatalysis and other applications, TiO2 is often reduced, behaving as an n-type semiconductor with unique physico-chemical properties. In this review, we summarize recent advances in the understanding of the fundamental properties and applications of excess electrons in reduced, undoped TiO2. We discuss the characteristics of excess electrons in the bulk and at the surface of rutile and anatase TiO2 focusing on their localization, spatial distribution, energy levels, and dynamical properties. We examine specific features of the electronic states for photoexcited TiO2, for intrinsic oxygen vacancy and Ti interstitial defects, and for surface hydroxyls. We discuss similarities and differences in the behaviors of excess electrons in the rutile and anatase phases. Finally, we consider the effect of excess electrons on the reactivity, focusing on the interaction between excess electrons and adsorbates.

  9. Neutralization of Na2PO4: Reaction between Na3PO4 and CaCL2

    International Nuclear Information System (INIS)

    Xia Shenglan; Wang Luning

    1990-01-01

    The results of reaction Na 3 PO 4 with CaCl 2 in water at ambient and higher temperature are described. The reaction rate of Na 3 PO 4 with CaCl 2 is slow at ambient temperature and the reaction is complete at 260 deg C after 2 h. The products are Ca(OH) 2 and Ca 5 (PO 4 ) 3 (OH). The quantity of them is dependent upon the quanity of Na 3 PO 4 and CaCl 2 contained in water, all of them control pH of water

  10. Distinctive toxicity of TiO2 rutile/anatase mixed phase nanoparticles on Caco-2 cells.

    Science.gov (United States)

    Gerloff, Kirsten; Fenoglio, Ivana; Carella, Emanuele; Kolling, Julia; Albrecht, Catrin; Boots, Agnes W; Förster, Irmgard; Schins, Roel P F

    2012-03-19

    Titanium dioxide has a long-standing use as a food additive. Micrometric powders are, e.g., applied as whiteners in confectionary or dairy products. Possible hazards of ingested nanometric TiO(2) particles for humans and the potential influence of varying specific surface area (SSA) are currently under discussion. Five TiO(2)-samples were analyzed for purity, crystallinity, primary particle size, SSA, ζ potential, and aggregation/agglomeration. Their potential to induce cytotoxicity, oxidative stress, and DNA damage was evaluated in human intestinal Caco-2 cells. Only anatase-rutile containing samples, in contrast to the pure anatase samples, induced significant LDH leakage or mild DNA damage (Fpg-comet assay). Evaluation of the metabolic competence of the cells (WST-1 assay) revealed a highly significant correlation between the SSA of the anatase samples and cytotoxicity. The anatase/rutile samples showed higher toxicity per unit surface area than the pure anatase powders. However, none of the samples affected cellular markers of oxidative stress. Our findings suggest that both SSA and crystallinity are critical determinants of TiO(2)-toxicity toward intestinal cells. © 2012 American Chemical Society

  11. Simultaneous synthesis of anatase colloidal and multiple-branched rutile TiO{sub 2} nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Trong Tung; Duong, Ngoc Huyen [School of Engineering Physics, Hanoi University of Science and Technology, Hanoi (Viet Nam); Mai, Xuan Dung [Dept. of Chemistry, Hanoi Pedagogical University No2, Vinh Phuc (Viet Nam)

    2017-03-15

    Facile synthesis of titanium dioxide (TiO{sub 2} ) nanostructures with controllability over their cystallinity, dimensions, and shape is in demand for diverse optoelectronic applications. Anatase colloidal particles and precipitates of rutile bundles were synthesized simultaneously using HCl catalyzed sol–gel process with titanium tetrachloride as Ti precursor. The crystallinity and the morphology of these two separable TiO{sub 2} phases were studied by X-ray diffraction, Raman spectroscopy, and transmission electron microscopy. The results show that by varying HCl concentration during synthesis, dimensions of colloidal anatase can be tuned from spherical particles with a diameter of 2–5 nm to nanorods of dimension of 4 nm (width) × 14 nm (length). The rutile bundles whose size increased with aging time consisted of multiple branches with elongation along c-axis. Both anatase nanorods and rutile bundles can be applied as highly efficient photocatalysts or electron conduits.

  12. Nature of complexing of glycogen with iodine in presence of CaCl2

    International Nuclear Information System (INIS)

    Bobrova, L.N.

    1986-01-01

    The absorption and dichroic absorbance of an iodine complex of muscle glycogen were studied as a function of the CaCl 2 concentration. It was found that high CaCl 2 concentrations, at which the staining of glycogen upon interaction with iodine increases sharply, destabilize the α-glucan helix and lead to a disturbance in the formation of a specific chromophore of the iodine-glycogen complex, which is indicated by the loss of dichroism. The stained chromophore appearing upon a simultaneous decrease in the dichroism is evidently produced by a nonhelical mechanism and is therefore nonspecific. This nonspecific chromophore may be the source of errors in spectrophotometric characterization of the structure of glycogens. It was shown using rabbit skeletal muscle and liver glycogens that the Krisman method, in which concentrated solutions of CaCl 2 are used, does not reveal the differences in the structure of the glycogens that are found at low CaCl 2 concentrations. The unfavorable effect of high CaCl 2 concentrations on helix formation must be kept in mind in a determination of the stoichiometry of the interaction of iodine with α-glucan

  13. Appearance of large crystalline domains in VO{sub 2} films grown on sapphire (001) and their phase transition characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Azhan, Nurul Hanis; Su, Kui; Okimura, Kunio, E-mail: okifn@keyaki.cc.u-tokai.ac.jp [Graduate School of Science and Technology, Tokai University, Hiratsuka 259-1292 (Japan); Zaghrioui, Mustapha; Sakai, Joe [GREMAN, UMR 7347 CNRS, Université François Rabelais de Tours, Parc de Grandmont 37200 Tours (France)

    2015-06-28

    We report the first observation of large crystalline domains of several μm-size in VO{sub 2} films deposited on Al{sub 2}O{sub 3} (001) substrates by rf-biased reactive sputtering technique. The large crystalline domains, dominated with random in-plane oriented growth of (011){sub M1}-orientation, appear only under adequate substrate biasing, such as 10 W, while most biasing conditions result in conventional nanosized grains of highly oriented (010){sub M1}-orientation. Two temperature-controlled analyses, x-ray diffraction and micro-Raman spectroscopy, have revealed that some parts of large crystalline domains undergo intermediate monoclinic (M2) phase during the thermally-induced structural phase transition from monoclinic (M1) to rutile-tetragonal (R) phase. As an effect of the appearance of large crystalline domains, the film showed in-plane tensile stress, resulting in high T{sub IMT} of 69 °C due to the elongation of the V-V distance in its low-temperature monoclinic phase.

  14. Electrochemical reduction behavior of simplified simulants of vitrified radioactive waste in molten CaCl2

    Science.gov (United States)

    Katasho, Yumi; Yasuda, Kouji; Nohira, Toshiyuki

    2018-05-01

    The electrochemical reduction of two types of simplified simulants of vitrified radioactive waste, simulant 1 (glass component only: SiO2, B2O3, Na2O, Al2O3, CaO, Li2O, and ZnO) and simulant 2 (also containing long-lived fission product oxides, ZrO2, Cs2O, PdO, and SeO2), was investigated in molten CaCl2 at 1103 K. The behavior of each element was predicted from the potential-pO2- diagram constructed from thermodynamic data. After the immersion of simulant 1 into molten CaCl2 without electrolysis, the dissolution of Na, Li, and Cs was confirmed by inductively coupled plasma atomic emission spectrometry and mass spectrometry analysis of the samples. The scanning electron microscopy/energy dispersive X-ray and X-ray diffraction analyses of simulants 1 and 2 electrolyzed at 0.9 V vs. Ca2+/Ca confirmed that most of SiO2 had been reduced to Si. After the electrolysis of simulants 1 and 2, Al, Zr, and Pd remained in the solid phase. In addition, SeO2 was found to remain partially in the solid phase and partially evaporate, although a small quantity dissolved into the molten salt.

  15. The El Teniente porphyry Cu-Mo deposit from a hydrothermal rutile perspective

    Science.gov (United States)

    Rabbia, Osvaldo M.; Hernández, Laura B.; French, David H.; King, Robert W.; Ayers, John C.

    2009-11-01

    Mineralogical, textural, and chemical analyses (EPMA and PIXE) of hydrothermal rutile in the El Teniente porphyry Cu-Mo deposit help to better constrain ore formation processes. Rutile formed from igneous Ti-rich phases (sphene, biotite, Ti-magnetite, and ilmenite) by re-equilibration and/or breakdown under hydrothermal conditions at temperatures ranging between 400°C and 700°C. Most rutile nucleate and grow at the original textural position of its Ti-rich igneous parent mineral phase. The distribution of Mo content in rutile indicates that low-temperature (˜400-550°C), Mo-poor rutile (5.4 ± 1.1 ppm) is dominantly in the Mo-rich mafic wallrocks (high-grade ore), while high-temperature (˜550-700°C), Mo-rich rutile (186 ± 20 ppm) is found in the Mo-poor felsic porphyries (low-grade ore). Rutile from late dacite ring dikes is a notable exception to this distribution pattern. The Sb content in rutile from the high-temperature potassic core of the deposit to its low-temperature propylitic fringe remains relatively constant (35 ± 3 ppm). Temperature and Mo content of the hydrothermal fluids in addition to Mo/Ti ratio, modal abundance and stability of Ti-rich parental phases are key factors constraining Mo content and provenance in high-temperature (≥550°C) rutile. The initial Mo content of parent mineral phases is controlled by melt composition and oxygen fugacity as well as timing and efficiency of fluid-melt separation. Enhanced reduction of SO2-rich fluids and sulfide deposition in the Fe-rich mafic wallrocks influences the low-temperature (≤550°C) rutile chemistry. The data are consistent with a model of fluid circulation of hot (>550°C), oxidized (ƒO2 ≥ NNO + 1.3), SO2-rich and Mo-bearing fluids, likely exsolved from deeper crystallizing parts of the porphyry system and fluxed through the upper dacite porphyries and related structures, with metal deposition dominantly in the Fe-rich mafic wallrocks.

  16. Accelerating the sludge disintegration potential of a novel bacterial strain Planococcus jake 01 by CaCl2 induced deflocculation.

    Science.gov (United States)

    Kavitha, S; Saranya, T; Kaliappan, S; Adish Kumar, S; Yeom, Ick Tae; Rajesh Banu, J

    2015-01-01

    The present study investigates the impacts of phase separated disintegration through CaCl2 (calcium chloride) mediated biosurfactant producing bacterial pretreatment. In the initial phase of the study, the flocs were disintegrated (deflocculation) with 0.06g/gSS of CaCl2. In the subsequent phase, the sludge biomass was disintegrated (cell disintegration) through potent biosurfactant producing new novel bacteria, Planococcus jake 01. The pretreatment showed that suspended solids reduction and chemical oxygen demand solubilization for deflocculated - bacterially pretreated sludge was found to be 17.14% and 14.14% which were comparatively higher than flocculated sludge (treated with bacteria alone). The biogas yield potential of deflocculated - bacterially pretreated, flocculated, and control sludges were observed to be 0.322(L/gVS), 0.225(L/gVS) and 0.145(L/gVS) respectively. To our knowledge, this is the first study to present the thorough knowledge of biogas production potential through a novel phase separated biosurfactant bacterial pretreatment. Copyright © 2014 Elsevier Ltd. All rights reserved.

  17. VO2 microcrystals as an advanced smart window material at semiconductor to metal transition

    Science.gov (United States)

    Basu, Raktima; Magudapathy, P.; Sardar, Manas; Pandian, Ramanathaswamy; Dhara, Sandip

    2017-11-01

    Textured VO2(0 1 1) microcrystals are grown in the monoclinic, M1 phase which undergoes a reversible first order semiconductor to metal transition (SMT) accompanied by a structural phase transition to rutile tetragonal, R phase. Around the phase transition, VO2 also experiences noticeable change in its optical and electrical properties. A change in color of the VO2 micro crystals from white to cyan around the transition temperature is observed, which is further understood by absorption of red light using temperature dependent ultraviolet-visible spectroscopic analysis and photoluminescence studies. The absorption of light in the red region is explained by the optical transition between Hubbard states, confirming the electronic correlation as the driving force for SMT in VO2. The thermochromism in VO2 has been studied for smart window applications so far in the IR region, which supports the opening of the band gap in semiconducting phase; whereas there is hardly any report in the management of visible light. The filtering of blue light along with reflection of infrared above the semiconductor to metal transition temperature make VO2 applicable as advanced smart windows for overall heat management of a closure.

  18. VO2 microcrystals as an advanced smart window material at semiconductor to metal transition

    International Nuclear Information System (INIS)

    Basu, Raktima; Pandian, Ramanathaswamy; Dhara, Sandip; Magudapathy, P; Sardar, Manas

    2017-01-01

    Textured VO 2 (0 1 1) microcrystals are grown in the monoclinic, M1 phase which undergoes a reversible first order semiconductor to metal transition (SMT) accompanied by a structural phase transition to rutile tetragonal, R phase. Around the phase transition, VO 2 also experiences noticeable change in its optical and electrical properties. A change in color of the VO 2 micro crystals from white to cyan around the transition temperature is observed, which is further understood by absorption of red light using temperature dependent ultraviolet–visible spectroscopic analysis and photoluminescence studies. The absorption of light in the red region is explained by the optical transition between Hubbard states, confirming the electronic correlation as the driving force for SMT in VO 2 . The thermochromism in VO 2 has been studied for smart window applications so far in the IR region, which supports the opening of the band gap in semiconducting phase; whereas there is hardly any report in the management of visible light. The filtering of blue light along with reflection of infrared above the semiconductor to metal transition temperature make VO 2 applicable as advanced smart windows for overall heat management of a closure. (paper)

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

    Science.gov (United States)

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

    2017-06-01

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

  20. Optical studies of cobalt implanted rutile TiO2 (110) surfaces

    International Nuclear Information System (INIS)

    Joshi, Shalik Ram; Padmanabhan, B.; Chanda, Anupama; Mishra, Indrani; Malik, V.K.; Mishra, N.C.; Kanjilal, D.; Varma, Shikha

    2016-01-01

    Highlights: • The present study displays formation of nanostructures after Co implantation on TiO 2 surfaces. • Preferential sputtering leads to the creation of oxygen vacancies on the surface. • A large enhancement in visible light absorbance (nearly 5 times compared to pristine) is observed. • Creation of self-organized nanostructures and Ti 3+ oxygen vacancies promote photoabsorption. • Formation of Co-nanoclusters and Co–Ti–O phase play concerted role in enhancing photo-absorption. - Abstract: Present study investigates the photoabsorption properties of single crystal rutile TiO 2 (110) surfaces after they have been implanted with low fluences of cobalt ions. The surfaces, after implantation, demonstrate fabrication of nanostructures and anisotropic nano-ripple patterns. Creation of oxygen vacancies (Ti 3+ states), development of cobalt nano-clusters as well as band gap modifications have also been observed. Results presented here demonstrate that fabrication of self organized nanostructures, upon implantation, along with the development of oxygen vacancies and ligand field transitions of cobalt ion promote the enhancement of photo-absorbance in both UV (∼2 times) and visible (∼5 times) regimes. These investigations on nanostructured TiO 2 surfaces can be important for photo-catalysis.

  1. Proportion of influence phases anatase and rutile TiO{sub 2} in the photoluminescence 538 nm emission wavelength; Influencia da proporcao das fases anatasio e rutilo na fotoluminescincia do TiO{sub 2} em comprimento de onda de emissao de 538 nm

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, D.S.; Diniz, V.C.S.; Araujo, P.M.A.G.; Costa, A.C.F.M., E-mail: dagobertoufcg@gmail.com [Universidade Federal de Campina Grande (UFCG), PB (Brazil); Viana, R.S.; Junior, S.A. [Universidade Federal de Pernambuco (UFPE), PE (Brazil)

    2016-07-01

    TiO2 is one of the most studied materials in the technology area, especially in photoluminescent applications involving catalysts from the biosensor. Therefore, we propose to obtain the Pechini method TiO{sub 2} molar ratio of citric acid/metal ions of 3:1 and 4:1 in order to investigate the influence of the proportion of anatase and rutile phases with the photoluminescence excitation wavelength of 538nm emission. The samples were characterized by X-ray diffraction, thermal analysis and excitation spectroscopy. The results indicate the presence of two phases, with a proportion of 78.99 and 83.58 and 21.01% of anatase and rutile 16.42%, density 3.82 and 3.70 g/cm{sup 3} and excitement in length wave emission 538nm with maximum intensity 91289.2 and 71880,7 cps for samples 3:1 and 4:1, respectively. Sample 3:1 with the highest percentage of rutile phase favored photoluminescence. (author)

  2. Behavior of the antiferromagnetic phase transition near the fermion condensation quantum phase transition in YbRh{sub 2}Si{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Shaginyan, V.R., E-mail: vrshag@thd.pnpi.spb.r [Petersburg Nuclear Physics Institute, RAS, Gatchina 188300 (Russian Federation); Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Popov, K.G. [Komi Science Center, Ural Division, RAS, Syktyvkar 167982 (Russian Federation)

    2010-01-11

    Low-temperature specific-heat measurements on YbRh{sub 2}Si{sub 2} at the second order antiferromagnetic (AF) phase transition reveal a sharp peak at T{sub N}=72 mK. The corresponding critical exponent alpha turns out to be alpha=0.38, which differs significantly from that obtained within the framework of the fluctuation theory of second order phase transitions based on the scale invariance, where alphaapprox =0.1. We show that under the application of magnetic field the curve of the second order AF phase transitions passes into a curve of the first order ones at the tricritical point leading to a violation of the critical universality of the fluctuation theory. This change of the phase transition is generated by the fermion condensation quantum phase transition. Near the tricritical point the Landau theory of second order phase transitions is applicable and gives alphaapprox =1/2. We demonstrate that this value of alpha is in good agreement with the specific-heat measurements.

  3. Study of the Bulk Charge Carrier Dynamics in Anatase and Rutile TiO2 Single Crystals by Femtosecond Time Resolved Spectroscopy

    KAUST Repository

    Maity, Partha

    2018-04-02

    Understanding of the fundamentals behind charge carriers of photo-catalytic materials are still illusive hindering progress in our quest for renewable energy. TiO2 anatase and rutile are the most understood phases in photo-catalysis and serve as the best model for fundamental studies. Their ultrafast charge carrier dynamics especially on TiO2 anatase single crystal (the most active phase) are unresolved. Here femtosecond time resolved spectroscopy (TRS) was carried out to explore the dynamics of photo-excited charge carriers’ recombination in anatase single crystal, for the first time using pump fluence effects, and compares it to that of the rutile single crystal. A significant difference in charge carrier recombination rates between both crystals is observed. We found that the time constants for carrier recombination are two orders of magnitude slower for anatase (101) when compared to those of rutile (110). Moreover, bulk defects introduced by reduction of the samples via annealing in ultra-high vacuum resulted in faster recombination rates for both polymorphs. Both states (fresh and reduced) probed by pump fluence dependence measurements revealed that the major recombination channel in fresh and reduced anatase and reduced rutile is the first-order Shockley–Reed mediated. However, for fresh rutile, third-body Auger recombination was observed, attributed to the presence of higher density of intrinsic charge carriers. At all excitation wavelengths and fluence investigated, anatase (101) single crystal show longer charge carrier lifetime when compared to rutile (110) single. This may explain the superiority of the anatase phase for the electron transfer H+ reduction to molecular hydrogen.

  4. Textural improvement of salt-reduced Alaska pollack (Theragra chalcogramma) roe product by CaCl2.

    Science.gov (United States)

    Chen, Chaoping; Okazaki, Emiko; Osako, Kazufumi

    2016-12-15

    Salt-reduced Alaska pollack roe benefits public health by decreasing NaCl intake; however, it has a poor texture with low breaking strength. This study addresses the feasibility of NaCl reduction in salted roe products, with focusing on the improvement of breaking strength using CaCl2. Salted roe products were prepared by immersing Alaska pollack roe in either NaCl solutions (3.5, 7.0, 15.0, 20.0, and 25.0%) or 7.0% NaCl solutions with added CaCl2 (0.0, 0.5, 1.0, 2.0, and 3.0%). Breaking strength, moisture and salt contents, eggshell protein composition of the salted roe products, as well as total endogenous transglutaminase (TGase) activity in various NaCl and CaCl2 concentrations were analyzed. CaCl2 addition enhanced eggshell protein crosslinking and breaking strength of the salt-reduced roe products. An acyl transfer reaction catalyzed by calcium-dependent TGase may be responsible for the eggshell protein crosslinking and improved texture. Thus, we successfully developed a salt-reduced Alaska roe product using CaCl2. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. Experimental studies on cycling stable characteristics of inorganic phase change material CaCl2·6H2O-MgCl2·6H2O modified with SrCl2·6H2O and CMC

    Science.gov (United States)

    He, Meizhi; Yang, Luwei; Zhang, Zhentao

    2018-01-01

    By means of mass ratio method, binary eutectic hydrated salts inorganic phase change thermal energy storage system CaCl2·6H2O-20wt% MgCl2·6H2O was prepared, and through adding nucleating agent 1wt% SrCl2·6H2O and thickening agent 0.5wt% carboxy methyl cellulose (CMC), inoganic phase change material (PCM) modified was obtained. With recording cooling-melting curves simultaneously, this PCM was frozen and melted for 100 cycles under programmable temperature control. After per 10 cycles, the PCM was charaterized by differential scanning calorimeter (DSC), X-ray diffraction (XRD) and density meter, then analysing variation characteristics of phase change temperature, supercooling degree, superheat degree, latent heat, crystal structure and density with the increase of cycle index. The results showed that the average values of average phase change temperature for cooling and heating process were 25.70°C and 27.39°C respectively with small changes. The average values of average supercooling and superheat degree were 0.59°C and 0.49°C respectively, and the maximum value was 1.10°C. The average value and standard deviation of latent heat of fusion were 120.62 J/g and 1.90 J/g respectively. Non-molten white solid sediments resulted from phase separation were tachyhydrite (CaMg2Cl6·12H2O), which was characterized by XRD. Measuring density of the PCM after per 10 cycles, and the results suggested that the total mass of tachyhydrite was limited. In summary, such modified inoganic PCM CaCl2·6H2O-20wt% MgCl2·6H2O-1wt% SrCl2·6H2O-0.5wt% CMC could stay excellent circulation stability within 100 cycles, and providing reference value in practical use.

  6. Photodegradation of phenol by N-Doped TiO2 anatase/rutile nanorods assembled microsphere under UV and visible light irradiation

    International Nuclear Information System (INIS)

    Mohamed, Mohamad Azuwa; Salleh, W.N.W.; Jaafar, Juhana; Ismail, A.F.; Nor, Nor Azureen Mohamad

    2015-01-01

    N-doped TiO 2 anatase/rutile nanorods assembled microspheres were successfully synthesized via a simple and direct sol–gel method containing titanium-n-butoxide Ti(OBu) 4 as a precursor material, nitric acid as a catalyst, and isopropanol as a solvent. By manipulating calcination temperature, the photocatalyst consisting of different phase compositions of anatase and rutile was obtained. The prepared TiO 2 nanoparticles were characterized by means of x-ray diffraction (XRD), field emission scanning microscope (FESEM), atomic force microscopy (AFM), Brunauer–Emmett–Teller (BET) analysis, UV–Vis–NIR spectroscopy, and fourier transform infrared (FTIR). The results from UV–Vis–NIR spectroscopy and FTIR revealed the direct incorporation of nitrogen in TiO 2 lattice since visible absorption capability was observed at 400–600 nm. XPS study indicated the incorporation of nitrogen as dopant in TiO 2 at binding energies of 396.8, 397.5, 398.7, 399.8, and 401 eV. Calcination temperature was observed to have a great influence on the photocatalytic activity of the TiO 2 nanorods. The photocatalytic activity of the prepared mixed phase of anatase/rutile TiO 2 nanoparticles was measured by photodegradation phenol in an aqueous solution under UV and visible irradiations. N-doped TiO 2 anatase/rutile nanorods assembled microsphere (consists of 38.3% anatase and 61.7% rutile) that was prepared at 400 °C exhibited the highest photocatalytic activity after irradiated under visible and UV light for 540 min. The high performance of photocatalyst materials could be obtained by adopting a judicious combination of anatase/rutile prepared at optimum calcination conditions. - Highlights: • Synthesis of N-Doped TiO 2 Anatase/Rutile Nanorods via simple preparation method. • Direct incorporation of HNO 3 as the nitrogen dopant source. • The photocatalytic properties were studied upon UV and visible light irradiation. • The optimum calcination temperature is 400 °C for

  7. Phase transitions in (NH4)2MoO2F4 crystal

    Science.gov (United States)

    Krylov, Alexander; Laptash, Natalia; Vtyurin, Alexander; Krylova, Svetlana

    2016-11-01

    The mechanisms of temperature and high pressure phase transitions have been studied by Raman spectroscopy. Room temperature (295 K) experiments under high hydrostatic pressure up to 3.6 GPa for (NH4)2 MoO2 F4 have been carried out. Experimental data indicates a phase transition into a new high-pressure phase for (NH4)2 MoO2 F4 at 1.2 GPa. This phase transition is related to the ordering anion octahedron groups [MoO2 F4]2- and is not associated with ammonium group. Raman spectra of small non-oriented crystals ranging from 10 to 350 K have been observed. The experiment shows anion groups [MoO2 F4]2- and ammonium in high temperature phase are disordered. The phase transition at T1 = 269.8 K is of the first-order, close to the tricritical point. The first temperature phase transition is related to the ordering anion octahedron groups [MoO2 F4]2-. Second phase transitions T2 = 180 K are associated with the ordering of ammonium. The data presented within this study demonstrate that 2D correlation analysis combined with traditional Raman spectroscopy are powerful tool to study phase transitions in the crystals.

  8. Rutile nanopowders for pigment production: Formation mechanism and particle size prediction

    Science.gov (United States)

    Zhang, Wu; Tang, Hongxin

    2018-01-01

    Formation mechanism and particle size prediction of rutile nanoparticles for pigment production were investigated. Anatase nanoparticles were observed by oriented attachment with parallel lattice fringe spaces of 0.2419 nm. Upon increasing the calcination temperature, the (1 1 0) plane of rutile was gradually observed, suggesting that the anatase (1 0 3) planes undergo internal structural rearrangement of oxygen and titanium ions into rutile phase due to ionic diffusion. Backpropagation neural network was used to predict particle size of rutile nanopowders, the prediction errors were all smaller than 2%, providing an efficient method to control particle size in pigment production.

  9. Qualidade de carambolas azedas cv. 'Golden Star' tratadas com CaCl2 por imersão e armazenadas sob refrigeração Quality of starfruit cv 'Golden Star' treated with CaCl2 and stored under refrigerated conditions

    Directory of Open Access Journals (Sweden)

    Leandro Camargo Neves

    2004-04-01

    Full Text Available No presente trabalho, avaliou-se o efeito de diferentes concentrações de CaCl2 aplicadas na pós-colheita de carambolas cv. 'Golden Star, durante o armazenamento refrigerado (AR. Os frutos colhidos fisiologicamente maturos foram selecionados pela ausência de defeitos e imersos em soluções de CaCl2, em diferentes concentrações, em temperatura ambiente (22 °C por 20 minutos. Após aplicação dos tratamentos T1 - controle (0% de CaCl2; T2 - CaCl2 a 1%; T3 - CaCl2 a 2%; T4 - CaCl2 a 3%, e T5 - CaCl2 a 4%, os frutos foram colocados em câmara frigorífica, por 35 dias, a 12 ± 0,5ºC e 95 ± 3%, e mais 3 dias a 22 ± 3°C e 72 ± 5% de umidade relativa (UR. 24 horas após a colheita e a cada sete dias, amostras foram retiradas da AR, mantidas por 12 horas em condições ambiente (22 ± 3°C e 72 ± 5% UR e analisadas quanto ao teor de cálcio na polpa, perda de massa fresca, coloração da epiderme, firmeza de polpa (FP, sólidos solúveis totais (SST, acidez total titulável (ATT e a ocorrência de distúrbios fisiológicos. Ao final do experimento, foi feita uma análise sensorial. Observou-se que os frutos imersos em solução de CaCl2 a 2% apresentaram menor perda de massa fresca e maior firmeza de polpa. As carambolas deste tratamento também não apresentaram manchas e podridões e foram preferidas pelos julgadores no teste de preferência. Os sólidos solúveis totais, a acidez total titulável e a coloração não apresentaram diferença estatística entre os tratamentos. Na análise de teores de cálcio adsorvido pelos frutos, determinou-se que quanto, maior a concentração da solução de CaCl2 aplicada, maior a concentração de cálcio presente na polpa.In the present work were evaluated the effects of different CaCl2 concentrations applied after harvest on starfruit cv. Golden Star, during refrigerated storage (RS. The fruits were harvested at physiological maturity stage, selected free of defects and immersed for 20 minutes at

  10. Raman study of CaDNA films as a function of water content and excess CaCl2 concentration: Stability of the B conformation.

    Science.gov (United States)

    Schwenker, Megan; Marlowe, Robert; Lee, Scott; Rupprecht, Allan

    2006-03-01

    Highly oriented, wet-spun films of CaDNA expand in the direction perpendicular to the helical axis as the hydration of the film is increased. CaDNA films with a high CaCl2 content show an unexpected shrinkage at a relative humidity of about 93%. We have performed Raman experiments on CaDNA films as a function of both water content and excess CaCl2 concentration in order to determine if this unexpected shrinkage might be related to a conformational transition of the DNA molecules. We find that the DNA molecules remain in the B conformation for all salt contents down to a relative humidity of 59%.

  11. Effects of nano anatase-rutile TiO2 volume fraction with natural dye containing anthocyanin on the dye sensitized solar cell performance

    Science.gov (United States)

    Agustini, S.; Wahyuono, R. A.; Sawitri, D.; Risanti, D. D.

    2013-09-01

    Since its first development, efforts to improve efficiency of Dye Sensitized Solar Cell (DSSC) are continuously carried out, either through selection of dye materials, the type of semiconductor, counter electrode design or the sandwiched structure. It is widely known that anatase and rutile are phases of TiO2 that often being used for fabrication of DSSC. Rutile is thermodynamically more stable phase having band-gap suitable for absorption of sunlight spectrum. On the other hand, anatase has higher electrical conductivity, capability to adsorp dye as well as higher electron diffusion coefficient than those of rutile. Present research uses mangosteen pericarp and Rhoeo spathacea extracted in ethanol as natural dye containing anthocyanin. These dyes were characterized by using UV-Vis and FTIR, showing that the absorption maxima peaks obtained at 389 nm and 413 nm, for mangosteen and Rhoeo spathacea, respectively. The nano TiO2 was prepared by means of co-precipitation method. The particle size were 9-11 nm and 54.5 nm for anatase and rutile, respectively, according to Scherrer's equation. DSSCs were fabricated in various volume fractions of anatase and rutile TiO2. The fabricated DSSCs were tested under 17 mW/cm2 of solar irradiation. The current-voltage (I-V) characteristic of DSSCs employing 75%: 25% volume fraction of anatase and rutile TiO2 have outstanding result than others. The highest conversion efficiencies of 0.037% and 0.013% are obtained for DSSC employing natural dye extract from mangosteen pericarp and Rhoeo spathacea, respectively.

  12. Photodegradation of phenol by N-Doped TiO{sub 2} anatase/rutile nanorods assembled microsphere under UV and visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, Mohamad Azuwa [Advanced Membrane Technology Research Centre, UniversitiTeknologi Malaysia, 81310 Skudai, Johor Bahru (Malaysia); Faculty of Petroleum and Renewable Energy Engineering, UniversitiTeknologi Malaysia, 81310 Skudai, Johor Bahru (Malaysia); Salleh, W.N.W., E-mail: hayati@petroleum.utm.my [Advanced Membrane Technology Research Centre, UniversitiTeknologi Malaysia, 81310 Skudai, Johor Bahru (Malaysia); Faculty of Petroleum and Renewable Energy Engineering, UniversitiTeknologi Malaysia, 81310 Skudai, Johor Bahru (Malaysia); Jaafar, Juhana; Ismail, A.F.; Nor, Nor Azureen Mohamad [Advanced Membrane Technology Research Centre, UniversitiTeknologi Malaysia, 81310 Skudai, Johor Bahru (Malaysia); Faculty of Petroleum and Renewable Energy Engineering, UniversitiTeknologi Malaysia, 81310 Skudai, Johor Bahru (Malaysia)

    2015-07-15

    N-doped TiO{sub 2} anatase/rutile nanorods assembled microspheres were successfully synthesized via a simple and direct sol–gel method containing titanium-n-butoxide Ti(OBu){sub 4} as a precursor material, nitric acid as a catalyst, and isopropanol as a solvent. By manipulating calcination temperature, the photocatalyst consisting of different phase compositions of anatase and rutile was obtained. The prepared TiO{sub 2} nanoparticles were characterized by means of x-ray diffraction (XRD), field emission scanning microscope (FESEM), atomic force microscopy (AFM), Brunauer–Emmett–Teller (BET) analysis, UV–Vis–NIR spectroscopy, and fourier transform infrared (FTIR). The results from UV–Vis–NIR spectroscopy and FTIR revealed the direct incorporation of nitrogen in TiO{sub 2} lattice since visible absorption capability was observed at 400–600 nm. XPS study indicated the incorporation of nitrogen as dopant in TiO{sub 2} at binding energies of 396.8, 397.5, 398.7, 399.8, and 401 eV. Calcination temperature was observed to have a great influence on the photocatalytic activity of the TiO{sub 2} nanorods. The photocatalytic activity of the prepared mixed phase of anatase/rutile TiO{sub 2} nanoparticles was measured by photodegradation phenol in an aqueous solution under UV and visible irradiations. N-doped TiO{sub 2} anatase/rutile nanorods assembled microsphere (consists of 38.3% anatase and 61.7% rutile) that was prepared at 400 °C exhibited the highest photocatalytic activity after irradiated under visible and UV light for 540 min. The high performance of photocatalyst materials could be obtained by adopting a judicious combination of anatase/rutile prepared at optimum calcination conditions. - Highlights: • Synthesis of N-Doped TiO{sub 2} Anatase/Rutile Nanorods via simple preparation method. • Direct incorporation of HNO{sub 3} as the nitrogen dopant source. • The photocatalytic properties were studied upon UV and visible light irradiation.

  13. Preparation and characterization of phase-pure anatase and rutile TiO2 powder by new chemistry route

    International Nuclear Information System (INIS)

    Pereira, E. A.; Montanhera, M.A.; Paula, F.R.; Spada, E.R.

    2014-01-01

    Titanium dioxide (TiO 2 ) is used in a wire range applications such as photocatalysis and sensor device. In this work is shown a new and effective method for the preparation of TiO 2 nanocrystalline in the crystallographic forms, anatase and rutile. The method involves dissolving the TiOSO 4 powder in H 2 O 2 solution and thermal treatment of amorphous precipitate. The technique of X-ray diffraction was used to follow the structure evolution of amorphous precipitate. Pure anatase structure and rutile are obtained at 600 deg C and 1000 deg C with a grain size estimated 24 and 55 nm respectively. TiO 2 nanoparticles is a promising alternative of the low cost whose potential for solar cells deserve a careful evaluation, especially in hybrid solar cells that employs TiO 2 as electron acceptor and as transport channels. (author)

  14. Combined toxicity of two crystalline phases (anatase and rutile) of Titania nanoparticles towards freshwater microalgae: Chlorella sp

    Energy Technology Data Exchange (ETDEWEB)

    Iswarya, V.; Bhuvaneshwari, M.; Alex, Sruthi Ann; Iyer, Siddharth; Chaudhuri, Gouri [Centre for Nanobiotechnology, VIT University, Vellore (India); Chandrasekaran, Prathna Thanjavur [Department of Materials Engineering, Indian Institute of Science, Bangalore (India); Bhalerao, Gopalkrishna M.; Chakravarty, Sujoy [UGC-DAE CSR, Kalpakkam Node, Kokilamedu (India); Raichur, Ashok M. [Department of Materials Engineering, Indian Institute of Science, Bangalore (India); Chandrasekaran, N. [Centre for Nanobiotechnology, VIT University, Vellore (India); Mukherjee, Amitava, E-mail: amit.mookerjea@gmail.com [Centre for Nanobiotechnology, VIT University, Vellore (India)

    2015-04-15

    Highlights: • Toxicity of two crystalline phases of titania NPs on freshwater microalgae studied. • (Anatase, Rutile) mixture showed additive and antagonistic effect on microalgae. • Rutile had more colloidal stability than anatase and binary mixtures. • ROS generation varied with the crystallinity of the NPs. • Ultrastructural damages observed in TEM images. - Abstract: In view of the increasing usage of anatase and rutile crystalline phases of titania NPs in the consumer products, their entry into the aquatic environment may pose a serious risk to the ecosystem. In the present study, the possible toxic impact of anatase and rutile nanoparticles (individually and in binary mixture) was investigated using freshwater microalgae, Chlorella sp. at low exposure concentrations (0.25, 0.5 and 1 mg/L) in freshwater medium under UV irradiation. Reduction of cell viability as well as a reduction in chlorophyll content were observed due to the presence of NPs. An antagonistic effect was noted at certain concentrations of binary mixture such as (0.25, 0.25), (0.25, 0.5), and (0.5, 0.5) mg/L, and an additive effect for the other combinations, (0.25, 1), (0.5, 0.25), (0.5, 1), (1, 0.25), (1, 0.5), and (1, 1) mg/L. The hydrodynamic size analyses in the test medium revealed that rutile NPs were more stable in lake water than the anatase and binary mixtures [at 6 h, the sizes of anatase (1 mg/L), rutile NPs (1 mg/L), and binary mixture (1, 1 mg/L) were 948.83 ± 35.01 nm, 555.74 ± 19.93 nm, and 1620.24 ± 237.87 nm, respectively]. The generation of oxidative stress was found to be strongly dependent on the crystallinity of the nanoparticles. The transmission electron microscopic images revealed damages in the nucleus and cell membrane of algal cells due to the interaction of anatase NPs, whereas rutile NPs were found to cause chloroplast and internal organelle damages. Mis-shaped chloroplasts, lack of nucleus, and starch-pyrenoid complex were noted in binary

  15. Postharvest behavior of tamarillo (Solanum betaceum Cav. treated with CaCl2 under different storage temperatures

    Directory of Open Access Journals (Sweden)

    Lida Paola Pinzón-Gómez

    2014-08-01

    Full Text Available The tamarillo, or tree tomato, produced in Colombia, has great potential for commercialization in the global market for tropical exotic fruits, but suffers quality losses during the postharvest phase due to the use of inappropriate technologies. In order to extend the postharvest life of these fruits, the effect of calcium chloride (CaCl2 and different storage temperatures was evaluated. A completely randomized design was used, where the block criterion was the temperature with three treatments (control and calcium chloride doses of 570 and 862 mM and three blocks (6, 9°C and ambient temperature [20°C], for a total of nine experimental treatments monitored every five days for 20 days. The CaCl2 treatments delayed softening over time, as compared to the control but did not affect the other quality attributes. Generally, the fruits stored at low temperatures lost less fresh weight and had a lower respiration rate as compared with the fruits stored at the ambient temperature. During the postharvest, it was observed that the fruits had a pH between 3.84 and 4.36, total acidity between 0.57 and 1.6% and 9.79°Brix on average. The physicochemical properties of the tamarillo were more affected by the ambient temperature than by the application of CaCl2. The temperature of 9°C is recommended for maintaining the quality of this fruit for 20 days.

  16. The Effect of CaCl2 as The Cross Linked Agent on Physic and Chemistry Properties of Whey Protein Edible Film

    Directory of Open Access Journals (Sweden)

    Manik Eirry Sawitri

    2012-02-01

    Full Text Available The  aim of this research was to know effect percentage CaCl2 addition as the cross linked agent on physic and chemistry properties of whey protein edible film. The design of this research was completely randomized design, consisted of four treatments: C1 (CaCl2 0.15%, C2 (CaCl2 0.20%, C3 (CaCl2 0.25% and C4 (CaCl2 0.30% which each treatment had three repetitions. The variables were water vapor permeability (wvp, protein solubility, microstructure and electroforetic. The result showed that there was highly significant effect (P<0.01 of the addition CaCl2 on the wvp and protein solubility. C2 treatment gave lower wvp value and protein solubility. CaCl2 addition gave structure of edible film look like porous and not flat on its surface. The electroresis look occured at band more thin with molecular weight 14-18 kDa.   Keywords: edible film whey prtein, CaCl2

  17. Formation of rutile fasciculate zone induced by sunlight irradiation at room temperature and its hemocompatibility

    International Nuclear Information System (INIS)

    Zhang, Xuan-Hui; Zheng, Xiang; Cheng, Yuan; Li, Guo-Hua; Chen, Xiao-Ping; Zheng, Jian-Hui

    2013-01-01

    The fasciculate zone of phase pure rutile was fabricated under sunlight irradiation at room temperature, using titanium tetrachloride as a sole precursor. The crystal phase, morphology and microstructure, and optical absorption behavior of the samples were characterized by X-ray Diffraction, High-Resolution Transmission Electron Microscope (HRTEM) and UV–vis Diffuse Reflectance Spectra (DRS), respectively. XRD results show that the crystal phase of the sample is composed of rutile only, and a lattice distortion displays in the crystallite of the sample. HRTEM results show that the morphology of rutile particle is fasciculate zone constituted of nanoparticles with a diameter of 4–7 nm, and these particles grow one by one and step by step. The pattern of the selected area electron diffraction of the sample is Kikuchi type, which can be attributed to the predominant orientation growth of rutile nanoparticles along [001] induced by sunlight irradiation. DRS results show that the absorption threshold of the sample is 415 nm, corresponding to the band gap energy of 2.99 eV, which is lower than the band gap energy of rutile, 3.03 eV. Blood compatibility measurement shows that the sample has no remarkable effect on hemolytic and coagulation activity. The percent hemolysis of red blood cells is less than 5% even treated with a big dosage of the fasciculate rutile and under UV irradiation, and there are no obvious changes of plasma recalcification time after the rutile treatment. Thus, the novel structure of rutile fasciculate has low potential toxicity for blood and is hemocompatibility safe. Highlights: • A novel approach to fabricate the fasciculate zone of phase pure rutile • The fasciculate grows from a particle to nanorod and to fasciculate, step by step. • A preferred orientation growth induced by sunlight irradiation in the fasciculate • The rutile fasciculate is low toxicity for blood and is hemocompatibility safe

  18. Study of paramagnetic defect centers in as-grown and annealed TiO2 anatase and rutile nanoparticles by a variable-temperature X-band and high-frequency (236 GHz) EPR.

    Science.gov (United States)

    Misra, S K; Andronenko, S I; Tipikin, D; Freed, J H; Somani, V; Prakash, Om

    2016-03-01

    Detailed EPR investigations on as-grown and annealed TiO 2 nanoparticles in the anatase and rutile phases were carried out at X-band (9.6 GHz) at 77, 120-300 K and at 236 GHz at 292 K. The analysis of EPR data for as-grown and annealed anatase and rutile samples revealed the presence of several paramagnetic centers: Ti 3+ , O - , adsorbed oxygen (O 2 - ) and oxygen vacancies. On the other hand, in as-grown rutile samples, there were observed EPR lines due to adsorbed oxygen (O 2 - ) and the Fe 3+ ions in both Ti 4+ substitutional positions, with and without coupling to an oxygen vacancy in the near neighborhood. Anatase nanoparticles were completely converted to rutile phase when annealed at 1000° C, exhibiting EPR spectra similar to those exhibited by the as-grown rutile nanoparticles. The high-frequency (236 GHz) EPR data on anatase and rutile samples, recorded in the region about g = 2.0 exhibit resolved EPR lines, due to O - and O 2 - ions enabling determination of their g-values with higher precision, as well as observation of hyperfine sextets due to Mn 2+ and Mn 4+ ions in anatase.

  19. LEED-IV study of the rutile TiO2(110)-1x2 surface with a Ti-interstitial added-row reconstruction

    International Nuclear Information System (INIS)

    Blanco-Rey, M.; Mendez, J.; Lopez, M. F.; Roman, E.; Martin-Gago, J. A.; Andres, P. L. de; Abad, J.; Rogero, C.

    2007-01-01

    Upon sputtering and annealing in UHV at ∼1000 K, the rutile TiO 2 (110) surface undergoes a 1x1→1x2 phase transition. The resulting 1x2 surface is Ti rich, formed by strands of double Ti rows as seen on scanning tunneling microscopic images, but its detailed structure and composition have been subject to debate in the literature for years. Recently, Park et al. [Phys. Rev. Lett. 96, 226105 (2006)] have proposed a model where Ti atoms are located on interstitial sites with Ti 2 O stoichiometry. This model, when it is analyzed using LEED-IV data [Phys. Rev. Lett. 96, 0055502 (2006)], does not yield an agreement between theory and experiment as good as the previous best fit for Onishi and Iwasawa's model for the long-range 1x2 reconstruction. Therefore, the Ti 2 O 3 added row is the preferred one from the point of view low-energy electron diffraction

  20. Experimental and Theoretical Equation of State of GeO2 to 1.2 Mbars

    Science.gov (United States)

    Dutta, R.; White, C.; Greenberg, E.; Prakapenka, V. B.; Duffy, T. S.

    2017-12-01

    Germanium dioxide, GeO2, has been used widely as an analog in structural studies of crystalline, amorphous, and liquid SiO2 at high pressures (Micoulaut et al. 2006). Crystalline GeO2 follows a similar sequence of phase transitions as crystalline SiO2 but at substantially lower pressures making it useful as an analog for the behavior of silica in deep interiors of terrestrial and extra-solar planets. However, much of the existing work on GeO2 is fragmentary, and there is limited experimental data above 50 GPa. In this study, we report detailed equation of state (EOS) data for four phases (rutile, CaCl2, α-PbO2 and pyrite-type) of GeO2 using both laser-heated diamond anvil cell experiments and theoretical density functional theory (DFT) calculations. Experiments were conducted at sector 13 of the Advanced Photon Source. The rutile phase was synthesized from α-quartz starting material by laser heating at 4.7 GPa. The pressure-volume data for this phase can be fit using a 3rd order Birch-Murnaghan equation of state (EOS) with V0 = 55.33 Å3 (fixed), K0 = 225(10) GPa, K0' = 5(1), where V0, K0, K0' are the zero-pressure volume, bulk modulus and its pressure derivative respectively. In a separate run, the CaCl2-type phase was synthesized at 35.9 GPa and the sample remained in this structure up to 68.3 GPa. The EOS parameters in this case are V0 = 55.9 (1) Å3, K0 = 238 (4) GPa and K0' = 4 (fixed). The α-PbO2-type phase was examined between 51 and 90 GPa, yielding the following EOS parameters: V0 = 107.6 (2) Å3, K0 = 291 (5) GPa and K0' = 4 (fixed). The pyrite-type phase was then synthesized and examined up to the peak pressure of 119.5 GPa. The best fit to the data is obtained using V0 = 100.7 (1) Å3, K0 = 339 (4) GPa and K0' = 4 (fixed). These values will be compared with the results of theoretical calculations using different exchange correlation functionals. Our results will also be compared with shock wave data for GeO2 to better understand the behavior of this

  1. Crystallization and segregation in vitreous rutile films annealed at high temperature

    International Nuclear Information System (INIS)

    Omari, M.A.; Sorbello, R.S.; Aita, C.R.

    2005-01-01

    Vitreous titania films with rutile short-range order were sputter deposited on unheated fused silica substrates, sequentially annealed at 973 and 1273 K, and examined by Raman microscopy, scanning electron microscopy, and x-ray diffraction. A segregated microstructure developed after the 1273 K anneal. This microstructure consists of supermicron-size craters dispersed in a matrix of submicron rutile crystals. Ti-O short-range order in the craters is characteristic of a mixture of two high pressure phases, m-TiO 2 (monoclinic P2 1 /c space group) and α-TiO 2 (tetragonal Pbcn space group). We calculated that a high average compressive stress parallel to the substrate must be accommodated in the films at 1273 K, caused by the difference in the thermal expansion coefficients of titania and fused silica. The formation of the segregated microstructure is modeled by considering two processes at work at 1273 K to lower a film's internal energy: crystallization and nonuniform stress relief. The Gibbs-Thomson relation shows that small m-TiO 2 crystallites are able to form directly from vitreous TiO 2 at 1273 K. However, the preferred mechanism for forming α-TiO 2 is likely to be by epitaxial growth at crystalline rutile twin boundaries (secondary crystallization). Both phases are denser than crystalline rutile and reduce the average thermal stress in the films

  2. Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite

    Science.gov (United States)

    Moučka, Filip; Kolafa, Jiří; Lísal, Martin; Smith, William R.

    2018-06-01

    We present a molecular-level simulation study of CaCl2 in water and crystalline hydrates formed by CaCl2 at ambient (298.15 K, 1 bar) conditions and at a high-temperature high-pressure state (365 K, 275 bars) typical of hydraulic fracturing conditions in natural-gas extraction, at which experimental properties are poorly characterized. We focus on simulations of chemical potentials in both solution and crystalline phases and on the salt solubility, the first time to our knowledge that such properties have been investigated by molecular simulation for divalent aqueous electrolytes. We first extend our osmotic ensemble Monte Carlo simulation technique [F. Moučka et al., J. Phys. Chem. B 115, 7849-7861 (2011)] to such solutions. We then describe and apply new methodology for the simulation of the chemical potentials of the experimentally observed crystalline hydrates at ambient conditions (antarcticite, CaCl2.6H2O) and at high-temperature conditions (sinjarite, CaCl2.2H2O). We implement our methodologies using for both phases the CaCl2 transferable force field (FF) based on simple point charge-extended water developed by Mamatkulov et al. [J. Chem. Phys. 138, 024505 (2013)], based on training sets involving single-ion and ion-pair low-concentration solution properties at near-ambient conditions. We find that simulations of the solution chemical potentials at high concentrations are somewhat problematic, exhibiting densities diverging from experimental values and accompanied by dramatically decreasing particle mobility. For the solid phases, the sinjarite crystalline lattice differs from experiment only slightly, whereas the simulations of antarcticite completely fail, due to instability of the crystalline lattice. The FF thus only successfully yields the sinjarite solubility, but its value m = 8.0(7) mol kg-1H2O lies well below the experimentally observed solubility range at 1 bar pressure of (12m, 15m) in the temperature interval (320 K, 400 K). We conclude that the

  3. Effect of rutile TiO{sub 2} on the photocatalytic performance of g-C{sub 3}N{sub 4}/brookite-TiO{sub 2-x}N{sub y} photocatalyst for NO decomposition

    Energy Technology Data Exchange (ETDEWEB)

    Li, Huihui, E-mail: lihh@lzu.edu.cn [Key Laboratory for Magnetism Magnetic Materials of the Ministry of Education, Lanzhou University, 222 south Tianshui Road, Lanzhou, 730000 (China); Wu, Xiaoyong [Wuhan University of Technology, 122 Luoshi Road, Wuhan 430070 (China); Yin, Shu [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan); Katsumata, Kenichi [Photocatalysis International Research Center, Research Institute for Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba, 278-8510 (Japan); Wang, Yuhua [Key Laboratory for Magnetism Magnetic Materials of the Ministry of Education, Lanzhou University, 222 south Tianshui Road, Lanzhou, 730000 (China)

    2017-01-15

    Graphical abstract: g-C{sub 3}N{sub 4}/rutile-brookite TiO{sub 2-x}Ny forms a Z-scheme photocatalytic system, which shows improvement on the photocatalytic activity than that of g-C{sub 3}N{sub 4}/single brookite TiO{sub 2-x}N{sub y}. - Highlights: • g-C{sub 3}N{sub 4}/rutile-brookite TiO{sub 2-x}N{sub y} forms a Z-scheme photocatalytic system. • Photogenerated electrons can efficiently transfer from rutile TiO{sub 2} to g-C{sub 3}N{sub 4}. • Single brookite TiO{sub 2-x}N{sub y} shows lower photo-utilization efficiency than rutile-brookite mixed one. • DeNO{sub x} activities of brookite TiO{sub 2-x}N{sub y} hybrids decrease with g-C{sub 3}N{sub 4} amount increase. - Abstract: Novel g-C{sub 3}N{sub 4}/rutile-brookite TiO{sub 2-x}N{sub y} composite photocatalysts were fabricated through a facile solvothermal approach. The effect of rutile phase TiO{sub 2} with brookite TiO{sub 2} and g-C{sub 3}N{sub 4} on the photocatalytic activity of g-C{sub 3}N{sub 4}/nitrogen-doped TiO{sub 2} composite was studied. The photocatalytic performance of the photocatalyst was evaluated by measuring the degradation of NO gas under visible and UV light irradiation. It is suggested that g-C{sub 3}N{sub 4}/rutile-brookite TiO{sub 2-x}N{sub y} forms a Z-scheme photocatalytic system, which shows improvement on the photocatalytic activity than that of g-C{sub 3}N{sub 4}/single brookite TiO{sub 2-x}N{sub y}. By importing rutile phase TiO{sub 2-x}N{sub y}, the photogenerated electrons can efficiently transfer from rutile TiO{sub 2} to g-C{sub 3}N{sub 4}, which results in the separation of electron and hole pairs, enhancing the photocatalytic ability. However, single brookite TiO{sub 2-x}N{sub y} can not remove the photogenerated electrons efficiently and the photocatalytic performances of composites decrease with g-C{sub 3}N{sub 4} amount increase.

  4. High-Order Ca(II)-Chloro Complexes in Mixed CaCl2-LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics Simulations.

    Science.gov (United States)

    Wang, Yu-Lin; Wang, Ying; Yi, Hai-Bo

    2016-07-21

    In this study, the structural characteristics of high-coordinated Ca-Cl complexes present in mixed CaCl2-LiCl aqueous solution were investigated using density functional theory (DFT) and molecular dynamics (MD) simulations. The DFT results show that [CaClx](2-x) (x = 4-6) clusters are quite unstable in the gas phase, but these clusters become metastable when hydration is considered. The MD simulations show that high-coordinated Ca-chloro complexes are possible transient species that exist for up to nanoseconds in concentrated (11.10 mol·kg(-1)) Cl(-) solution at 273 and 298 K. As the temperature increases to 423 K, these high-coordinated structures tend to disassociate and convert into smaller clusters and single free ions. The presence of high-order Ca-Cl species in concentrated LiCl solution can be attributed to their enhanced hydration shell and the inadequate hydration of ions. The probability of the [CaClx](2-x)aq (x = 4-6) species being present in concentrated LiCl solution decreases greatly with increasing temperature, which also indicates that the formation of the high-coordinated Ca-Cl structure is related to its hydration characteristics.

  5. Phase transitions in K-doped MoO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Alves, L. M. S., E-mail: leandro-fisico@hotmail.com; Lima, B. S. de; Santos, C. A. M. dos [Departamento de Engenharia de Materiais, Escola de Engenharia de Lorena-USP, Lorena, São Paulo 12602-810 (Brazil); Rebello, A.; Masunaga, S. H.; Neumeier, J. J. [Department of Physics, Montana State University, P.O. Box 173840, Bozeman, Montana 59717-3840 (United States); Leão, J. B. [NIST Center for Neutron Research, National Institute of Standards and Technology, 100 Bureau Dr. MS 6102, Gaithersburg, Maryland 20899-6102 (United States)

    2014-05-28

    K{sub 0.05}MoO{sub 2} has been studied by x-ray and neutron diffractometry, electrical resistivity, magnetization, heat capacity, and thermal expansion measurements. The compound displays two phase transitions, a first-order phase transition near room temperature and a second-order transition near 54 K. Below the transition at 54 K, a weak magnetic anomaly is observed and the electrical resistivity is well described by a power-law temperature dependence with exponent near 0.5. The phase transitions in the K-doped MoO{sub 2} compound have been discussed for the first time using neutron diffraction, high resolution thermal expansion, and heat capacity measurements as a function of temperature.

  6. High pressure structural phase transitions of TiO2 nanomaterials

    International Nuclear Information System (INIS)

    Li Quan-Jun; Liu Bing-Bing

    2016-01-01

    Recently, the high pressure study on the TiO 2 nanomaterials has attracted considerable attention due to the typical crystal structure and the fascinating properties of TiO 2 with nanoscale sizes. In this paper, we briefly review the recent progress in the high pressure phase transitions of TiO 2 nanomaterials. We discuss the size effects and morphology effects on the high pressure phase transitions of TiO 2 nanomaterials with different particle sizes, morphologies, and microstructures. Several typical pressure-induced structural phase transitions in TiO 2 nanomaterials are presented, including size-dependent phase transition selectivity in nanoparticles, morphology-tuned phase transition in nanowires, nanosheets, and nanoporous materials, and pressure-induced amorphization (PIA) and polyamorphism in ultrafine nanoparticles and TiO 2 -B nanoribbons. Various TiO 2 nanostructural materials with high pressure structures are prepared successfully by high pressure treatment of the corresponding crystal nanomaterials, such as amorphous TiO 2 nanoribbons, α -PbO 2 -type TiO 2 nanowires, nanosheets, and nanoporous materials. These studies suggest that the high pressure phase transitions of TiO 2 nanomaterials depend on the nanosize, morphology, interface energy, and microstructure. The diversity of high pressure behaviors of TiO 2 nanomaterials provides a new insight into the properties of nanomaterials, and paves a way for preparing new nanomaterials with novel high pressure structures and properties for various applications. (topical review)

  7. First-principles atomistic Wulff constructions for an equilibrium rutile TiO2 shape modeling

    Science.gov (United States)

    Jiang, Fengzhou; Yang, Lei; Zhou, Dali; He, Gang; Zhou, Jiabei; Wang, Fanhou; Chen, Zhi-Gang

    2018-04-01

    Identifying the exposed surfaces of rutile TiO2 crystal is crucial for its industry application and surface engineering. In this study, the shape of the rutile TiO2 was constructed by applying equilibrium thermodynamics of TiO2 crystals via first-principles density functional theory (DFT) and Wulff principles. From the DFT calculations, the surface energies of six low-index stoichiometric facets of TiO2 are determined after the calibrations of crystal structure. And then, combined surface energy calculations and Wulff principles, a geometric model of equilibrium rutile TiO2 is built up, which is coherent with the typical morphology of fully-developed equilibrium TiO2 crystal. This study provides fundamental theoretical guidance for the surface analysis and surface modification of the rutile TiO2-based materials from experimental research to industry manufacturing.

  8. Highly flexible self-standing film electrode composed of mesoporous rutile TiO2/C nanofibers for lithium-ion batteries

    International Nuclear Information System (INIS)

    Zhao Bote; Cai Rui; Jiang Simin; Sha Yujing; Shao Zongping

    2012-01-01

    There is increasing interest in flexible, safe, high-power thin-film lithium-ion batteries which can be applied to various modern devices. Although TiO 2 in rutile phase is highly attractive as an anode material of lithium-ion batteries for its high thermal stability and theoretical capacity of 336 mA h g −1 and low price, its inflexibility and sluggish lithium intercalation kinetics of bulk phase strongly limit its practical application for particular in thin-film electrode. Here we show a simple way to prepare highly flexible self-standing thin-film electrodes composed of mesoporous rutile TiO 2 /C nanofibers with low carbon content ( 2 in as-fabricated nanofibers. Big size (10 cm × 4 cm), flexible thin film is obtained after heat treatment under 10%H 2 –Ar at 900 °C for 3 h. After optimization, the diameter of fibers can reach as small as ∼110 nm, and the as-prepared rutile TiO 2 films show high initial electrochemical activity with the first discharge capacity as high as 388 mA h g −1 . What is more, very stable reversible capacities of ∼122, 92, and 70 mA h g −1 are achieved respectively at 1, 5 and 10 C rates with negligible decay rate within 100 cycling times.

  9. Room temperature ferromagnetism of iron-doped rutile TiO{sub 2} nanorods synthesized by a low temperature method

    Energy Technology Data Exchange (ETDEWEB)

    Melghit, Khaled [Chemistry Department, College of Science, Sultan Qaboos University, P.O. Box 36, Al-Khodh 123 (Oman)], E-mail: melghit@squ.edu.om; Bouziane, Khalid [Physics Department, College of Science, Sultan Qaboos University, P.O. Box 36, Al-Khodh 123 (Oman)

    2008-04-03

    Nanorods of Fe-TiO{sub 2} were synthesized at 100 deg. C and room pressure by mixing titanium oxide wet gel TiO{sub 2}.xH{sub 2}O with a boiling solution of iron nitrate. The results of EDAX, performed on different selected area of the sample, revealed a homogeneous composition of about 3 at% Fe. Electron diffraction and XRD measurements show that the as-prepared Fe-TiO{sub 2} and annealed one at 550 deg. C have both a single rutile structure with no indication about the presence of a secondary phase. The transmission electron microscopy (TEM) micrographs show that both as-prepared Fe-TiO{sub 2} and annealed one at 550 deg. C have nanorod-shape with dimensions length by diameter of about 60 x 5 nm and 52 x 12 nm, respectively. Magnetization measurements show that both samples present a nonzero remanence and a coercivity of 108 and 120 Oe, respectively. At higher temperature, 850 deg. C, Fe-TiO{sub 2} decomposes to rutile TiO{sub 2} and new iron-titanate phase.

  10. Deformation and microstructure of rutile

    International Nuclear Information System (INIS)

    Blanchin, M.G.; Bursill, L.A.; Lafage, C.

    1989-01-01

    Studies of the mechanical properties of rutiles are described, in particular the behaviour of the elastic limit under compression with respect to variations in temperature (pure rutile), intrinsic non-stoichiometry (pure rutile reduced under low oxygen pressure) and extrinsic non-stoichiometry (rutile doped with chromia and alumina). A wide range of values is obtained, which may be understood in terms of the interaction of dislocations belonging to the slip systems {101} and {110} with impurities, non-stoichiometric small and extended defects and precipitates. Transmission electron microscopy at medium resolution as well as high resolution electron microscopy have been used to relate mechanical behaviour with microstructure. 43 refs., 18 figs., 2 tabs

  11. Rutile TiO2 nanorod arrays directly grown on Ti foil substrates towards lithium-ion micro-batteries

    International Nuclear Information System (INIS)

    Dong Shanmu; Wang Haibo; Gu Lin; Zhou Xinhong; Liu Zhihong; Han Pengxian; Wang Ya; Chen Xiao; Cui Guanglei; Chen Liquan

    2011-01-01

    Nanosized rutile TiO 2 is one of the most promising candidates for anode material in lithium-ion micro-batteries owing to their smaller dimension in ab-plane resulting in an enhanced performance for area capacity. However, few reports have yet emerged up to date of rutile TiO 2 nanorod arrays growing along c-axis for Li-ion battery electrode application. In this study, single-crystalline rutile TiO 2 nanorod arrays growing directly on Ti foil substrates have been fabricated using a template-free method. These nanorods can significantly improve the electrochemical performance of rutile TiO 2 in Li-ion batteries. The capacity increase is about 10 times in comparison with rutile TiO 2 compact layer.

  12. Epitaxial single-crystal thin films of MnxTi1-xO2-δ grown on (rutile)TiO2 substrates with pulsed laser deposition: Experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    Ilton, Eugene S.; Droubay, Timothy C.; Chaka, Anne M.; Kovarik, Libor; Varga, Tamas; Arey, Bruce W.; Kerisit, Sebastien N.

    2015-02-01

    Epitaxial rutile-structured single-crystal MnxTi1-xO2-δ films were synthesized on rutile- (110) and -(001) substrates using pulsed laser deposition. The films were characterized by reflection high-energy electron diffraction (RHEED), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and aberration-corrected transmission electron microscopy (ACTEM). Under the present conditions, 400oC and PO2 = 20 mTorr, single crystal epitaxial thin films were grown for x = 0.13, where x is the nominal average mole fraction of Mn. In fact, arbitrarily thick films could be grown with near invariant Mn/Ti concentration profiles from the substrate/film interface to the film surface. In contrast, at x = 0.25, Mn became enriched towards the surface and a secondary nano-scale phase formed which appeared to maintain the basic rutile structure but with enhanced z-contrast in the tunnels, or tetrahedral interstitial sites. Ab initio thermodynamic calculations provided quantitative estimates for the destabilizing effect of expanding the β-MnO2 lattice parameters to those of TiO2-rutile, the stabilizing effect of diluting Mn with increasing Ti concentration, and competing reaction pathways.

  13. Gold Cluster Diffusion Kinetics on Stoichiometric and Reduced Surfaces of Rutile TiO 2 (110)

    Energy Technology Data Exchange (ETDEWEB)

    Goldman, Nir; Browning, Nigel D.

    2011-06-16

    Gold clusters on rutile TiO2 are known to serve as efficient oxidation catalysts for pollutants and environmental contaminants. However, the mechanism by which highly mobile small clusters migrate and aggregate into larger species relevant to gold’s catalytic activity remains unresolved. We report herein on ab initio simulations of the diffusion of atomic gold clusters up to the trimer on rutile TiO2(110) surfaces. We show that, on the stoichiometric surface, both the dimer and the trimer can exhibit relatively low surface mobility due to high energetic barriers for diffusion out of their energetic minima coupled with low barriers for the reverse motion. On the reduced surface, these clusters can diffuse relatively quickly between energetic minima within the oxygen vacancy site due to the large degree of vibrational entropy in their transition states. Our computed diffusion times provide a point of comparison for future experiments and will aid in development of models of gold cluster island sintering.

  14. Lattice defects in rutile, TiO2

    International Nuclear Information System (INIS)

    Nakagawa, M.; Itoh, H.; Nakanishi, S.; Kondo, K.; Okada, M.; Atobe, K.

    1991-01-01

    Rutile, TiO 2 , having a relatively high melting point exhibits strong optical absorption after neutron irradiation (8 x 10 16 n f /cm 2 ) at 15K. The band peak is located near 0.96 μ, having a FWHM of 0.87 eV (at liquid nitrogen temperature). After inverse recovery at 120K, lattice defects due probably to F centers are annealed out at about 220K. (author)

  15. First-principles investigation of aluminum intercalation and diffusion in TiO2 materials: Anatase versus rutile

    Science.gov (United States)

    Tang, Weiqiang; Xuan, Jin; Wang, Huizhi; Zhao, Shuangliang; Liu, Honglai

    2018-04-01

    Aluminum-ion batteries, emerging as a promising post-lithium battery solution, have been a subject of increasing research interest. Yet, most existing aluminum-ion research has focused on electrode materials development and synthesis. There has been a lack of fundamental understanding of the electrode processes and thus theoretical guidelines for electrode materials selection and design. In this study, by using density functional theory, we for the first time report a first-principles investigation on the thermodynamic and kinetic properties of aluminum intercalation into two common TiO2 polymorphs, i.e., anatase and rutile. After examining the aluminum intercalation sites, intercalation voltages, storage capacities and aluminum diffusion paths in both cases, we demonstrate that the stable aluminum intercalation site locates at the center of the O6 octahedral for TiO2 rutile and off center for TiO2 anatase. The maximum achievable Al/Ti ratios for rutile and anatase are 0.34375 and 0.36111, respectively. Although rutile is found to have an aluminum storage capacity slightly higher than anatase, the theoretical specific energy of rutile can reach 20.90 Wh kg-1, nearly twice as high as anatase (9.84 Wh kg-1). Moreover, the diffusion coefficient of aluminum ions in rutile is 10-9 cm2 s-1, significantly higher than that in anatase (10-20 cm2 s-1). In this regard, TiO2 rutile appears to be a better candidate than anatase as an electrode material for aluminum-ion batteries.

  16. Penggunaan Hot Water Treatment dan CaCl2 untuk Mencegah Kerusakan Fisiologis Buah Belimbing (Averrhoa carambola L.

    Directory of Open Access Journals (Sweden)

    Siti Trinurasih

    2013-04-01

    Full Text Available Demand and productivity of starfruit have been increased every year. With that potency, starfruit could determined as national fruit commodityto be exported. One of the obstacle that encountered by fruit export from Indonesia was the high attack of pest or fruit fly which caused many fruit do not qualify in the quarantine process. Moreover, the problem of postharvest handling should be more focused because the starfruit was perishable commodity. In this research, postharvest handling was combination of hot water treatment and soaking in CaCl2 solution. This research used starfruit variety of Dewi with ripeness index of level 4. Samples treated with hot water treatment (HWT with three levels (35oC for 60’; 45oC for 40’ and 55oC for 15’. After HWT, samples treated with soaking in CaCl2 solution at three level treatments (60’; 40’; dan 20’. The results showed that HWT was very significantly affected on overall starfruit quality during storage, whereas treatment of soaking in CaCl2 solution wasn’t significantly affected on starfruit quality. Meanwhile, combination of HWT and CaCl2 were significantly affected to respiration rate, weight shrinkage, brightness level, yellow-blue pulp level, and panelists acceptance toward flavor and aroma. Treatment of HWT 55ºC for 15 minutes, softening of fruit pulp cannot be avoided because of the heat injury. Combination of HWT 45ºC for 40 minutes and 4% CaCl2 for 60 minutes can maintain quality till 24th day panelist acceptance test.

  17. Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution

    DEFF Research Database (Denmark)

    Garcia-Mota, Monica; Vojvodic, Aleksandra; Metiu, Horia

    2011-01-01

    The oxygen evolution reaction (OER) on the rutile M-TiO2(110) (M = V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density functional theory calculations. The stability of different doped TiO2 systems was analyzed. The scaling relationship between the binding energies...... of OER intermediates (HOO* versus HO*) is found to follow essentially the same trend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with OER on the doped M-TiO2(110) than on the undoped TiO2(110). The theoretical activity of Cr-, Mo-, Mn-, and Ir-doped TiO2...

  18. Tribological behaviors of graphite sliding against cemented carbide in CaCl2 solution

    International Nuclear Information System (INIS)

    Guo, Fei; Tian, Yu; Liu, Ying; Wang, Yuming

    2015-01-01

    The tribological behaviors of graphite sliding against cemented carbide were investigated using a standard tribological tester Plint TE92 in a ring-on-ring contact configuration in both CaCl 2 solution and deionized water. An interesting phenomenon occurred: as the CaCl 2 solution concentration increased, the friction coefficient firstly decreased and was lower than that in the deionized water, and then gradually increased, exceeding the friction coefficient in the deionized water. The wear rate of the ,graphite also presented the same variation trend. According to the polarization curves of cemented carbide, contact angle measurements, Raman spectrum analysis and scanning electron microscope (SEM) images analysis, the above friction and wear behaviors of graphite sliding against cemented carbide were attributed to the graphite surface wettability and the cemented carbide surface corrosion property. (paper)

  19. Preparation and spectroscopic characterization of visible light sensitized N doped TiO2 (rutile)

    International Nuclear Information System (INIS)

    Livraghi, S.; Czoska, A.M.; Paganini, M.C.; Giamello, E.

    2009-01-01

    Nitrogen doped TiO 2 represents one of the most promising material for photocatalitic degradation of environmental pollutants with visible light. However, at present, a great deal of activity is devoted to the anatase polymorph while few data about rutile are available. In the present paper we report an experimental characterization of N doped polycrystalline rutile TiO 2 prepared via sol-gel synthesis. Nitrogen doping does not affect the valence band to conduction band separation but, generates intra band gap localized states which are responsible of the on set of visible light absorption. The intra band gap states correspond to a nitrogen containing defect similar but not coincident with that recently reported for N doped anatase. - Graphical abstract: Nitrogen doped TiO 2 represents one of the most promising material for photocatalitic degradation of environmental pollutants with visible light. However, at present, a great deal of activity is devoted to the anatase polymorph while few data about rutile are available. In the present paper we report an experimental characterization of N doped polycrystalline rutile TiO 2 prepared via sol-gel synthesis

  20. Eigenstate Phase Transitions

    Science.gov (United States)

    Zhao, Bo

    Phase transitions are one of the most exciting physical phenomena ever discovered. The understanding of phase transitions has long been of interest. Recently eigenstate phase transitions have been discovered and studied; they are drastically different from traditional thermal phase transitions. In eigenstate phase transitions, a sharp change is exhibited in properties of the many-body eigenstates of the Hamiltonian of a quantum system, but not the thermal equilibrium properties of the same system. In this thesis, we study two different types of eigenstate phase transitions. The first is the eigenstate phase transition within the ferromagnetic phase of an infinite-range spin model. By studying the interplay of the eigenstate thermalization hypothesis and Ising symmetry breaking, we find two eigenstate phase transitions within the ferromagnetic phase: In the lowest-temperature phase the magnetization can macroscopically oscillate by quantum tunneling between up and down. The relaxation of the magnetization is always overdamped in the remainder of the ferromagnetic phase, which is further divided into phases where the system thermally activates itself over the barrier between the up and down states, and where it quantum tunnels. The second is the many-body localization phase transition. The eigenstates on one side of the transition obey the eigenstate thermalization hypothesis; the eigenstates on the other side are many-body localized, and thus thermal equilibrium need not be achieved for an initial state even after evolving for an arbitrary long time. We study this many-body localization phase transition in the strong disorder renormalization group framework. After setting up a set of coarse-graining rules for a general one dimensional chain, we get a simple "toy model'' and obtain an almost purely analytical solution to the infinite-randomness critical fixed point renormalization group equation. We also get an estimate of the correlation length critical exponent nu

  1. Preparation of rutile TiO(2) coating by thermal chemical vapor deposition for anticoking applications.

    Science.gov (United States)

    Tang, Shiyun; Wang, Jianli; Zhu, Quan; Chen, Yaoqiang; Li, Xiangyuan

    2014-10-08

    To inhibit the metal catalytic coking and improve the oxidation resistance of TiN coating, rutile TiO2 coating has been directly designed as an efficient anticoking coating for n-hexane pyrolysis. TiO2 coatings were prepared on the inner surface of SS304 tubes by a thermal CVD method under varied temperatures from 650 to 900 °C. The rutile TiO2 coating was obtained by annealing the as-deposited TiO2 coating, which is an alternative route for the deposition of rutile TiO2 coating. The morphology, elemental and phase composition of TiO2 coatings were characterized by SEM, EDX and XRD, respectively. The results show that deposition temperature of TiO2 coatings has a strong effect on the morphology and thickness of as-deposited TiO2 coatings. Fe, Cr and Ni at.% of the substrate gradually changes to 0 when the temperature is increased to 800 °C. The thickness of TiO2 coating is more than 6 μm and uniform by metalloscopy, and the films have a nonstoichiometric composition of Ti3O8 when the deposition temperature is above 800 °C. The anticoking tests show that the TiO2 coating at a deposition temperature of 800 °C is sufficiently thick to cover the cracks and gaps on the surface of blank substrate and cut off the catalytic coke growth effect of the metal substrate. The anticoking ratio of TiO2 coating corresponding to each 5 cm segments is above 65% and the average anticoking ratio of TiO2 coating is up to 76%. Thus, the TiO2 coating can provide a very good protective layer to prevent the substrate from severe coking efficiently.

  2. Synthetic Rutile

    International Nuclear Information System (INIS)

    Burastero, J.

    1975-01-01

    This work is about the laboratory scale investigation of the conditions in the rutile synthetic production from one me nita in Aguas Dulces reservoir. The iron mineral is chlorinated and volatilized selectively leaving a residue enriched in titanium dioxide which can be used as a substitute of rutile mineral

  3. Anatase/rutile TiO2 composites: Influence of the mixing ratio on the photocatalytic degradation of Malachite Green and Orange II in slurry

    International Nuclear Information System (INIS)

    Bojinova, A.; Kralchevska, R.; Poulios, I.; Dushkin, C.

    2007-01-01

    The present study is directed to clarify the influence of the ratio of anatase to rutile phase, containing in the TiO 2 samples, on their activity as photocatalysts in slurry. A series of samples corresponding to different percentages of anatase is prepared from commercial anatase and rutile TiO 2 brands (KRONOS). The crystalline phase composition of the samples is characterized by X-ray diffraction. The photocatalytic action of the mixtures is tested in photodegradation of the commercial organic dyes Malachite Green Hydrochloride and Orange II in aqueous solutions under UV irradiation. Comparative tests with Degussa P-25 are performed. The apparent rate constants of the process are determined from the kinetic curves using appropriate models. They generally increase with the anatase ratio, being always larger for Malachite Green than for Orange II

  4. An N=2 dual pair and a phase transition

    International Nuclear Information System (INIS)

    Aspinwall, P.S.

    1996-01-01

    We carefully analyze the N=2 dual pair of string theories in four dimensions introduced by Ferrara, Harvey, Strominger and Vafa. The analysis shows that a second discrete degree of freedom must be switched on in addition to the known ''Wilson line'' to achieve a non-perturbatively consistent theory. We also identify the phase transition this model undergoes into another dual pair via a process analogous to a conifold transition. This provides the first known example of a phase transition which is understood from both the type II and the heterotic string picture. (orig.)

  5. Low temperature synthesis of CaZrO3 nanoceramics from CaCl2–NaCl molten eutectic salt

    Directory of Open Access Journals (Sweden)

    Rahman Fazli

    2015-06-01

    Full Text Available CaZrO3 nanoceramics were successfully synthesized at 700 C using the molten salt method, and the effects of processing parameters, such as temperature, holding time, and amount of salt on the crystallization of CaZrO3 were investigated. CaCl2, Na2CO3, and nano-ZrO2 were used as starting materials. On heating, CaCl2–NaCl molten eutectic salt provided a liquid medium for the reaction of CaCO3 and ZrO2 to form CaZrO3. The results demonstrated that CaZrO3 started to form at about 600C and that, after the temperature was increased to 1,000C, the amounts of CaZrO3 in the resultant powders increased with a concomitant decrease in CaCO3and ZrO2 contents. After washing with hot distilled water, the samples heated for 3 h at 700C were single-phase CaZrO3 with 90–95 nm particle size. Furthermore, the synthesized CaZrO3 particles retained the size and morphology of the ZrO2 powders which indicated that a template mechanism dominated the formation of CaZrO3 by molten-salt method.

  6. Hydrolysis of molten CaCl2-CaF2 with additions of CaO

    Directory of Open Access Journals (Sweden)

    Espen Olsen

    2017-10-01

    Full Text Available Calcium halide based molten salts have recently attracted interest for a number of applications such as direct reduction of oxides for metal production and as liquefying agent in cyclic sorption processes for CO2 by CaO from dilute flue gases (Ca-looping. A fundamental aspect of these melts is the possible hydrolysis reaction upon exposure to gaseous H2O forming corrosive and poisonous hydrogen halides. In this work experiments have been performed investigating the formation of HCl and HF from a molten salt consisting of a 13.8 wt% CaF2 in CaCl2 eutectic exposed to a flowing gas consisting of 10 vol% H2O in N2. Hydrolysis has been investigated as function of content of CaO and temperature. HCl and HF are shown to be formed at elevated temperatures; HCl forms to a substantially larger extent than HF. Addition of CaO has a marked, limiting effect on the hydrolysis. Thermodynamic modeling of the reaction indicates activity coefficients for CaO above unity in the system. For cyclic CO2-capture based on thermal swing, it is advisable to keep the temperature in the carbonation (absorption reactor well below 850 ℃ while maintaining a high CaO content if molten CaCl2 is employed. Similar conclusions can be drawn with regards to CaF2.

  7. Ordered Fe(II)Ti(IV)O3 Mixed Monolayer Oxide on Rutile TiO2(011).

    Science.gov (United States)

    Halpegamage, Sandamali; Ding, Pan; Gong, Xue-Qing; Batzill, Matthias

    2015-08-25

    Oxide monolayers supported or intermixed with an oxide support are potential nanocatalysts whose properties are determined by the interplay with the support. For fundamental studies of monolayer oxides on metal oxide supports, well-defined systems are needed, but so far, the synthesis of monolayer oxides with long-range order on single-crystal oxide surfaces is rare. Here, we show by a combination of scanning tunneling microscopy, photoemission spectroscopy, and density functional theory (DFT)-based computational analysis that the rutile TiO2(011) surface supports the formation of an ordered mixed FeTiO3 monolayer. Deposition of iron in a slightly oxidizing atmosphere (10(-8) Torr O2) and annealing to 300 °C results in a well-ordered surface structure with Fe in a 2+ charge state and Ti in a 4+ charge states. Low-energy ion scattering suggests that the cation surface composition is close to half Fe and half Ti. This surface is stable in ultrahigh vacuum to annealing temperatures of 300 °C before the iron is reduced. DFT simulations confirm that a surface structure with coverage of 50% FeO units is stable and forms an ordered structure. Although distinct from known bulk phases of the iron-titanium oxide systems, the FeTiO3 monolayer exhibits some resemblance to the ilmenite structure, which may suggest that a variety of different mixed oxide phases (of systems that exist in a bulk ilmenite phase) may be synthesized in this way on the rutile TiO2(011) substrate.

  8. Perlakuan Air Panas diikuti Pencelupan dalam Larutan CaCl2 untuk Mempertahankan Kualitas Buah Belimbing Manis (Averrhoa Carambola L.

    Directory of Open Access Journals (Sweden)

    Khoirul Mukhtarom

    2016-04-01

    Full Text Available Hot water treatment (HWT followed by CaCl2 solution immersion was well performed to evaluate its effect on the quality of star fruit (Averrhoa carambola L.. The star fruit was dipped in hot water at the temperature 42±0.2OC for 5 and 10 minutes, then dipped in the 1 and 3% CaCl2 solution and stored at 10OC for 27 days. The control was conducted by storing star fruits directly without HWT and CaCl2 solution immersion at the same temperature. The parameter observed in this work were calcium content of the sample, which was measured at the beginning of storage after treatment, microbial total counted at 0, 12, and 24 days of storage, as well as weight loss and browning index were measured every three days during storage. The result evidenced that the HWT were able to suppress the growth of microbes and maintained fruit color during storage, whereas the application of CaCl2 increased calcium content in star fruit, but it caused fruit damage which increased the number of microbial total and weight loss also decreased of firmness so that the shelf life of fruit shorter.

  9. High-pressure phase transition in Ho2O3

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  10. Theory of structural phase transition in MgTi{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Talanov, V. M., E-mail: valtalanov@mail.ru [South Russian State Polytechnical University (Russian Federation); Shirokov, V. B. [Russian Academy of Sciences, South Science Centre (Russian Federation); Ivanov, V. V. [South Russian State Polytechnical University (Russian Federation); Talanov, M. V. [South Federal University (Russian Federation)

    2015-01-15

    A theory of phase transition in MgTi{sub 2}O{sub 4} is proposed based on a study of the order-parameter symmetry, thermodynamics, and mechanisms of formation of the atomic and orbital structure of the low-symmetry MgTi{sub 2}O{sub 4} phase. The critical order parameter (which induces a phase transition) is determined. It is shown that the calculated MgTi{sub 2}O{sub 4} tetragonal structure is a result of displacements of magnesium, titanium, and oxygen atoms; ordering of oxygen atoms; and the participation of d{sub xy}, d{sub xz}, and d{sub yz} orbitals. The contribution of noncritical representations to ion displacements is proven to be insignificant. The existence of various metal clusters in the tetragonal phase has been established by calculation in correspondence with experimental data. It is shown (within the Landau theory of phase transitions) that phase states can be changed as a result of both first- and second-order phase transitions: the high-symmetry phase borders two low-symmetry phases by second-order transition lines, while the border between low-symmetry phases is a first-order transition line.

  11. Solid-state poly(ethylene glycol)-polyurethane/polymethylmethacrylate/rutile TiO2 nanofiber composite electrolyte-correlation between morphology and conducting properties

    International Nuclear Information System (INIS)

    Chilaka, Naresh; Ghosh, Sutapa

    2012-01-01

    Highlights: ► Semi IPN composite of PEG-PU/PMMA with different wt% of rutile TiO 2 is synthesized. ► Formation of nanocomposite is confirmed by SEM, XRD and IR spectroscopic analysis. ► DSC and TGA confirmed the enhanced thermal stability of the composite. ► Composite with 18 wt% rutile TiO 2 is found to be the best conducting material. - Abstract: A series of lithium electrolyte materials based on hybrid of semi Inter penetrating Polymer Network of [poly(ethylene glycol)-polyurethane-polymethylmethacrylate] [60:40] and TiO 2 nanofibers is described. TiO 2 nanofibers are made by simple solvothermal procedure. Rutile phase of TiO 2 and its fibrous morphology are confirmed by X-ray diffraction pattern and scanning electron microscopy image respectively. Semi Inter penetrating Polymer Network of polyethylene glycol-polyurethane/polymethylmethacrylate with LiClO 4 and its nanocomposite with different weight percent of TiO 2 nano fibers have been synthesized. The formation of Inter penetrating Polymer Network and its amorphous nature are confirmed by Fourier transform infrared spectra, X-ray diffraction pattern and differential scanning calorimetry results. Thermo gravimetric analysis shows enhanced thermal stability of the composite compared to the semi Inter penetrating Polymer Network system. The electrical characterizations of the nanocomposites are done by current–voltage (I–V) measurements and impedance spectroscopy. These results confirm that incorporation of TiO 2 nanofibers by 18% enhances the conductivity of the Inter penetrating Polymer Network system by ten times . The nanoscale structure of the inorganic material is found to be responsible for the bulk properties of the system, especially those that differ from the properties of similar, pure salt-in-polymer electrolytes. Further differential scanning calorimetry, scanning electron microscopy and impedance data confirm the presence of two polymeric phases in the semi Inter penetrating Polymer

  12. Tunable phase transition in single-layer TiSe2 via electric field

    Science.gov (United States)

    Liu, Lei; Zhuang, Houlong L.

    2018-06-01

    Phase transition represents an intriguing physical phenomenon that exists in a number of single-layer transition-metal dichalcogenides. This phenomenon often occurs below a critical temperature and breaks the long-range crystalline order leading to a reconstructed superstructure called the charge-density wave (CDW) structure, which can therefore be recovered by external stimuli such as temperature. Alternatively, we show here that another external stimulation, electric field can also result in the phase transition between the regular and CDW structures of a single-layer transition-metal dichalcogenide. We used single-layer TiSe2 as an example to elucidate the mechanism of the CDW followed by calculations of the electronic structure using a hybrid density functional. We found that applying electric field can tune the phase transition between the 1T and CDW phases of single-layer TiSe2. Our work opens up a route of tuning the phase transition of single-layer materials via electric field.

  13. Structural phase transition in monolayer MoTe2 driven by electrostatic doping

    Science.gov (United States)

    Wang, Ying; Xiao, Jun; Zhu, Hanyu; Li, Yao; Alsaid, Yousif; Fong, King Yan; Zhou, Yao; Wang, Siqi; Shi, Wu; Wang, Yuan; Zettl, Alex; Reed, Evan J.; Zhang, Xiang

    2017-10-01

    Monolayers of transition-metal dichalcogenides (TMDs) exhibit numerous crystal phases with distinct structures, symmetries and physical properties. Exploring the physics of transitions between these different structural phases in two dimensions may provide a means of switching material properties, with implications for potential applications. Structural phase transitions in TMDs have so far been induced by thermal or chemical means; purely electrostatic control over crystal phases through electrostatic doping was recently proposed as a theoretical possibility, but has not yet been realized. Here we report the experimental demonstration of an electrostatic-doping-driven phase transition between the hexagonal and monoclinic phases of monolayer molybdenum ditelluride (MoTe2). We find that the phase transition shows a hysteretic loop in Raman spectra, and can be reversed by increasing or decreasing the gate voltage. We also combine second-harmonic generation spectroscopy with polarization-resolved Raman spectroscopy to show that the induced monoclinic phase preserves the crystal orientation of the original hexagonal phase. Moreover, this structural phase transition occurs simultaneously across the whole sample. This electrostatic-doping control of structural phase transition opens up new possibilities for developing phase-change devices based on atomically thin membranes.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  15. Decoupling the Lattice Distortion and Charge Doping Effects on the Phase Transition Behavior of VO2 by Titanium (Ti4+) Doping

    Science.gov (United States)

    Wu, Yanfei; Fan, Lele; Liu, Qinghua; Chen, Shi; Huang, Weifeng; Chen, Feihu; Liao, Guangming; Zou, Chongwen; Wu, Ziyu

    2015-01-01

    The mechanism for regulating the critical temperature (TC) of metal-insulator transition (MIT) in ions-doped VO2 systems is still a matter of debate, in particular, the unclear roles of lattice distortion and charge doping effects. To rule out the charge doping effect on the regulation of TC, we investigated Ti4+-doped VO2 (TixV1-xO2) system. It was observed that the TC of TixV1-xO2 samples first slightly decreased and then increased with increasing Ti concentration. X-ray absorption fine structure (XAFS) spectroscopy was used to explore the electronic states and local lattice structures around both Ti and V atoms in TixV1-xO2 samples. Our results revealed the local structure evolution from the initial anatase to the rutile-like structure around the Ti dopants. Furthermore, the host monoclinic VO2 lattice, specifically, the VO6 octahedra would be subtly distorted by Ti doping. The distortion of VO6 octahedra and the variation of TC showed almost the similar trend, confirming the direct effect of local structural perturbations on the phase transition behavior. By comparing other ion-doping systems, we point out that the charge doping is more effective than the lattice distortion in modulating the MIT behavior of VO2 materials. PMID:25950809

  16. Probing the (110)-Oriented plane of rutile ZnF2: A DFT investigation

    Science.gov (United States)

    Tamijani, Ali Abbaspour; Ebrahimiaqda, Elham

    2017-12-01

    For many years, rutile-like crystals have given rise to pronounced enthusiasm amongst mineralogists. In this context, rutile-type ZnF2 has found numerous applications across a variety of disciplines, ranging from material sciences to optoelectronics. Surprisingly, very limited literature is concerned with the molecular adsorption on ZnF2 surfaces and related energetics. Additionally, surface probing with small particles is a well-entrenched technique to analyze the interfacial properties. In this regard, small organic species are valuable picks. In the present work, we have employed electronic structure calculations to simulate the adsorption of methane, chloroform, pyrrole, benzene, naphthalene, anthracene, tetracene and pentacene at the (110) plane of rutile ZnF2. Dispersion-corrected DFT method was chosen to predict the binding energies and structures of molecule-adsorbed surfaces. Interestingly, a linear proportionality relationship was found between the binding energies of aromatic adsorbates and their respective molecular lengths. By applying this relationship, we were able to predict the adsorption energy of pentacene on ZnF2 to within 2% of our DFT-based result.

  17. Plasma sprayed rutile titania-nanosilver antibacterial coatings

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Jinjin [Key Lab of Inorganic Coating Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Zhao, Chengjian [National Key Laboratory of Human Factors Engineering, Department of ECLSS, China Astronaut Researching and Training Center, Beijing, 100094 (China); Zhou, Jingfang [Ian Wark Research Institute, University of South Australia, Mawson Lakes Campus, Mawson Lakes, SA, 5095 (Australia); Li, Chunxia [National Key Laboratory of Human Factors Engineering, Department of ECLSS, China Astronaut Researching and Training Center, Beijing, 100094 (China); Shao, Yiran; Shi, Chao [Key Lab of Inorganic Coating Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Zhu, Yingchun, E-mail: yzhu@mail.sic.ac.cn [Key Lab of Inorganic Coating Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China)

    2015-11-15

    Graphical abstract: - Highlights: • TiO{sub 2}/Ag feedstock powders containing 1–10,000 ppm silver nanoparticles were double sintered and deposited by plasma spray. • TiO{sub 2}/Ag coatings were composed of pure rutile phase and homogeneously-distributed metallic silver. • TiO{sub 2}/Ag coatings with more than 10 ppm silver nanoparticles exhibited strong antibacterial activity against E. coli and S. aureus. - Abstract: Rutile titania (TiO{sub 2}) coatings have superior mechanical properties and excellent stability that make them preferential candidates for various applications. In order to prevent infection arising from bacteria, significant efforts have been focused on antibacterial TiO{sub 2} coatings. In the study, titania-nanosilver (TiO{sub 2}/Ag) coatings with five different kinds of weight percentages of silver nanoparticles (AgNPs) were prepared by plasma spray. The feedstock powders, which had a composition of rutile TiO{sub 2} powders containing 1–10,000 ppm AgNPs, were double sintered and deposited on stainless steel substrates with optimized spraying parameters. X-Ray diffraction and scanning electron microscopy were used to analysize the phase composition and surface morphology of TiO{sub 2}/Ag powders and coatings. Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) were employed to examine the antibacterial activity of the as-prepared coatings by bacterial counting method. The results showed that silver existed homogeneously in the TiO{sub 2}/Ag coatings and no crystalline changed happened in the TiO{sub 2} structure. The reduction ratios on the TiO{sub 2}/Ag coatings with 10 ppm AgNPs were as high as 94.8% and 95.6% for E. coli and S. aureus, respectively, and the TiO{sub 2}/Ag coatings with 100–1000 ppm AgNPs exhibited 100% bactericidal activity against E. coli and S. aureus, which indicated the TiO{sub 2}/Ag coatings with more than 10 ppm AgNPs had strong antibacterial activity. Moreover, the main factors influencing the

  18. Plasma sprayed rutile titania-nanosilver antibacterial coatings

    International Nuclear Information System (INIS)

    Gao, Jinjin; Zhao, Chengjian; Zhou, Jingfang; Li, Chunxia; Shao, Yiran; Shi, Chao; Zhu, Yingchun

    2015-01-01

    Graphical abstract: - Highlights: • TiO_2/Ag feedstock powders containing 1–10,000 ppm silver nanoparticles were double sintered and deposited by plasma spray. • TiO_2/Ag coatings were composed of pure rutile phase and homogeneously-distributed metallic silver. • TiO_2/Ag coatings with more than 10 ppm silver nanoparticles exhibited strong antibacterial activity against E. coli and S. aureus. - Abstract: Rutile titania (TiO_2) coatings have superior mechanical properties and excellent stability that make them preferential candidates for various applications. In order to prevent infection arising from bacteria, significant efforts have been focused on antibacterial TiO_2 coatings. In the study, titania-nanosilver (TiO_2/Ag) coatings with five different kinds of weight percentages of silver nanoparticles (AgNPs) were prepared by plasma spray. The feedstock powders, which had a composition of rutile TiO_2 powders containing 1–10,000 ppm AgNPs, were double sintered and deposited on stainless steel substrates with optimized spraying parameters. X-Ray diffraction and scanning electron microscopy were used to analysize the phase composition and surface morphology of TiO_2/Ag powders and coatings. Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) were employed to examine the antibacterial activity of the as-prepared coatings by bacterial counting method. The results showed that silver existed homogeneously in the TiO_2/Ag coatings and no crystalline changed happened in the TiO_2 structure. The reduction ratios on the TiO_2/Ag coatings with 10 ppm AgNPs were as high as 94.8% and 95.6% for E. coli and S. aureus, respectively, and the TiO_2/Ag coatings with 100–1000 ppm AgNPs exhibited 100% bactericidal activity against E. coli and S. aureus, which indicated the TiO_2/Ag coatings with more than 10 ppm AgNPs had strong antibacterial activity. Moreover, the main factors influencing the antibacterial properties of TiO_2/Ag coatings were discussed with

  19. Mechanism and microstructures in Ga2O3 pseudomartensitic solid phase transition.

    Science.gov (United States)

    Zhu, Sheng-Cai; Guan, Shu-Hui; Liu, Zhi-Pan

    2016-07-21

    Solid-to-solid phase transition, although widely exploited in making new materials, challenges persistently our current theory for predicting its complex kinetics and rich microstructures in transition. The Ga2O3α-β phase transformation represents such a common but complex reaction with marked change in cation coordination and crystal density, which was known to yield either amorphous or crystalline products under different synthetic conditions. Here we, via recently developed stochastic surface walking (SSW) method, resolve for the first time the atomistic mechanism of Ga2O3α-β phase transformation, the pathway of which turns out to be the first reaction pathway ever determined for a new type of diffusionless solid phase transition, namely, pseudomartensitic phase transition. We demonstrate that the sensitivity of product crystallinity is caused by its multi-step, multi-type reaction pathway, which bypasses seven intermediate phases and involves all types of elementary solid phase transition steps, i.e. the shearing of O layers (martensitic type), the local diffusion of Ga atoms (reconstructive type) and the significant lattice dilation (dilation type). While the migration of Ga atoms across the close-packed O layers is the rate-determining step and yields "amorphous-like" high energy intermediates, the shearing of O layers contributes to the formation of coherent biphase junctions and the presence of a crystallographic orientation relation, (001)α//(201[combining macron])β + [120]α//[13[combining macron]2]β. Our experiment using high-resolution transmission electron microscopy further confirms the theoretical predictions on the atomic structure of biphase junction and the formation of (201[combining macron])β twin, and also discovers the late occurrence of lattice expansion in the nascent β phase that grows out from the parent α phase. By distinguishing pseudomartensitic transition from other types of mechanisms, we propose general rules to predict the

  20. Surface charge sensing by altering the phase transition in VO2

    Science.gov (United States)

    Kumar, S.; Esfandyarpour, R.; Davis, R.; Nishi, Y.

    2014-08-01

    Detection of surface charges has various applications in medicine, electronics, biotechnology, etc. The source of surface charge induction may range from simple charge-polarized molecules like water to complicated proteins. It was recently discovered that surface charge accumulation can alter the temperature at which VO2 undergoes a Mott transition. Here, we deposited polar molecules onto the surface of two-terminal thin-film VO2 lateral devices and monitored the joule-heating-driven Mott transition, or conductance switching. We observed that the power required to induce the conductance switching reduced upon treatment with polar molecules and, using in-situ blackbody-emission direct measurement of local temperature, we show that this reduction in power was accompanied by reduction in the Mott transition temperature. Further evidence suggested that this effect has specificity to the nature of the species used to induce surface charges. Using x-ray absorption spectroscopy, we also show that there is no detectable change in oxidation state of vanadium or structural phase in the bulk of the 40 nm VO2 thin-film even as the phase transition temperature is reduced by up to 20 K by the polar molecules. The ability to alter the phase transition parameters by depositing polar molecules suggests a potential application in sensing surface charges of different origins and this set of results also highlights interesting aspects of the phase transition in VO2.

  1. Defect annealing in Mn/Fe-implanted TiO2(rutile)

    CERN Document Server

    Gunnlaugsson, H P; Masenda, H; Mølholt, T E; Johnston, K; Bharuth-Ram, K; Gislason, H; Langouche, G; Naidoo, D; Ólafsson, S; Svane, A; Weyer, G

    2014-01-01

    A study of the annealing processes and charge state of dilute Fe in rutile TiO2 single crystals was performed in the temperature range 143-662 K, utilizing online 57Fe emission Mossbauer spectroscopy following low concentrations ( 350 K.

  2. Temperature effects during Ostwald ripening on structural and bandgap properties of TiO2 nanoparticles prepared by sonochemical synthesis

    International Nuclear Information System (INIS)

    Gonzalez-Reyes, L.; Hernandez-Perez, I.; Diaz-Barriga Arceo, L.; Dorantes-Rosales, H.; Arce-Estrada, E.; Suarez-Parra, R.; Cruz-Rivera, J.J.

    2010-01-01

    Anatase TiO 2 nanocrystalline (6 nm) with BET specific surface area of 300 m 2 /g and direct bandgap of 3.31 eV were prepared sonochemically and then it was subjected to thermal treatment from 400 to 900 deg. C for 2 h, in order to produce variable anatase-rutile ratio. Three stages were considered in the samples thermally treated: (i) anatase grains coarsening as a result of heat treatment temperature increasing the structural homogeneity and crystallinity and both phenomena produce a reduction in the specific surface area, (ii) coexistence of two phases (anatase and rutile) separated by a transition region, called an interface, and (iii) process where the rutile grains evolve into a new equilibrium shape without the presence of anatase phase, minimizing the total surface and the grain boundary energies, by mass transport diffusion. In this last stage the rutile phase has the sole function of growth and densification. The structure evolution, morphology and microstructure characteristics were obtained by X-ray diffraction (XRD) and transmission electron microscopy (TEM). All the stages of phase transformation are subject to thermal effects that stem from the redistribution of energy in the system. The UV-vis absorption spectra show that direct and indirect transitions can take place in the same sample simultaneously. This is attributed to the combined effect of samples with variable anatase-rutile ratio and particle size effect.

  3. Size dependence of structural, magnetic, and electrical properties in corundum-type Ti2O3 nanoparticles showing insulator–metal transition

    OpenAIRE

    Yoshihiro Tsujimoto; Yoshitaka Matsushita; Shan Yu; Kazunari Yamaura; Tetsuo Uchikoshi

    2015-01-01

    Corundum-type Ti2O3 has been investigated over the last half century because it shows unusual insulator–metal (I-M) transition over a broad temperature range (420–550 K). In this work, we successfully synthesized Ti2O3 nanoparticles (20, 70, 300 nm in size) by the low-temperature reduction between precursors of rutile-type TiO2 and the reductant CaH2, in a non-topotactic manner. The reaction time required for obtaining the reduced phase increases with increasing the particle size. Synchrotron...

  4. Phase transitions in nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Moretto, L.G.; Phair, L.; Wozniak, G.J.

    1997-08-01

    A critical overview of the low energy phase transitions in nuclei is presented with particular attention to the 2nd (1st) order pairing phase transitions, and to the 1st order liquid-vapor phase transition. The role of fluctuations in washing out these transitions is discussed and illustrated with examples. A robust indicator of phase coexistence in multifragmentation is presented.

  5. Phase transitions in nuclear physics

    International Nuclear Information System (INIS)

    Moretto, L.G.; Phair, L.; Wozniak, G.J.

    1997-08-01

    A critical overview of the low energy phase transitions in nuclei is presented with particular attention to the 2nd (1st) order pairing phase transitions, and to the 1st order liquid-vapor phase transition. The role of fluctuations in washing out these transitions is discussed and illustrated with examples. A robust indicator of phase coexistence in multifragmentation is presented

  6. Phase-controlled preparation of TiO{sub 2} films and micro(nano)spheres by low-temperature chemical bath deposition

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Mingsong, E-mail: wangms@mail.ujs.edu.cn [School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China); Li, Qihui; Yu, Haiyan [School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China); Hur, Seung Hyun [Department of Chemical Engineering, University of Ulsan, Ulsan 680-749 (Korea, Republic of); Kim, Eui Jung, E-mail: ejkim@ulsan.ac.kr [Department of Chemical Engineering, University of Ulsan, Ulsan 680-749 (Korea, Republic of)

    2013-11-25

    Highlights: •Simultaneously preparation of TiO{sub 2} films and sphere-like precipitates by low-temperature chemical bath deposition. •The same building blocks observed in the films and precipitates. •Cluster-by-cluster attachment is succeeded by the ion-by-ion growth. •Phase-controlled growth of TiO{sub 2} by the effects of solvent or fluorine ion. -- Abstract: TiO{sub 2} films and micro(nano)spheres have been simultaneously prepared by means of low-temperature chemical bath deposition (CBD). The films and precipitates are found to be constructed of the same building blocks regardless of the bath conditions. Thin nanosheets of ca. 20 nm in thickness serve as the building blocks of rutile TiO{sub 2} grown in an acidic bath. They aggregate to form spheres to reduce the surface energy of the precipitates, while in the films they grow into discrete crystallites on the seeded substrate. Fine control over the crystalline phase of TiO{sub 2} is achieved by replacing some water with ethanol or the addition of NH{sub 4}F. A gradual transition from rutile to anatase is observed as the ethanol and NH{sub 4}F contents are increased. Moreover, the crystallite size of TiO{sub 2} is significantly reduced and there exists monodisperse nanoparticles and aggregate microspheres in the products modified with ethanol and NH{sub 4}F, respectively. This size-dependent phase transition is consistent with previous theoretical and thermodynamic studies. The facile tune of the TiO{sub 2} phase by low-temperature CBD method may be useful to improve the performance of TiO{sub 2} for its various applications.

  7. The role of Nb in rutile-type multi-component antimonates, catalysts for propane ammoxidation

    Energy Technology Data Exchange (ETDEWEB)

    Ballarini, N.; Cavani, F.; Cimini, M.; Trifiro, F. [Dip. Chimica Industriale e Materiali, INSTM, Research Unit of Bologna (Italy); Cornaro, U.; Ghisletti, D. [EniTecnologie SpA, San Donato Milanes (Italy); Catani, R. [Snamprogetti SpA, San Donato Milanese (Italy)

    2005-07-01

    Rutile-type Cr/V/Sb/Nb mixed oxides were prepared by coprecipitation from ethanolic solutions and calcination at 700 C. They were then tested as catalysts for the gas-phase ammoxidation of propane. The addition of increasing amounts of Nb to the rutile Cr/V antimonate led to a considerable increase of the selectivity to acrylonitrile, and to a lower selectivity to N{sub 2} derived from ammonia overoxidation. However, the effect was evident only when excess Sb was present with respect to the stoichiometric requirement for the formation of the rutile compound. Evidences were obtained for the development of rutile-type mixed Cr/V antimonate/niobate, in which the progressive increase of Nb concentration, due to the increased Nb loading, led to the segregation of Sb oxide, in the form of crystalline Sb{sub 2}O{sub 4}. The multi-component rutile was a highly defective structure, and contained excess Sb{sup 5+} and Nb{sup 5+} with respect to the stoichiometric composition. The excess Sb provided the active sites for allcylic ammoxidation on intermediate absorbed propylene. The concomitant presence of Nb in the lattice improved the efficiency of these sites, and was responsible for the better catalytic performance with respect to the Cr/V/Sb/O systems. (orig.)

  8. Comparison of phosgene, chlorine, and hydrogen chloride as reagents for converting molten CaO.CaCl2 to CaCl2

    International Nuclear Information System (INIS)

    Fife, K.W.

    1985-01-01

    One method at Los Alamos for preparing impure plutonium metal from the impure oxide is by batch reduction with calcium metal at 850 0 C in a CaCl 2 solvent. The solvent salt from this reduction is currently discarded as low-level radioactivity waste only because it is saturated with the CaO byproduct. We have demonstrated a pyrochemical technique for converting the CaO to CaCl 2 thereby incorporating solvent recycling into the batch reduction process. We will discuss the effectiveness of HCl, Cl 2 , and COCl 2 as chlorinating agents and recycling actual spent process solvent salts. 6 refs., 8 figs

  9. Phase Equilibrium of TiO2 Nanocrystals in Flame-Assisted Chemical Vapor Deposition.

    Science.gov (United States)

    Liu, Changran; Camacho, Joaquin; Wang, Hai

    2018-01-19

    Nano-scale titanium oxide (TiO 2 ) is a material useful for a wide range of applications. In a previous study, we showed that TiO 2 nanoparticles of both rutile and anatase crystal phases could be synthesized over the size range of 5 to 20 nm in flame-assisted chemical vapor deposition. Rutile was unexpectedly dominant in oxygen-lean synthesis conditions, whereas anatase is the preferred phase in oxygen-rich gases. The observation is in contrast to the 14 nm rutile-anatase crossover size derived from the existing crystal-phase equilibrium model. In the present work, we made additional measurements over a wider range of synthesis conditions; the results confirm the earlier observations. We propose an improved model for the surface energy that considers the role of oxygen desorption at high temperatures. The model successfully explains the observations made in the current and previous work. The current results provide a useful path to designing flame-assisted chemical vapor deposition of TiO 2 nanocrystals with controllable crystal phases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

    Science.gov (United States)

    Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J.; Jung, Il Woong; Walko, Donald A.; Dufresne, Eric M.; Jeong, Jaewoo; Samant, Mahesh G.; Parkin, Stuart S. P.; Freeland, John W.; Evans, Paul G.; Wen, Haidan

    2016-02-01

    Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

  11. Tetragonal To Collapsed Tetragonal Phase Transition In BaFe2As2 and CaFe2As2

    International Nuclear Information System (INIS)

    Mittal, R.; Mishra, S. K.; Chaplot, S. L.; Ovsyannikov, S. V.; Trots, D. M.; Dubrovinsky, L.; Greenberg, E.; Su, Y.; Brueckel, Th.; Matsuishi, S.; Hosono, H.; Garbarino, G.

    2010-01-01

    Superconductivity in MFe 2 As 2 (M = Ba, Ca) compounds appears either at a critical doping level at ambient pressure or in the parent compound itself by application of pressure above a critical value. We report high pressure powder x-ray diffractions studies for these compounds at 300 K up to about 56 GPa using membrane diamond anvil cells. The measurements for BaFe 2 As 2 show a new tetragonal to collapsed tetragonal phase transition at about 22 GPa that remains stable upto 56 GPa. CaFe 2 As 2 is already known to transform to collapsed phase at 1.7 GPa at 300 K. Our measurements on CaFe 2 As 2 do not show any post collapsed phase transition on increase of pressure 50 GPa at 300 K. It is important to note that the transition in both compounds occurs when they are compressed to almost the same value of the unit cell volume and attain similar c t /a t ratios. We present a detailed analysis of the pressure dependence and structure phase transitions as well as equation of state in these important FeAs compounds that should be useful in the context of possible superconductivity in the collapsed phase.

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

    Science.gov (United States)

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

    2010-04-01

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

  13. Phase transition study in strongly correlated VO{sub 2} based sensing systems

    Energy Technology Data Exchange (ETDEWEB)

    Simo, A., E-mail: alinesimo.aline@gmail.com [UNESCO-UNISA Africa Chair in Nanoscience’s/Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, P.O. Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure road, Somerset West 7129, P.O. Box 722, Somerset West, Western Cape Province (South Africa); Kaviyarasu, K. [UNESCO-UNISA Africa Chair in Nanoscience’s/Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, P.O. Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure road, Somerset West 7129, P.O. Box 722, Somerset West, Western Cape Province (South Africa); Mwakikunga, B. [Council for Scientific and Industrial Research, P.O. Box 395, Pretoria 0001 (South Africa); Madjoe, R. [Physics Department, University of Western Cape, 7535 Belville Cape Town (South Africa); Gibaud, A. [Laboratoire de Physique de l’Etat Condensé, Université du Maine Faculte des sciences, UPRESA 6087, 72085, Le Mans Cedex 9 (France); Maaza, M. [UNESCO-UNISA Africa Chair in Nanoscience’s/Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, P.O. Box 392, Pretoria (South Africa); Nanosciences African Network (NANOAFNET), iThemba LABS-National Research Foundation, 1 Old Faure road, Somerset West 7129, P.O. Box 722, Somerset West, Western Cape Province (South Africa)

    2017-04-15

    Highlights: • At 230 °C for about 48 h to prepare successfully VO{sub 2} nanobelts. • 1D shows good sensing performance due to the large active surface of the material. • The good selectivity of methanol compared to acetone and isopropanol. • VOC compounds was observed at room temperature. - Abstract: Intermediate phase monoclinic M2 was observed by inducing in situ X-ray thermo diffraction on VO{sub 2} (M) nanoplatelets. The solid-solid phase transition occurs at around 65 °C assisted with the percolative transition metal-insulator. The existence of an intermediate crystalline phase with room temperature insulator phase and high temperature metallic phase across MIT in VO{sub 2} could be of relevance to understand structural contributions to the phase transition dynamics. In addition, pellet of VO{sub 2} nanostructures have shown to present good sensing properties to various alcohols vapors at room temperature and good selectivity of methanol with 5.54% sensitivity and limit detection below 5 ppm, compared to isopropanol 3.2% and acetone 2.4% respectively.

  14. Metal-insulator phase transition in a VO2 thin film observed with terahertz spectroscopy

    DEFF Research Database (Denmark)

    Jepsen, Peter Uhd; Fischer, Bernd M.; Thoman, Andreas

    2006-01-01

    We investigate the dielectric properties of a thin VO2 film in the terahertz frequency range in the vicinity of the semiconductor-metal phase transition. Phase-sensitive broadband spectroscopy in the frequency region below the phonon bands of VO2 gives insight into the conductive properties...... of the film during the phase transition. We compare our experimental data with models proposed for the evolution of the phase transition. The experimental data show that the phase transition occurs via the gradual growth of metallic domains in the film, and that the dielectric properties of the film...

  15. Structural, magnetic and superconducting phase transitions in CaFe2As2 under ambient and applied pressure

    International Nuclear Information System (INIS)

    Canfield, P.C.; Bud'ko, S.L.; Ni, N.; Kreyssig, A.; Goldman, A.I.; McQueeney, R.J.; Torikachvili, M.S.; Argyriou, D.N.; Luke, G.; Yu, W.

    2009-01-01

    At ambient pressure CaFe 2 As 2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low-temperature orthorhombic/antiferromagnetic phase upon cooling through T ∼ 170 K. With the application of pressure this phase transition is rapidly suppressed and by ∼0.35 GPa it is replaced by a first order phase transition to a low-temperature collapsed tetragonal, non-magnetic phase. Further application of pressure leads to an increase of the tetragonal to collapsed tetragonal phase transition temperature, with it crossing room temperature by ∼1.7 GPa. Given the exceptionally large and anisotropic change in unit cell dimensions associated with the collapsed tetragonal phase, the state of the pressure medium (liquid or solid) at the transition temperature has profound effects on the low-temperature state of the sample. For He-gas cells the pressure is as close to hydrostatic as possible and the transitions are sharp and the sample appears to be single phase at low temperatures. For liquid media cells at temperatures below media freezing, the CaFe 2 As 2 transforms when it is encased by a frozen media and enters into a low-temperature multi-crystallographic-phase state, leading to what appears to be a strain stabilized superconducting state at low temperatures.

  16. Quantum phase transitions

    International Nuclear Information System (INIS)

    Sachdev, S.

    1999-01-01

    Phase transitions are normally associated with changes of temperature but a new type of transition - caused by quantum fluctuations near absolute zero - is possible, and can tell us more about the properties of a wide range of systems in condensed-matter physics. Nature abounds with phase transitions. The boiling and freezing of water are everyday examples of phase transitions, as are more exotic processes such as superconductivity and superfluidity. The universe itself is thought to have passed through several phase transitions as the high-temperature plasma formed by the big bang cooled to form the world as we know it today. Phase transitions are traditionally classified as first or second order. In first-order transitions the two phases co-exist at the transition temperature - e.g. ice and water at 0 deg., or water and steam at 100 deg. In second-order transitions the two phases do not co-exist. In the last decade, attention has focused on phase transitions that are qualitatively different from the examples noted above: these are quantum phase transitions and they occur only at the absolute zero of temperature. The transition takes place at the ''quantum critical'' value of some other parameter such as pressure, composition or magnetic field strength. A quantum phase transition takes place when co-operative ordering of the system disappears, but this loss of order is driven solely by the quantum fluctuations demanded by Heisenberg's uncertainty principle. The physical properties of these quantum fluctuations are quite distinct from those of the thermal fluctuations responsible for traditional, finite-temperature phase transitions. In particular, the quantum system is described by a complex-valued wavefunction, and the dynamics of its phase near the quantum critical point requires novel theories that have no analogue in the traditional framework of phase transitions. In this article the author describes the history of quantum phase transitions. (UK)

  17. Multiple phase transitions and magnetoresistance of HoFe{sub 4}Ge{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Liu, J., E-mail: liujing@iastate.edu; Pecharsky, V.K.; Gschneidner, K.A.

    2015-05-15

    Highlights: • Three magnetic transitions at T{sub N} = 51 K, T{sub f1} = 42 K, and T{sub f2} = 15 K. • Kinetically arrested phase below a freezing point of ∼11 K. • First-order metamagnetic transition at critical field ∼22 kOe below 35 K. • A large magnetoresistance of ∼30% at a field change of 30 kOe near 15 K. - Abstract: A systematic study of the structural, magnetic, heat capacity, electrical resistivity and magnetoresistance properties of HoFe{sub 4}Ge{sub 2} has been performed. The temperature dependencies of the magnetization and heat capacity show three magnetic transitions at T{sub N} = 51 K, T{sub f1} = 42 K, and T{sub f2} = 15 K. The high temperature transition is antiferromagnetic ordering and the two low temperature phase transitions are due to rearrangements of the magnetic structure. A kinetically arrested phase is observed below a freezing point of ∼11 K. Below 35 K, the behavior of the isothermal magnetization reflects a first-order metamagnetic phase transition. Multiple phase transitions are also manifested in the electrical resistivity behavior. For a field change of 30 kOe, a large magnetoresistance of ∼30% is observed near T{sub f2} (15 K)

  18. Phase transition in the (Li 0.5-( x/2) K 0.5-( x/2) Cs x) 2SO 4 system

    Science.gov (United States)

    Hamed, A. E.; El-Aziz, Y. M. Abd.; Madi, N. K.; Kassem, M. E.

    1995-12-01

    Phase transition in the (Li 0.5-( x/2) K 0.5-( x/2) Cs x) 2SO 4 system was studied by measuring the specific heat at constant pressure, C p, as a function of temperature in the temperature range 300-800 K. For non-zero values of X ( X = 0.2%, 0.5%, 1% and 2%) the critical behaviour of the phase transition was found to change considerably compared with that of X = 0 or pure LiKSO 4. The observed change in the phase transition with increase of Cs 2SO 4 content ( X) was accompanied by a decrease in the thermodynamic parameters: the value of the specific heat at the transition point (Δ C P) max, the transition temperature, T1, and the value of the energy of ordering. The results were interpreted within the Landau thermodynamic theory of the phase transition.

  19. FP-LAPW Calculations of the EFG at Cd Impurities in Rutile SnO2

    International Nuclear Information System (INIS)

    Errico, L. A.; Fabricius, G.; Renteria, M.

    2001-01-01

    We report an ab initio study of the electric-field gradient (EFG) at Cd impurities located at the cation site in the semiconductor SnO 2 (rutile phase). The study was performed with the WIEN97 implementation of the FP-LAPW method. In order to simulate the diluted Cd-impurity in the SnO 2 host and to calculate the electronic structure of the system we used a 72-atoms super-cell, studying the relaxation introduced by the impurity in the lattice. The free-relaxation process performed shows that the relaxations of the oxygen nearest-neighbors of the impurity are not isotropic. Our prediction for the EFG tensor are compared with experimental results and point-charge model predictions

  20. Critical behavior at the deconfinement phase phase transition of SU(2) lattice gauge theory in (2+1) dimensions

    International Nuclear Information System (INIS)

    Christensen, J.; Damgaard, P.H.

    1991-01-01

    The finite-temperature deconfinement phase transition of SU(2) lattice gauge theory in (2+1) dimensions is studied by Monte Carlo methods. Comparison is made with the expected form of correlation functions on both sides of the critical point. The critical behavior is compared with expectations based on universality arguments. Attempts are made to extract unbiased values of critical exponents on several lattices sizes. The behavior of Polyakov loops in higher representations of the gauge group is studied close to the phase transition. (orig.)

  1. Neutron depolarization measurements of HoCo2 near the magnetic phase transition

    International Nuclear Information System (INIS)

    Kraan, W.

    1976-09-01

    The magnetic phase transition in HoCo 2 at zero applied field is investigated. The Landau theory of magnetic phase transition is discussed. The experimental technique for neutron depolarization measurements in the temperature range 65-90 K is described

  2. Mechanochemical preparation of nanocrystalline TiO2 powders and their behavior at high temperatures

    International Nuclear Information System (INIS)

    Gajovic, A.; Furic, K.; Tomasic, N.; Popovic, S.; Skoko, Z.; Music, S.

    2005-01-01

    Nanocrystalline TiO 2 powders were prepared by high-energy ball-milling using zirconia vial and balls. The changes of microstructure caused by material processing were studied using Raman spectroscopy, X-ray powder diffraction (XRD), transmission electron microscopy (TEM) and selected area electron diffraction (SAED). The milling of the starting TiO 2 powder (anatase + rutile in traces) induced phase transitions to high-pressure polymorph, TiO 2 II, and rutile. We found that the phase transition to TiO 2 II was initiated at the surface of the small particles, while transition to rutile started in their center. Changes in crystallite size during milling process were obtained by the Scherrer method, while the particle size changes were monitored by TEM. The kinetics of phase changes, a decrease in crystallite/particle size, as well as zirconia contamination depended on the powder-to-ball weight ratio. The starting powder and some selected ball-milled samples were investigated in situ by Raman spectroscopy and XRD at high temperatures (up to 1300 deg. C) to examine their behavior during the sintering process. A difference in the results obtained by these two techniques was explained in frame of basic physical properties characterizing both methods. The morphology of the final sinters was monitored by scanning electron microscopy (SEM)

  3. The use of CaCl2 and other salts to improve surface finish and eliminate vacuoles in ICF microencapsulated shells

    International Nuclear Information System (INIS)

    McQuillan, B.W.; Elsner, F.H.; Stephens, R.B.; Brown, L.C.

    1999-01-01

    Polystyrene and poly(α-methylstyrene) (PAMS) shells made by microencapsulation are prone to having vacuoles in the walls and a concomitant surface roughness. These defects can be detrimental to the implosion required for ICF shots. The authors have found that adding sufficient salt (typically CaCl 2 or NH 4 Cl) to the exterior polyvinylalcohol (PVA) solution during the drying phase inhibits the formation of vacuoles and decreases the surface roughness of the shells. The use of such salts does affect other shell specifications, for which other process variables must be adjusted

  4. PENGARUH KONSENTRASI CaCl2 DAN LAMA PERENDAMAN TERHADAP SIFAT ORGANOLEPTIK KERIPIK PISANG MULI (Musa paradisiaca L. DENGAN PENGGORENGAN VAKUM (VACUUM FRYING

    Directory of Open Access Journals (Sweden)

    Fibra Nurainy

    2013-07-01

    Full Text Available The ripe muli banana is very sensitive to high temperatures, therefore this type banana cannot be fried at normal atmosphere pressur. Therefore , a frying process at low temperature and low pressureis needed. The objective of this research was to determine the best CaCl2 concentration, soaking time, and the interaction between  them in producing the best muli banana cracker using vacuum frying. The factorial experiment was arranged  in a complete randomized block design with three replications. The first factor was the CaCl2 (K concentration and the second factor was soaking time (T. The CaCl2 concentration consisted of three levels: 1% (K1, 2% (K2, and 3% (K3. The soaking times were 10 minutes (T1, 20 minutes (T2, and 30 minutes (T3. Weight of each sample processed was 2 kg. The sensory evaluation data homogeneity  and additivity were  tested using Bartlet  and Tuckey tests.  Then the data were analyzed using ANOVA, and further analyzed using honest significant difference with significant level of 5%. The best organoleptic properties of vacuum fried muli banana cracker was found on the treatment of  1% CaCl2 soaked for10 minutes (K1L1 with characteristics of typical banana aroma, yellow brownish color, sweet and a little bit sour taste, no after taste, and crunchy. The overall acceptance was favorable. Keywords: CaCl2, cracker, crunchiness, muli banana, vacuum frying

  5. A recipe for the use of rutile in sedimentary provenance analysis

    Science.gov (United States)

    Triebold, Silke; von Eynatten, Hilmar; Zack, Thomas

    2012-12-01

    Rutile has received considerable attention in the last decade as a valuable petrogenetic indicator mineral. Based on both new and previously published data, we carve out advantages and pitfalls regarding TiO2-minerals in sedimentary provenance analysis. This results in a recipe for the use of rutile in provenance studies. The main points are: Rutile geochemistry from different grain size fractions does not differ systematically, and hence rutiles should be extracted from the fraction containing the most rutile grains (usually 63-200 μm). Similarly, different magnetic susceptibility of rutile does not systematically imply different trace element composition. Before interpretation of TiO2-mineral data, it is important to determine the polymorph type. Rutile, anatase and brookite appear to differ systematically in trace element composition. As an alternative to Raman spectroscopy, chemical classification according to Nb, Cr, Sn, Fe, V, and Zr concentrations can be applied. For rutile, a new host lithology discrimination scheme based on Cr-Nb systematics is introduced (x = 5 ∗ (Nb [ppm] - 500) - Cr [ppm]), which leads to better classification results than previously published discrimination methods. According to this equation, metamafic rutiles have negative values of x, while metapelitic rutiles have positive values. Evaluation of the growth temperature calculations of metamorphic rutile after different authors shows that the equations given by Tomkins et al. (2007) should be applied to both metamafic and metapelitic rutiles. Although there is a pressure effect on the Zr incorporation in rutile, the pressure range for most rutiles of 5-15 kbar introduces an uncertainty in calculated temperature of no more than ± 35 °C. The distribution of calculated temperatures from detrital rutiles is crucial; only well-defined temperature populations should be used for thermometry interpretation.

  6. Kinetics, Thermodynamics and Isotherm studies on Adsorption of Eriochrome Black-T from aqueous solution using Rutile TiO2

    Science.gov (United States)

    Priyadarshini, B.; Rath, P. P.; Behera, S. S.; Panda, S. R.; Sahoo, T. R.; Parhi, P. K.

    2018-02-01

    In this study, rutile phase of TiO2 particles have been synthesized by co-precipitation method and is used as an adsorbent for removal of toxic azo dye Eriochrome black-T (EBT) from aqueous solution. The rutile phase of TiO2 was confirmed by the X-ray powder diffraction pattern. Effect of initial dye concentration, adsorbent dose, pH, agitation speed and temperature on the adsorption process of EBT was examined. Removal of EBT was increased by increasing in adsorbent dose and decrease in initial dye concentration and pH. The optimum conditions resulted were: 25 ppm initial dye concentration, 20 mg adsorbent dose and pH of 2. Using Langmuir, Freundlich and Temkin isotherm models, equilibrium data was determined. The Freundlich model showed the best fit for uptake of the EBT dye, which evident that the process of adsorption of EBT dye onto TiO2 particles was heterogeneous. The kinetic data were analyzed using pseudo-first order, pseudo-second order and intraparticle diffusion equation. The pseudo-second order showed the best fit for the kinetic studies (R2 = 0.999), which ascertains that the adsorption process was of chemisorptions type. The intraparticle diffusion model indicated a linear relationship (R2= 0.99) suggesting the pore diffusion to be a limiting step in the overall adsorption process.

  7. Pressure induced phase transition in Pb6Bi2S9

    DEFF Research Database (Denmark)

    Olsen, Lars Arnskov; Friese, Karen; Makovicky, Emil

    2011-01-01

    consists of two types of moduli with SnS/TlI archetype structure in which the Pb and Bi lone pairs are strongly expressed. The mechanism of the phase transition is described in detail and the results are compared to the closely related phase transition in Pb3Bi2S6 (lillianite).......The crystal structure of Pb6Bi2S9 is investigated at pressures between 0 and 5.6 GPa with X-ray diffraction on single-crystals. The pressure is applied using diamond anvil cells. Heyrovskyite (Bbmm, a = 13.719(4) Å, b = 31.393(9) Å, c = 4.1319(10) Å, Z = 4) is the stable phase of Pb6Bi2S9...... at ambient conditions and is built from distorted moduli of PbS-archetype structure with a low stereochemical activity of the Pb2+ and Bi3+ lone electron pairs. Heyrovskyite is stable until at least 3.9 GPa and a first-order phase transition occurs between 3.9 and 4.8 GPa. A single-crystal is retained after...

  8. Effects of bagging materials and CaCl2 spray on fruit calcium concentration in fruit-bagged apple trees

    International Nuclear Information System (INIS)

    Yim, Y.J.; Choi, J.S.; Kim, S.B.

    1989-01-01

    This experiment was carried out to investigate the effects of bagging materials and CaCl 2 spray on fruit Ca concentration in fruit-bagged apple trees (Malus domestica Borkh.). No difference was noted in fruit Ca concentration among bagging materials during the growing season. And also, there was no difference in fruit Ca concentration between bagged and non-bagged fruits. The fruit flesh Ca concentration of bagged fruits was significantly lower than that of non-bagged fruits in the same tree, which 0.5 % CaCl 2 was sprayed 5 times in the late growing season. The radioactivity of 45 Ca was highest in the sprayed shoot leaves and bark, while only a trace amount was detected in the fruit and shoot proximate to the treated shoot 3 weeks after 3 times application of 45 CaCl 2 (5 micro Ci/ml). As a result, it is confirmed that the Ca once accumulated in a specific part is hardly retranslocated. Therefore, it is concluded that Ca foliar spray to the fruit-bagged tree has no influence on Ca concentration in the fruit

  9. Dissolution behavior of silk fibroin in a low concentration CaCl2-methanol solvent: From morphology to nanostructure.

    Science.gov (United States)

    Shen, Tingting; Wang, Tao; Cheng, Guotao; Huang, Lan; Chen, Lei; Wu, Dayang

    2018-02-05

    Regenerated Silk biomaterials are usually pre-formed from silk fibroin solutions. However, the dissolution of silk fibroin in proper solvents by a simple and low cost way is still a challenge. Here, we employed a CaCl 2 -methanol solvent system with a very low CaCl 2 concentration of 6wt% to dissolve silk fibroin. During the dissolution process, the evaporation of methanol cause the changing of solvation sheath of ions in the solvent. The remaining solvent with the incomplete solvation sheath is absorbed by the silk fiber and interacts with fibroin chains to complete the solvation sheath, which accounts for the dissolution of silk fibroin. Silk fibroin dissolution stops as all the solvation sheaths are complete. The final CaCl 2 concentration is ca. 26% and silk fibroin is completely dissolved with a yield of about 90%. Silk fibroin is dissolved into multi-scale nanofibrils solution which is potential for producing regenerated silk fibroin materials for functional applications. Copyright © 2018. Published by Elsevier B.V.

  10. Low temperature phase transition of the stoichiometric Ln2NiO4 oxides

    International Nuclear Information System (INIS)

    Fernandez, F.; Saez-Puche, R.; Botto, I.L.; Baran, E.J.

    1991-01-01

    In this paper we will present a comparative study of the structural phase transition in Ln 2 NiO 4 oxides, by means of neutron diffraction and infrared(IR) spectroscopy. In the Ln 2 NiO 4 oxides (Ln=La, Pr and Nd), there is a low temperature structural phase transition from the orthorhombic symmetry to a tetragonal phase, of first order character. The IR spectra show, at low temperature, a splitting of the bands related with the stretching Ni-O, strongly correlated with the phase transformation. From the neutron data, the phase transition can be visualized as a sudden tilt of the nickel octahedra

  11. Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Robinson, M., E-mail: marc.robinson@curtin.edu.au [Nanochemistry Research Institute, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Marks, N.A. [Discipline of Physics and Astronomy, Curtin University, Perth, WA 6845 (Australia); Lumpkin, G.R. [Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia)

    2014-09-15

    Systematic molecular dynamics simulations of low energy cascades have been performed to examine how threshold displacement events are effected by changes in crystal structure. Exploiting the structural proximity of the rutile, anatase and brookite polymorphs of TiO{sub 2}, a quantitative examination of defect production has been carried out including detailed defect analysis and the determination of values of the threshold displacement energy (E{sub d}). Across all polymorphs comparable values of E{sub d} are reported for oxygen at around 20 eV, with the value for Ti in rutile (73 ± 2 eV) significantly higher than that in brookite (34 ± 1 eV) and anatase (39 ± 1 eV). Quantifying defect formation probability as a function of Primary Knock-on Atom (PKA) energy, simulations in rutile indicate a consistent reduction in defect formation at energies higher than E{sub d} relative to anatase and brookite. Defect cluster analysis reveals a significant proportion of di-Frenkel pairs in anatase at Ti PKA energies around E{sub d}. These clusters, which are stabilised by the localisation of two Frenkel pairs, are associated with a recombination barrier of approximately 0.19 eV. As such, annihilation is likely under typical experimental conditions which suggests an expected increase in the measured Ti value of E{sub d}. Identical O defect populations produced at the threshold by the O PKA in both rutile and anatase explain the comparable values of E{sub d}. At higher O PKA energies, the commencement of defect production on both sublattices in anatase is observed in contrast to the confinement of defects to the O sublattice in rutile. The overall trends reported are consistent with in-situ irradiation experiments and thermal spike simulations, suggesting the contrasting radiation response of the polymorphs of TiO{sub 2} is apparent during the initial stages of defect production. - Highlights: • Systematic calculation of threshold displacement energies (E{sub d

  12. Temperature effects during Ostwald ripening on structural and bandgap properties of TiO{sub 2} nanoparticles prepared by sonochemical synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Reyes, L., E-mail: lgr@correo.azc.uam.mx [Instituto de Ciencia y Tecnologia del Distrito Federal, ICyTDF. Republica de Chile 6, Centro 06010, Mexico D.F. (Mexico); Universidad Autonoma Metropolitana-A, Departamento de Ciencias Basicas, Av. Sn. Pablo No. 180, Mexico 02200 D.F. (Mexico); Hernandez-Perez, I., E-mail: ihp@correo.azc.uam.mx [Universidad Autonoma Metropolitana-A, Departamento de Ciencias Basicas, Av. Sn. Pablo No. 180, Mexico 02200 D.F. (Mexico); Diaz-Barriga Arceo, L.; Dorantes-Rosales, H.; Arce-Estrada, E. [Instituto Politecnico Nacional, Departamento de Ingenieria Metalurgica y Materiales, ESIQIE-UPALM, Mexico 07738 D.F. (Mexico); Suarez-Parra, R. [Centro de Investigacion en Energia, Universidad Nacional Autonoma de Mexico. Priv. Xochicalco s/n, Col. Centro, Temixco, Morelos 62580 (Mexico); Cruz-Rivera, J.J. [Instituto de Metalurgia-Facultad de Ingenieria, UASLP, San Luis Potosi (Mexico)

    2010-11-15

    Anatase TiO{sub 2} nanocrystalline (6 nm) with BET specific surface area of 300 m{sup 2}/g and direct bandgap of 3.31 eV were prepared sonochemically and then it was subjected to thermal treatment from 400 to 900 deg. C for 2 h, in order to produce variable anatase-rutile ratio. Three stages were considered in the samples thermally treated: (i) anatase grains coarsening as a result of heat treatment temperature increasing the structural homogeneity and crystallinity and both phenomena produce a reduction in the specific surface area, (ii) coexistence of two phases (anatase and rutile) separated by a transition region, called an interface, and (iii) process where the rutile grains evolve into a new equilibrium shape without the presence of anatase phase, minimizing the total surface and the grain boundary energies, by mass transport diffusion. In this last stage the rutile phase has the sole function of growth and densification. The structure evolution, morphology and microstructure characteristics were obtained by X-ray diffraction (XRD) and transmission electron microscopy (TEM). All the stages of phase transformation are subject to thermal effects that stem from the redistribution of energy in the system. The UV-vis absorption spectra show that direct and indirect transitions can take place in the same sample simultaneously. This is attributed to the combined effect of samples with variable anatase-rutile ratio and particle size effect.

  13. Pressure induced magneto-structural phase transitions in layered RMn2X2 compounds (invited)

    International Nuclear Information System (INIS)

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

    2014-01-01

    We have studied a range of pseudo-ternaries derived from the parent compound PrMn 2 Ge 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 2 Ge 2−x Si x , Pr 1−x Y x Mn 2 Ge 2 , and PrMn 2−x Fe x Ge 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 0.5 Y 0.5 Mn 2 Ge 2 and PrMn 2 Ge 0.8 Si 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

  14. Theoretical potential for low energy consumption phase change memory utilizing electrostatically-induced structural phase transitions in 2D materials

    Science.gov (United States)

    Rehn, Daniel A.; Li, Yao; Pop, Eric; Reed, Evan J.

    2018-01-01

    Structural phase-change materials are of great importance for applications in information storage devices. Thermally driven structural phase transitions are employed in phase-change memory to achieve lower programming voltages and potentially lower energy consumption than mainstream nonvolatile memory technologies. However, the waste heat generated by such thermal mechanisms is often not optimized, and could present a limiting factor to widespread use. The potential for electrostatically driven structural phase transitions has recently been predicted and subsequently reported in some two-dimensional materials, providing an athermal mechanism to dynamically control properties of these materials in a nonvolatile fashion while achieving potentially lower energy consumption. In this work, we employ DFT-based calculations to make theoretical comparisons of the energy required to drive electrostatically-induced and thermally-induced phase transitions. Determining theoretical limits in monolayer MoTe2 and thin films of Ge2Sb2Te5, we find that the energy consumption per unit volume of the electrostatically driven phase transition in monolayer MoTe2 at room temperature is 9% of the adiabatic lower limit of the thermally driven phase transition in Ge2Sb2Te5. Furthermore, experimentally reported phase change energy consumption of Ge2Sb2Te5 is 100-10,000 times larger than the adiabatic lower limit due to waste heat flow out of the material, leaving the possibility for energy consumption in monolayer MoTe2-based devices to be orders of magnitude smaller than Ge2Sb2Te5-based devices.

  15. Pressure-driven phase transitions in TiOCl and the family (Ca, Sr, Ba)Fe2As2

    International Nuclear Information System (INIS)

    Zhang YuZhong; Opahle, Ingo; Jeschke, Harald O; ValentI, Roser

    2010-01-01

    Motivated by recent experimental measurements on pressure-driven phase transitions in Mott insulators as well as the new iron pnictide superconductors, we show that first principles Car-Parrinello molecular dynamics calculations are a powerful method to describe the microscopic origin of such transitions. We present results for (i) the pressure-induced insulator to metal phase transition in the prototypical Mott insulator TiOCl as well as (ii) the pressure-induced structural and magnetic phase transitions in the family of correlated metals AFe 2 As 2 (A = Ca, Sr, Ba). Comparison of our predictions with existing experimental results yields very good agreement.

  16. Phase transitions

    CERN Document Server

    Sole, Ricard V; Solé, Ricard V; Solé, Ricard V; Sol, Ricard V; Solé, Ricard V

    2011-01-01

    Phase transitions--changes between different states of organization in a complex system--have long helped to explain physics concepts, such as why water freezes into a solid or boils to become a gas. How might phase transitions shed light on important problems in biological and ecological complex systems? Exploring the origins and implications of sudden changes in nature and society, Phase Transitions examines different dynamical behaviors in a broad range of complex systems. Using a compelling set of examples, from gene networks and ant colonies to human language and the degradation of diverse ecosystems, the book illustrates the power of simple models to reveal how phase transitions occur. Introductory chapters provide the critical concepts and the simplest mathematical techniques required to study phase transitions. In a series of example-driven chapters, Ricard Solé shows how such concepts and techniques can be applied to the analysis and prediction of complex system behavior, including the origins of ...

  17. H2O-EG-assisted synthesis of uniform urchinlike rutile TiO2 with superior lithium storage properties.

    Science.gov (United States)

    Chen, Jun Song; Liang, Yen Nan; Li, Yongmei; Yan, Qingyu; Hu, Xiao

    2013-10-23

    A facile green method to synthesize uniform nanostructured urchinlike rutile TiO2 is demonstrated. Titanium trichloride was selected as the TiO2 precursor, and a mixed solvent containing H2O and ethylene glycol was used. By using this binary medium, the nucleation and crystal growth of rutile TiO2 can be regulated, giving rise to very uniform urchinlike structures with tailorable sizes. As confirmed by the SEM and TEM analysis, large particles with dense aggregation of needle-like building blocks or small ones with loosely packed subunits could be obtained at different reaction conditions. The as-prepared samples were applied as the anode material for lithium-ion batteries, and they were shown to have superior properties with a high reversible capacity of 140 mA h g(-1) at a high current rate of 10 C for up to 300 cycles, which is almost unmatched by other rutile TiO2-based electrodes. A stable capacity of 88 mA h g(-1) can also be delivered at an extremely high rate of 50 C, suggesting the great potential of the as-prepared product for high-rate lithium-ion batteries.

  18. Adsorption properties versus oxidation states of rutile TiO2(110)

    DEFF Research Database (Denmark)

    Martinez, Umberto; Hammer, Bjørk

    2011-01-01

    Using density functional theory we have studied the adsorption properties of different atoms and molecules deposited on a stoichiometric, reduced, and oxidized rutile TiO2(110) surface. Depending on the oxidation state of the surface, electrons can flow from or to the substrate and, therefore...... of the charge flow depends on the oxidation state of the rutile surface and on the adsorption site. Generally, the charging effect leads to more stable complexes. However, the increase in the binding energy of the adsorbates is highly dependent on the electronic states of the surface prior to the adsorption...... event. In this work we have analyzed in details these mechanisms and we have also established a direct correlation between the enhanced binding energy of the adsorbates and the induced gap states...

  19. Zircon-rutile-ilmenite froth flotation process

    International Nuclear Information System (INIS)

    Schmidt, R.; Denham, D.L. Jr.

    1992-01-01

    This patent describes a method for separating a mixture of minerals comprising at least zircon, ilmenite and rutile. It comprises adding an acid solution to the mixture to acidify to a pH of between about 2.0 and 6.0; adding starch to the mixture to depress the ilmenite and the rutile; adding a source of fluoride ions to the mixture to provide a negative surface charge on the zircon surface to activate the zircon; adding an amine cationic collector to the mixture to float the activated zircon; subjecting the mixture containing the added acid solution, the fluoride ions, the starch and the cationic collector, to froth flotation; and withdrawing a float product comprising the zircon and a sink product comprising the ilmenite and rutile

  20. The nature of excess electrons in anatase and rutile from hybrid DFT and RPA.

    Science.gov (United States)

    Spreafico, Clelia; VandeVondele, Joost

    2014-12-21

    The behavior of excess electrons in undoped and defect free bulk anatase and rutile TiO2 has been investigated by state-of-the-art electronic structure methods including hybrid density functional theory (DFT) and the random phase approximation (RPA). Consistent with experiment, charge trapping and polaron formation is observed in both anatase and rutile. The difference in the anisotropic shape of the polarons is characterized, confirming for anatase the large polaron picture. For anatase, where polaron formation energies are small, charge trapping is observed also with standard hybrid functionals, provided the simulation cell is sufficiently large (864 atoms) to accommodate the lattice relaxation. Even though hybrid orbitals are required as a starting point for RPA in this system, the obtained polaron formation energies are relatively insensitive to the amount of Hartree-Fock exchange employed. The difference in trapping energy between rutile and anatase can be obtained accurately with both hybrid functionals and RPA. Computed activation energies for polaron hopping and delocalization clearly show that anatase and rutile might have different charge transport mechanisms. In rutile, only hopping is likely, whereas in anatase hopping and delocalization are competing. Delocalization will result in conduction-band-like and thus enhanced transport. Anisotropic conduction, in agreement with experimental data, is observed, and results from the tendency to delocalize in the [001] direction in rutile and the (001) plane in anatase. For future work, our calculations serve as a benchmark and suggest RPA on top on hybrid orbitals (PBE0 with 30% Hartree-Fock exchange), as a suitable method to study the rich chemistry and physics of TiO2.

  1. Predicting a new phase (T'') of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition

    Science.gov (United States)

    Ma, Fengxian; Gao, Guoping; Jiao, Yalong; Gu, Yuantong; Bilic, Ante; Zhang, Haijun; Chen, Zhongfang; Du, Aijun

    2016-02-01

    Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological phase transitions. Our findings greatly enrich the 2D families of transition metal dichalcogenides and offer a feasible way to control the electronic states of 2D topological insulators for the fabrication of high-speed spintronics devices.Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological

  2. Electron-irradiation induced changes in the phases and photocatalytic activity of TiO{sub 2} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Sapnar, K.B.; Dhole, S.D. [Department of Physics, University of Pune, Pune 411007 (India); Bhoraskar, V.N., E-mail: vnb@physics.unipune.ac.in [Department of Physics, University of Pune, Pune 411007 (India)

    2012-04-01

    Highlights: Black-Right-Pointing-Pointer The phases of TiO{sub 2} nanoparticles have been changed by electron irradiation. Black-Right-Pointing-Pointer The photocatalytic activity of TiO{sub 2} gets enhanced after electron irradiation. Black-Right-Pointing-Pointer The brookite phase has appeared in TiO{sub 2} after electron irradiation. - Abstract: Samples of TiO{sub 2} nanoparticles, with mixed anatase and rutile phases, were irradiated with 6.5 MeV electrons at fluences, 1.5, 2.0, 2.5, 3.0, and 3.5 Multiplication-Sign 10{sup 15} e cm{sup -2} and characterized by several methods. With increasing electron fluence, a continuous decrease in the average particle size from {approx}80 nm to around 30 nm were observed along with a decrease in the rutile and the anatase phases of TiO{sub 2}, but at different rates, and growth of the TiO{sub 2} brookite phase at slow rate. The photocatalytic activities of different electron irradiated TiO{sub 2} samples, in the photodegradation of methylene blue, were studied by recording UV-Vis absorption spectra of the respective solutions. On electron irradiation, even though the rutile phase in the TiO{sub 2} was decreasing, the photocatalytic activity of the nanoparticles increased continuously with fluence up to {approx}3.0 Multiplication-Sign 10{sup 15} e cm{sup -2}, but decreased at 3.5 Multiplication-Sign 10{sup 15} e cm{sup -2}. The energy levels introduced by the brookite phase and the electron induced defects in TiO{sub 2} could have effectively reduced the electron-hole recombination rate in the absence of the rutile phase. The observed enhancement in the photocatalytic activity of the irradiated TiO{sub 2} is attributed to the formation of small size particles, the introduction of the oxygen related vacancies and other defects, the growth of the brookite phase, and increased absorption of radiation over the ultraviolet and visible range.

  3. 11B-NMR study of low-temperature phase transition in CuB2O4

    International Nuclear Information System (INIS)

    Yasuda, Y; Nakamura, H; Fujii, Y; Kikuchi, H; Chiba, M; Yamamoto, Y; Hori, H; Petrakovskii, G; Popov, M; Bezmaternikh, L

    2007-01-01

    The material CuB 2 O 4 presents a variety of phases in the B-T phase diagram, caused by the frustration and the Dzialoshinskii-Moriya interaction. In order to investigate the nature of the phase transitions, a 11 B-NMR experiment on CuB 2 O 4 has been performed under an applied magnetic field along the a-axis down to 0.4 K. A new incommensurate-incommensurate phase transition has been found at 0.8 K under a field of 0.5 T. Further, another phase transition has been observed at 4.7 K under a field of about 2 T, which is consistent with the transition reported by the neutron diffraction experiment

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-08-15

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

  5. Discontinuous structural phase transition of liquid metal and alloys (2)

    International Nuclear Information System (INIS)

    Wang, Li; Liu, Jiantong

    2004-01-01

    The diameter (d f ) of diffusion fluid cluster before and after phase transition has been calculated in terms of the paper ''Discontinuous structural phase transition of liquid metal and alloy (1)'' Physics Letters. A 326 (2004) 429-435, to verify quantitatively the discontinuity of structural phase transition; the phenomena of thermal contraction and thermal expansion during the phase transition, together with the evolution model of discontinuous structural phase transition are also discussed in this Letter to explore further the nature of structural transition; In addition, based on the viscosity experimental result mentioned in paper [Y. Waseda, The Structure of Non-Crystalline Materials--Liquids and Amorphous Solids, McGraw-Hill, New York, 1980], we present an approach to draw an embryo of the liquid-liquid (L-L) phase diagram for binary alloys above liquidus in the paper, expecting to guide metallurgy process so as to improve the properties of alloys. The idea that controls amorphous structure and its properties by means of the L-L phase diagram for alloys and by the rapid cooling technique to form the amorphous alloy has been brought forward in the end

  6. Cathodic Potential Dependence of Electrochemical Reduction of SiO2 Granules in Molten CaCl2

    Science.gov (United States)

    Yang, Xiao; Yasuda, Kouji; Nohira, Toshiyuki; Hagiwara, Rika; Homma, Takayuki

    2016-09-01

    As part of an ongoing fundamental study to develop a new process for producing solar-grade silicon, this paper examines the effects of cathodic potential on reduction kinetics, current efficiency, morphology, and purity of Si product during electrolysis of SiO2 granules in molten CaCl2 at 1123 K (850 °C). SiO2 granules were electrolyzed potentiostatically at different cathodic potentials (0.6, 0.8, 1.0, and 1.2 V vs Ca2+/Ca). The reduction kinetics was evaluated based on the growth of the reduced Si layer and the current behavior during electrolysis. The results suggest that a more negative cathodic potential is favorable for faster reduction. Current efficiencies in 60 minutes are greater than 65 pct at all the potentials examined. Si wires with sub-micron diameters are formed, and their morphologies show little dependence on the cathodic potential. The impurities in the Si product can be controlled at low level. The rate-determining step for the electrochemical reduction of SiO2 granules in molten CaCl2 changes with time. At the initial stage of electrolysis, the electron transfer is the rate-determining step. At the later stage, the diffusion of O2- ions is the rate-determining step. The major cause of the decrease in reduction rate with increasing electrolysis time is the potential drop from the current collector to the reaction front due to the increased contact resistance among the reduced Si particles.

  7. Compare the phase transition properties of VO2 films from infrared to terahertz range

    Science.gov (United States)

    Liang, Shan; Shi, Qiwu; Huang, Wanxia; Peng, Bo; Mao, Zhenya; Zhu, Hongfu

    2018-06-01

    VO2 with reversible semiconductor-metal phase transition properties is particularly available for the application in smart opto-electrical devices. However, there are rare reports on comparing its phase transition properties at different ranges. In this study, the VO2 films are designed with the similar crystalline structure and stoichiometry, but different morphologies by inorganic and organic sol-gel methods, and their phase transition characteristics are compared both at infrared and terahertz range. The results indicate that the VO2 film prepared by inorganic sol-gel method shows more compact nanostructure. It results in larger resistivity change, infrared and terahertz switching ratio in the VO2 film. Moreover, it presents that the phase transition intensity of VO2 film in terahertz range is more sensitive to its microstructure. This work is helpful for understanding the susceptibility of terahertz switching properties of VO2 to its microstructure. And it can provide insights for the applications of VO2 in terahertz smart devices.

  8. Activity coefficients of CaCl2 in (maltose + water) and (lactose + water) mixtures at 298.15 K

    International Nuclear Information System (INIS)

    Zhuo Kelei; Liu Hongxun; Zhang Honghao; Liu Yaohui; Wang Jianji

    2008-01-01

    Activity coefficients of CaCl 2 in disaccharide {(maltose, lactose) + water} mixtures at 298.15 K were determined by cell potentials. The molalities of CaCl 2 ranged from about 0.01 mol . kg -1 to 0.20 mol . kg -1 , the mass fractions of maltose from 0.05 to 0.25, and those of lactose from 0.025 to 0.125. The cell potentials were analyzed by using the Debye-Hueckel extended equation and the Pitzer equation. The activity coefficients obtained from the two theoretical models are in good agreement with each other. Gibbs free energy interaction parameters (g ES ) and salting constants (k S ) were also obtained. These were discussed in terms of the stereo-chemistry of saccharide molecules and the structural interaction model

  9. Comprehensive picture of VO2 from band theory

    KAUST Repository

    Zhu, Zhiyong; Schwingenschlö gl, Udo

    2012-01-01

    The structural, electronic, and magnetic features of the metal-insulator transition from the tetragonal rutile (R) to the monoclinic (M1) phase of VO2 are well reproduced by band theory using the modified Becke-Johnson exchange potential. Based

  10. Anharmonic behavior and structural phase transition in Yb2O3

    Directory of Open Access Journals (Sweden)

    Sugandha Dogra Pandey

    2013-12-01

    Full Text Available The investigation of structural phase transition and anharmonic behavior of Yb2O3 has been carried out by high-pressure and temperature dependent Raman scattering studies respectively. In situ Raman studies under high pressure were carried out in a diamond anvil cell at room temperature which indicate a structural transition from cubic to hexagonal phase at and above 20.6 GPa. In the decompression cycle, Yb2O3 retained its high pressure phase. We have observed a Stark line in the Raman spectra at 337.5 cm−1 which arises from the electronic transition between 2F5/2 and 2F7/2 multiplates of Yb3+ (4f13 levels. These were followed by temperature dependent Raman studies in the range of 80–440 K, which show an unusual mode hardening with increasing temperature. The hardening of the most dominant mode (Tg + Ag was analyzed in light of the theory of anharmonic phonon-phonon interaction and thermal expansion of the lattice. Using the mode Grüneisen parameter obtained from high pressure Raman measurements; we have calculated total anharmonicity of the Tg + Ag mode from the temperature dependent Raman data.

  11. Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo

    International Nuclear Information System (INIS)

    Luo, Ye; Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T; Heinonen, Olle; Kent, Paul R C

    2016-01-01

    Titanium dioxide, TiO 2 , has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite. Despite the simple form of TiO 2 and its wide uses, there is long-standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We also include the effects of temperature by calculating the Helmholtz free energy including both internal energy and vibrational contributions from density functional perturbation theory based quasi harmonic phonon calculations. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean-field calculations. However, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase. (paper)

  12. Simulating the electroweak phase transition in the SU(2) Higgs model

    International Nuclear Information System (INIS)

    Fodor, Z.; Hein, J.; Jansen, K.; Jaster, A.; Montvay, I.

    1994-09-01

    Numerical simulations are performed to study the finite temperature phase transition in the SU(2) Higgs model on the lattice. In the presently investigated range of the Higgs boson mass, below 50 GeV, the phase transition turns out to be of first order and its strength is rapidly decreasing with increasing Higgs boson mass. In order to control the systematic errors, we also perform studies of scaling violations and of finite volume effects. (orig.)

  13. Individual and binary toxicity of anatase and rutile nanoparticles towards Ceriodaphnia dubia

    International Nuclear Information System (INIS)

    Iswarya, V.; Bhuvaneshwari, M.; Chandrasekaran, N.; Mukherjee, Amitava

    2016-01-01

    Highlights: • Individual, binary toxicity of anatase and rutile NPs studied on Ceriodaphnia dubia. • Anatase and rutile phases showed differential effect upon variation in irradiation. • Mixture induced antagonistic at visible and additive effect at UV-A irradiation. • Marking-Dawson model fitted more appropriately than Abbott model. • Agglomeration played a major role in the toxicity induced by the mixture. - Abstract: Increasing usage of engineered nanoparticles, especially Titanium dioxide (TiO_2) in various commercial products has necessitated their toxicity evaluation and risk assessment, especially in the aquatic ecosystem. In the present study, a comprehensive toxicity assessment of anatase and rutile NPs (individual as well as a binary mixture) has been carried out in a freshwater matrix on Ceriodaphnia dubia under different irradiation conditions viz., visible and UV-A. Anatase and rutile NPs produced an LC_5_0 of about 37.04 and 48 mg/L, respectively, under visible irradiation. However, lesser LC_5_0 values of about 22.56 (anatase) and 23.76 (rutile) mg/L were noted under UV-A irradiation. A toxic unit (TU) approach was followed to determine the concentrations of binary mixtures of anatase and rutile. The binary mixture resulted in an antagonistic and additive effect under visible and UV-A irradiation, respectively. Among the two different modeling approaches used in the study, Marking-Dawson model was noted to be a more appropriate model than Abbott model for the toxicity evaluation of binary mixtures. The agglomeration of NPs played a significant role in the induction of antagonistic and additive effects by the mixture based on the irradiation applied. TEM and zeta potential analysis confirmed the surface interactions between anatase and rutile NPs in the mixture. Maximum uptake was noticed at 0.25 total TU of the binary mixture under visible irradiation and 1 TU of anatase NPs for UV-A irradiation. Individual NPs showed highest uptake under

  14. Individual and binary toxicity of anatase and rutile nanoparticles towards Ceriodaphnia dubia

    Energy Technology Data Exchange (ETDEWEB)

    Iswarya, V.; Bhuvaneshwari, M.; Chandrasekaran, N.; Mukherjee, Amitava, E-mail: amit.mookerjea@gmail.com

    2016-09-15

    Highlights: • Individual, binary toxicity of anatase and rutile NPs studied on Ceriodaphnia dubia. • Anatase and rutile phases showed differential effect upon variation in irradiation. • Mixture induced antagonistic at visible and additive effect at UV-A irradiation. • Marking-Dawson model fitted more appropriately than Abbott model. • Agglomeration played a major role in the toxicity induced by the mixture. - Abstract: Increasing usage of engineered nanoparticles, especially Titanium dioxide (TiO{sub 2}) in various commercial products has necessitated their toxicity evaluation and risk assessment, especially in the aquatic ecosystem. In the present study, a comprehensive toxicity assessment of anatase and rutile NPs (individual as well as a binary mixture) has been carried out in a freshwater matrix on Ceriodaphnia dubia under different irradiation conditions viz., visible and UV-A. Anatase and rutile NPs produced an LC{sub 50} of about 37.04 and 48 mg/L, respectively, under visible irradiation. However, lesser LC{sub 50} values of about 22.56 (anatase) and 23.76 (rutile) mg/L were noted under UV-A irradiation. A toxic unit (TU) approach was followed to determine the concentrations of binary mixtures of anatase and rutile. The binary mixture resulted in an antagonistic and additive effect under visible and UV-A irradiation, respectively. Among the two different modeling approaches used in the study, Marking-Dawson model was noted to be a more appropriate model than Abbott model for the toxicity evaluation of binary mixtures. The agglomeration of NPs played a significant role in the induction of antagonistic and additive effects by the mixture based on the irradiation applied. TEM and zeta potential analysis confirmed the surface interactions between anatase and rutile NPs in the mixture. Maximum uptake was noticed at 0.25 total TU of the binary mixture under visible irradiation and 1 TU of anatase NPs for UV-A irradiation. Individual NPs showed highest

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

    Directory of Open Access Journals (Sweden)

    Jingshu Wang

    2018-05-01

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

  16. Controlled formation of anatase and rutile TiO2 thin films by reactive magnetron sputtering

    Directory of Open Access Journals (Sweden)

    Damon Rafieian

    2015-09-01

    Full Text Available We discuss the formation of TiO2 thin films via DC reactive magnetron sputtering. The oxygen concentration during sputtering proved to be a crucial parameter with respect to the final film structure and properties. The initial deposition provided amorphous films that crystallise upon annealing to anatase or rutile, depending on the initial sputtering conditions. Substoichiometric films (TiOx<2, obtained by sputtering at relatively low oxygen concentration, formed rutile upon annealing in air, whereas stoichiometric films formed anatase. This route therefore presents a formation route for rutile films via lower (<500 °C temperature pathways. The dynamics of the annealing process were followed by in situ ellipsometry, showing the optical properties transformation. The final crystal structures were identified by XRD. The anatase film obtained by this deposition method displayed high carriers mobility as measured by time-resolved microwave conductance. This also confirms the high photocatalytic activity of the anatase films.

  17. Luminous transmittance and phase transition temperature of VO 2 ...

    African Journals Online (AJOL)

    The phase transition temperature (τc) of the films was obtained from both the transmittance and sheet resistance against temperature curves. A change in sheet resistance of 2 to 3 orders of magnitude was observed for both undoped and Ce-doped VO2 films. Comparison between undoped and doped VO2 films revealed ...

  18. Phase Transitions of the Polariton Condensate in 2D Dirac Materials.

    Science.gov (United States)

    Lee, Ki Hoon; Lee, Changhee; Min, Hongki; Chung, Suk Bum

    2018-04-13

    For the quantum well in an optical microcavity, the interplay of the Coulomb interaction and the electron-photon (e-ph) coupling can lead to the hybridizations of the exciton and the cavity photon known as polaritons, which can form the Bose-Einstein condensate above a threshold density. Additional physics due to the nontrivial Berry phase comes into play when the quantum well consists of the gapped two-dimensional Dirac material such as the transition metal dichalcogenide MoS_{2} or WSe_{2}. Specifically, in forming the polariton, the e-ph coupling from the optical selection rule due to the Berry phase can compete against the Coulomb electron-electron (e-e) interaction. We find that this competition gives rise to a rich phase diagram for the polariton condensate involving both topological and symmetry breaking phase transitions, with the former giving rise to the quantum anomalous Hall and the quantum spin Hall phases.

  19. Phase Transitions of the Polariton Condensate in 2D Dirac Materials

    Science.gov (United States)

    Lee, Ki Hoon; Lee, Changhee; Min, Hongki; Chung, Suk Bum

    2018-04-01

    For the quantum well in an optical microcavity, the interplay of the Coulomb interaction and the electron-photon (e -ph) coupling can lead to the hybridizations of the exciton and the cavity photon known as polaritons, which can form the Bose-Einstein condensate above a threshold density. Additional physics due to the nontrivial Berry phase comes into play when the quantum well consists of the gapped two-dimensional Dirac material such as the transition metal dichalcogenide MoS2 or WSe2 . Specifically, in forming the polariton, the e -ph coupling from the optical selection rule due to the Berry phase can compete against the Coulomb electron-electron (e -e ) interaction. We find that this competition gives rise to a rich phase diagram for the polariton condensate involving both topological and symmetry breaking phase transitions, with the former giving rise to the quantum anomalous Hall and the quantum spin Hall phases.

  20. Investigation on the structural and magnetic properties of Co{sup +} implanted rutile TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Cheng Fengfeng [State Key Laboratory for Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Ding Binfeng [State Key Laboratory for Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Department of Physics and Electronic Information, Langfang Teachers College, Langfang 065000 (China); Pan Feng [State Key Laboratory for Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Department of Physics, Shanxi University of Technology, Hanzhong 723001 (China); Yao Shude, E-mail: sdyao@pku.edu.cn [State Key Laboratory for Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Potzger, Kay; Zhou Shengqiang [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rosssendorf, 01314 Dresden (Germany)

    2012-09-01

    Crystalline Co nanoparticles in rutile TiO{sub 2} were synthesized by 180 keV Co{sup +} ion implantation at 623 K with the fluence of {Phi} = 4 Multiplication-Sign 10{sup 16} cm{sup -2}. The structural and magnetic properties of samples after thermal annealing at different temperatures were characterized by synchrotron radiation X-ray diffraction (SR-XRD), Rutherford backscattering/channeling (RBS/C) and superconducting quantum interference device (SQUID) magnetometer. The SR-XRD results reveal the formation of hcp Co nanoparticles in the as-implanted samples. With increasing annealing temperature, the transition of Co nanoparticles from hcp to fcc is observed. After annealing at 1073 K, the lattice damage is significantly repaired compared with the as-implanted one. The Co nanoparticles forming inside TiO{sub 2} are the major contribution of the measured ferromagnetism.

  1. Rutile TiO{sub 2} active-channel thin-film transistor using rapid thermal annealing

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung-Jin; Heo, Kwan-Jun; Yoo, Su-Chang; Choi, Seong-Gon [Chungbuk National University, Cheongju (Korea, Republic of); Chang, Seung-Wook [Samsung Display, Co., Ltd., Suwon (Korea, Republic of)

    2014-10-15

    TiO{sub 2} active-channel thin-film transistors (TFTs), in which the bottom-gate top-contact architecture was prepared with atomic layer deposition grown TiO{sub 2} as the semiconducting layer, were fabricated and then investigated based on key process parameters, such as the rapid thermal annealing (RTA) temperature. Structural analyses suggested that TiO{sub 2} films annealed at temperatures above 500 .deg. C changed from an amorphous to a rutile phase. The TFT with a TiO{sub 2} semiconductor annealed at 600 .deg. C exhibited strongly-saturated output characteristics, a much higher on/off current ratio of 4.3 x 10{sup 5}, and an electron mobility of 0.014 cm{sup 2}/Vs. Moreover, the potential for manipulating TiO{sub 2}-based TFTs with RTA methodology was demonstrated through the realization of a simple resistive-load inverter.

  2. Cosmological phase transitions

    International Nuclear Information System (INIS)

    Kolb, E.W.

    1993-10-01

    If modern ideas about the role of spontaneous symmetry breaking in fundamental physics are correct, then the Universe should have undergone a series of phase transitions early in its history. The study of cosmological phase transitions has become an important aspect of early-Universe cosmology. In this lecture I review some very recent work on three aspects of phase transitions: the electroweak transition, texture, and axions

  3. Alginate submicron beads prepared through w/o emulsification and gelation with CaCl2 nanoparticles

    NARCIS (Netherlands)

    Paques, J.P.; Linden, van der E.; Rijn, van C.J.M.; Sagis, L.M.C.

    2013-01-01

    A simple method for preparing gelled alginate beads with a diameter smaller than 5 µm is described. A 1% alginate solution and a medium chain triglyceride (MCT) oil are used to prepare a water-in-oil (w/o) emulsion, stabilized by polyglycerol polyricinoleate. CaCl2 nanoparticles with dimensions in

  4. Pressure-driven insulator-metal transition in cubic phase UO2

    Science.gov (United States)

    Huang, Li; Wang, Yilin; Werner, Philipp

    2017-09-01

    Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

  5. Effect of solution composition on anatase to rutile transformation of sprayed TiO{sub 2} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Juma, Albert Owino, E-mail: albert.juma@ttu.ee [Laboratory of Thin Film Chemical Technologies, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, EE-19086 Tallinn (Estonia); Acik, Ilona Oja [Laboratory of Thin Film Chemical Technologies, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, EE-19086 Tallinn (Estonia); Mikli, Valdek [Chair of Semiconductor Materials Technology, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, EE-19086 Tallinn (Estonia); Mere, Arvo; Krunks, Malle [Laboratory of Thin Film Chemical Technologies, Department of Materials Science, Tallinn University of Technology, Ehitajate tee 5, EE-19086 Tallinn (Estonia)

    2015-11-02

    Acetylacetone is used as a chelating agent for titanium(IV) isopropoxide to inhibit hydrolysis and stabilize the precursor solution. The effect of the molar ratio between titanium(IV) isopropoxide and acetylacetone of 1:1, 1:2, 1:3 and 1:4 in the precursor solution on the morphological, structural and optical properties of TiO{sub 2} thin film was investigated. These properties were studied using Fourier transformed infrared spectroscopy, scanning electron microscopy, Raman spectroscopy, X-ray diffraction and UV–vis spectroscopy as a function of the molar ratios for the as-deposited thin films and films annealed at temperatures of 700, 800 and 950 °C. Mixed anatase and rutile phases were detected after annealing at 800 °C for 1:1 and 1:2 molar ratios and at 700 °C for 1:3 and 1:4 molar ratios. The optical band gap decreased from 3.45 to 3.02 eV with an increase in the annealing temperature in agreement with corresponding structural changes. - Highlights: • The grain sizes of TiO{sub 2} thin films could be varied over the range of 20 to 210 nm. • TTIP and AcacH ratio affects the transformation process from anatase to rutile. • TiO{sub 2} bandgap decreased from 3.45 to 3.02 eV with an increase in annealing temperature.

  6. Materials and systems developments on solid absorption refrigeration with CaCl2·xNH3

    International Nuclear Information System (INIS)

    Iloeji, O.C.

    1995-10-01

    The paper presents some developments on the stabilization of CaCl 2 for use as a solid absorption material in refrigerators, the development of a refrigerator using the stabilized salt, and computer modelling of the refrigerator system. (author). 8 refs, 19 figs

  7. FP-LAPW Calculations of the EFG at Cd Impurities in Rutile SnO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Errico, L. A.; Fabricius, G.; Renteria, M. [Universidad Nacional de La Plata, Instituto de Fisica La Plata (IFLP-CONICET) - Departamento de Fisica, Facultad de Ciencias Exactas (Argentina)

    2001-11-15

    We report an ab initio study of the electric-field gradient (EFG) at Cd impurities located at the cation site in the semiconductor SnO{sub 2}(rutile phase). The study was performed with the WIEN97 implementation of the FP-LAPW method. In order to simulate the diluted Cd-impurity in the SnO{sub 2} host and to calculate the electronic structure of the system we used a 72-atoms super-cell, studying the relaxation introduced by the impurity in the lattice. The free-relaxation process performed shows that the relaxations of the oxygen nearest-neighbors of the impurity are not isotropic. Our prediction for the EFG tensor are compared with experimental results and point-charge model predictions.

  8. Phase coexistence in the metal-insulator transition of a VO2 thin film

    International Nuclear Information System (INIS)

    Chang, Y.J.; Koo, C.H.; Yang, J.S.; Kim, Y.S.; Kim, D.H.; Lee, J.S.; Noh, T.W.; Kim, Hyun-Tak; Chae, B.G.

    2005-01-01

    Vanadium dioxide (VO 2 ) shows a metal-insulator transition (MIT) near room temperature, accompanied by an abrupt resistivity change. Since the MIT of VO 2 is known to be a first order phase transition, it is valuable to check metallic and insulating phase segregation during the MIT process. We deposited (100)-oriented epitaxial VO 2 thin films on R-cut sapphire substrates. From the scanning tunneling spectroscopy (STS) spectra, we could distinguish metallic and insulating regions by probing the band gap. Optical spectroscopic analysis also supported the view that the MIT in VO 2 occurs through metal and insulator phase coexistence

  9. Chiral phase transition of QCD with N{sub f}=2+1 flavors from holography

    Energy Technology Data Exchange (ETDEWEB)

    Li, Danning [Department of Physics, Jinan University,Guangzhou 510632 (China); Huang, Mei [Institute of High Energy Physics, Chinese Academy of Sciences,Beijing 100049 (China); University of Chinese Academy of Sciences,Beijing 100049 (China); Theoretical Physics Center for Science Facilities, Chinese Academy of Sciences,Beijing 100049 (China)

    2017-02-08

    Chiral phase transition for three-flavor N{sub f}=2+1 QCD with m{sub u}=m{sub d}≠m{sub s} is investigated in a modified soft-wall holographic QCD model. Solving temperature dependent chiral condensates from equations of motion of the modified soft-wall model, we extract the quark mass dependence of the order of chiral phase transition in the case of N{sub f}=2+1, and the result is in agreement with the “Columbia Plot”, which is summarized from lattice simulations and other non-perturbative methods. First order phase transition is observed around the three flavor chiral limit m{sub u/d}=0,m{sub s}=0, while at sufficient large quark masses it turns to be a crossover phase transition. The first order and crossover regions are separated by a second order phase transition line. The second order line is divided into two parts by the m{sub u/d}=m{sub s} line, and the m{sub s} dependence of the transition temperature in these two parts are totally contrast, which might indicate that the two parts are governed by different universality classes.

  10. Phase-field model of insulator-to-metal transition in VO2 under an electric field

    Science.gov (United States)

    Shi, Yin; Chen, Long-Qing

    2018-05-01

    The roles of an electric field and electronic doping in insulator-to-metal transitions are still not well understood. Here we formulated a phase-field model of insulator-to-metal transitions by taking into account both structural and electronic instabilities as well as free electrons and holes in VO2, a strongly correlated transition-metal oxide. Our phase-field simulations demonstrate that in a VO2 slab under a uniform electric field, an abrupt universal resistive transition occurs inside the supercooling region, in sharp contrast to the conventional Landau-Zener smooth electric breakdown. We also show that hole doping may decouple the structural and electronic phase transitions in VO2, leading to a metastable metallic monoclinic phase which could be stabilized through a geometrical confinement and the size effect. This work provides a general mesoscale thermodynamic framework for understanding the influences of electric field, electronic doping, and stress and strain on insulator-to-metal transitions and the corresponding mesoscale domain structure evolution in VO2 and related strongly correlated systems.

  11. Order-disorder phase transition in ZrV2Dsub(3.6)

    International Nuclear Information System (INIS)

    Didisheim, J.-J.; Yvon, K.; Tissot, P.

    1981-01-01

    The deuterated C15-type Laves phase ZrV 2 Dsub(3.6) undergoes a structural phase transition near room temperature (T of the order of 325 K). In the cubic high-temperature phase the deuterium atoms are disordered over two types of tetrahedral interstices, the centres of which are 1.3 A apart. In the tetragonal low-temperature phase the D atoms are ordered and occupy only the energetically more favourable interstices. The tetragonal structure is isotypic with the low-temperature phase of HfV 2 D 4 . The shortest D-D distance is 2.1 A. (author)

  12. Phase transitions in surfactant monolayers

    International Nuclear Information System (INIS)

    Casson, B.D.

    1998-01-01

    Two-dimensional phase transitions have been studied in surfactant monolayers at the air/water interface by sum-frequency spectroscopy and ellipsometry. In equilibrium monolayers of medium-chain alcohols C n H 2n+1 OH (n = 9-14) a transition from a two-dimensional crystalline phase to a liquid was observed at temperatures above the bulk melting point. The small population of gauche defects in the solid phase increased only slightly at the phase transition. A model of the hydrocarbon chains as freely rotating rigid rods allowed the area per molecule and chain tilt in the liquid phase to be determined. The area per molecule, chain tilt and density of the liquid phase all increased with increasing chain length, but for each chain length the density was higher than in a bulk liquid hydrocarbon. In a monolayer of decanol adsorbed at the air/water interface a transition from a two-dimensional liquid to a gas was observed. A clear discontinuity in the coefficient of ellipticity as a function of temperature showed that the transition is first-order. This result suggests that liquid-gas phase transitions in surfactant monolayers may be more widespread than once thought. A solid-liquid phase transition has also been studied in mixed monolayers of dodecanol with an anionic surfactant (sodium dodecyl sulphate) and with a homologous series of cationic surfactants (alkyltrimethylammonium bromides: C n TABs, n = 12, 14, 16). The composition and structure of the mixed monolayers was studied above and below the phase transition. At low temperatures the mixed monolayers were as densely packed as a monolayer of pure dodecanol in its solid phase. At a fixed temperature the monolayers under-went a first-order phase transition to form a phase that was less dense and more conformationally disordered. The proportion of ionic surfactant in the mixed monolayer was greatest in the high temperature phase. As the chain length of the C n TAB increased the number of conformational defects

  13. Study of CaCl2 as an agent that modifies the surface of activated carbon used in sorption/treatment cycles for nitrate removal

    Directory of Open Access Journals (Sweden)

    O. Zanella

    2014-03-01

    Full Text Available The efficiency of the application of a chemically-modified activated carbon surface was investigated. The purpose of this study was to examine the effect of treatment with CaCl2 solution at a concentration of 2000 mg.L-1 on the sorption of nitrate ions from aqueous solutions in successive sorption/t reatment cycles. The sorbent was initially subjected to chemical treatment with CaCl2 and subsequently to the sorption process. Nine sorption cycles were performed. The concentrations of nitrate ions in the solution were measured by UV-Vis spectrophotometry before and after sorption. The results show that treatment with CaCl2 caused a significant increase in the percentage removal for each treatment step, reaching a removal rate of 80% of nitrate in the solution after nine cycles.

  14. Understanding the effect of surface/bulk defects on the photocatalytic activity of TiO2: anatase versus rutile.

    Science.gov (United States)

    Yan, Junqing; Wu, Guangjun; Guan, Naijia; Li, Landong; Li, Zhuoxin; Cao, Xingzhong

    2013-07-14

    The sole effect of surface/bulk defects of TiO2 samples on their photocatalytic activity was investigated. Nano-sized anatase and rutile TiO2 were prepared by hydrothermal method and their surface/bulk defects were adjusted simply by calcination at different temperatures, i.e. 400-700 °C. High temperature calcinations induced the growth of crystalline sizes and a decrease in the surface areas, while the crystalline phase and the exposed facets were kept unchanged during calcination, as indicated by the characterization results from XRD, Raman, nitrogen adsorption-desorption, TEM and UV-Vis spectra. The existence of surface/bulk defects in calcined TiO2 samples was confirmed by photoluminescence and XPS spectra, and the surface/bulk defect ratio was quantitatively analyzed according to positron annihilation results. The photocatalytic activity of calcined TiO2 samples was evaluated in the photocatalytic reforming of methanol and the photocatalytic oxidation of α-phenethyl alcohol. Based on the characterization and catalytic results, a direct correlation between the surface specific photocatalytic activity and the surface/bulk defect density ratio could be drawn for both anatase TiO2 and rutile TiO2. The surface defects of TiO2, i.e. oxygen vacancy clusters, could promote the separation of electron-hole pairs under irradiation, and therefore, enhance the activity during photocatalytic reaction.

  15. Electrical properties and Raman studies of phase transitions in ferroelectric [N(CH3)4]2CoCl2Br2

    Science.gov (United States)

    Ben Mohamed, C.; Karoui, K.; Bulou, A.; Ben Rhaiem, A.

    2018-03-01

    The present paper accounted for the synthesis, electric properties and vibrational spectroscopy of [N(CH3)4]2CoCl2Br2. The dielectric spectra were measured in the frequency range 10-1-105 Hz and temperature interval from 223 to 393 K. The dielectical properties confirm the ferroelectric-paraelectric phase transition at 290 K, which is reported by Abdallah Ben Rhaiem et al. (2013). The equivalent circuit based on the Z-View-software was proposed and the conduction mechanisms were determined. The obtained results have been discussed in terms of the correlated barrier hopping model (CBH) in phase I and non-overlapping small polaron tunneling model (NSPT) in phases II and III. Raman spectra as function temperature have been used to characterize the phase transitions and their nature, which indicates a change of the some peak near the transitions phase.

  16. Effects of donor doping and acceptor doping on rutile TiO2 particles for photocatalytic O2 evolution by water oxidation

    Science.gov (United States)

    Amano, Fumiaki; Tosaki, Ryosuke; Sato, Kyosuke; Higuchi, Yamato

    2018-02-01

    Crystalline defects of photocatalyst particles may be considered to be the recombination center of photoexcited electrons and holes. In this study, we investigated the photocatalytic activity of cation-doped rutile TiO2 photocatalysts for O2 evolution from an aqueous silver nitrate solution under ultraviolet light irradiation. The photocatalytic activity of rutile TiO2 was enhanced by donor doping of Ta5+ and Nb5+ with a valence higher than that of Ti4+, regardless of increased density of electrons and Ti3+ species (an electron trapped in Ti4+ sites). Conversely, acceptor doping of lower valence cations such as In3+ and Ga3+ decreased photocatalytic activity for O2 evolution by water oxidation. The doping of equal valence cations such as Sn4+ and Ge4+ hardly changed the activity of non-doped TiO2. This study demonstrates that Ti3+ species, which is a crystalline defect, enhanced the photocatalytic activity of semiconductor oxides, for example rutile TiO2 with large crystalline size.

  17. Phase structure and phase transition of the SU(2) Higgs model in three dimensions

    International Nuclear Information System (INIS)

    Buchmueller, W.; Philipsen, O.

    1994-11-01

    We derive a set of gauge independent gap equations for Higgs boson and vector boson masses for the SU(2) Higgs model in three dimensions. The solutions can be associated with the Higgs phase and the symmetric phase, respectively. In the Higgs phase the calculated masses are in agreement with results from perturbation theory. In the symmetric phase a non-perturbative vector boson mass is generated by the non-abelian gauge interactions, whose value is rather independent of the scalar self-coupling λ. For small values of λ the phase transition is first-order. Its strength decreases with increasing λ, and at a critical value λ c the first-order transition changes to a crossover. Based on a perturbative matching the three-dimensional theory is related to the four-dimensional theory at high temperatures. The critical Higgs mass m H c , corresponding to the critical coupling λ c , is estimated to be below 100 GeV. The ''symmetric phase'' of the theory can be interpreted as a Higgs phase whose parameters are determined non-perturbatively. The obtained Higgs boson and vector boson masses are compared with recent results from lattice Monte Carlo simulations. (orig.)

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

  19. Cosmological phase transitions

    International Nuclear Information System (INIS)

    Kolb, E.W.

    1987-01-01

    If the universe stated from conditions of high temperature and density, there should have been a series of phase transitions associated with spontaneous symmetry breaking. The cosmological phase transitions could have observable consequences in the present Universe. Some of the consequences including the formation of topological defects and cosmological inflation are reviewed here. One of the most important tools in building particle physics models is the use of spontaneous symmetry breaking (SSB). The proposal that there are underlying symmetries of nature that are not manifest in the vacuum is a crucial link in the unification of forces. Of particular interest for cosmology is the expectation that are the high temperatures of the big bang symmetries broken today will be restored, and that there are phase transitions to the broken state. The possibility that topological defects will be produced in the transition is the subject of this section. The possibility that the Universe will undergo inflation in a phase transition will be the subject of the next section. Before discussing the creation of topological defects in the phase transition, some general aspects of high-temperature restoration of symmetry and the development of the phase transition will be reviewed. 29 references, 1 figure, 1 table

  20. Measurement and Modeling of Setschenow Constants for Selected Hydrophilic Compounds in NaCl and CaCl2 Simulated Carbon Storage Brines.

    Science.gov (United States)

    Burant, Aniela; Lowry, Gregory V; Karamalidis, Athanasios K

    2017-06-20

    Carbon capture, utilization, and storage (CCUS), a climate change mitigation strategy, along with unconventional oil and gas extraction, generates enormous volumes of produced water containing high salt concentrations and a litany of organic compounds. Understanding the aqueous solubility of organic compounds related to these operations is important for water treatment and reuse alternatives, as well as risk assessment purposes. The well-established Setschenow equation can be used to determine the effect of salts on aqueous solubility. However, there is a lack of reported Setschenow constants, especially for polar organic compounds. In this study, the Setschenow constants for selected hydrophilic organic compounds were experimentally determined, and linear free energy models for predicting the Setschenow constant of organic chemicals in concentrated brines were developed. Solid phase microextraction was employed to measure the salting-out behavior of six selected hydrophilic compounds up to 5 M NaCl and 2 M CaCl 2 and in Na-Ca-Cl brines. All compounds, which include phenol, p-cresol, hydroquinone, pyrrole, hexanoic acid, and 9-hydroxyfluorene, exhibited log-linear behavior up to these concentrations, meaning Setschenow constants previously measured at low salt concentrations can be extrapolated up to high salt concentrations for hydrophilic compounds. Setschenow constants measured in NaCl and CaCl 2 brines are additive for the compounds measured here; meaning Setschenow constants measured in single salt solutions can be used in multiple salt solutions. The hydrophilic compounds in this study were selected to elucidate differences in salting-out behavior based on their chemical structure. Using data from this study, as well as literature data, linear free energy relationships (LFERs) for prediction of NaCl, CaCl 2 , LiCl, and NaBr Setschenow constants were developed and validated. Two LFERs were improved. One LFER uses the Abraham solvation parameters, which include

  1. Effect of CaO addition on preparation of ferrotitanium from ilmenite by electrochemical reduction in CaCl_2−NaCl molten salt

    International Nuclear Information System (INIS)

    Xiong, Li; Hua, Yixin; Xu, Cunying; Li, Jian; Li, Yan; Zhang, Qibo; Zhou, Zhongren; Zhang, Yadong; Ru, Juanjian

    2016-01-01

    Ferro-titanium (FeTi) alloy was prepared successfully from synthesized ilmenite through electrochemical reduction method in equal-molar CaCl_2−NaCl molten salt at 973 K and a cell voltage of 3.2 V under inert atmosphere, where molybdenum rod and graphite were used as cathode and anode respectively. It is indicated that the CaO content in the molten salt has an appreciable effect on the phase transformation of reactants occurring in the electrolytic process. The optimized CaO content in the molten salt is 1 mol% and this suitable content of CaO can significantly improve the reduction rate of ilmenite. The micromorphology of the ferrotitanium product is porous with the amount of 1 mol%CaO addition. It is observed that the particles of ferrotitanium had a uniform size in the initial period of time. Along with the electrolysis time extension, however, the particles connected with each other to generate strips and then form a honeycomb structure. These findings provide a basis for scientifically discussion on the optimization of CaO addition amount during the electrochemical reduction of ilmenite and other oxides in molten salts. - Highlights: • Ferro-titanium was prepared from synthesized ilmenite in CaCl_2−NaCl molten salt. • CaO content has appreciable effect on the phase transformation of ilmenite reactant. • The optimized CaO content is 1 mol% which can significantly improve reaction rate. • The products are connected with each other to form strips as electrolysis time.

  2. Integration of epitaxial Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3} films on GaN/AlGaN/GaN/Si(111) substrates using rutile TiO{sub 2} buffer layers

    Energy Technology Data Exchange (ETDEWEB)

    Elibol, K. [MESA + Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands); Nguyen, M.D. [MESA + Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands); SolMateS B.V., Drienerlolaan 5, Building 6, 7522NB Enschede (Netherlands); International Training Institute for Materials Science, Hanoi University of Science and Technology, No.1 Dai Co Viet road, Hanoi 10000 (Viet Nam); Hueting, R.J.E. [MESA + Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands); Gravesteijn, D.J. [MESA + Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands); NXP Semiconductors Research, High Tech Campus 46, 5656AE Eindhoven (Netherlands); Koster, G., E-mail: g.koster@utwente.nl [MESA + Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands); Rijnders, G. [MESA + Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands)

    2015-09-30

    The integration of ferroelectric layers on gallium nitride (GaN) offers a great potential for various applications. Lead zirconate titanate (PZT), in particular Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}, is an interesting candidate. For that a suitable buffer layer should be grown on GaN in order to prevent the reaction between PZT and GaN, and to obtain PZT with a preferred orientation and phase. Here, we study pulsed laser deposited (100) rutile titanium oxide (R-TiO{sub 2}) as a potential buffer layer candidate for ferroelectric PZT. For this purpose, the growth, morphology and the surface chemical composition of R-TiO{sub 2} films were analyzed by reflection high-energy electron diffraction, atomic force microscopy, X-ray diffraction, and X-ray photoelectron spectroscopy. We find optimally (100) oriented R-TiO{sub 2} growth on GaN (0002) using a 675 °C growth temperature and 2 Pa O{sub 2} deposition pressure as process conditions. More importantly, the R-TiO{sub 2} buffer layer grown on GaN/Si substrates prevents the unwanted formation of the PZT pyrochlore phase. Finally, the remnant polarization and coercive voltage of the PZT film on TiO{sub 2}/GaN/Si with an interdigitated-electrode structure were found to be 25.6 μC/cm{sup 2} and 8.1 V, respectively. - Highlights: • Epitaxial rutile TiO{sub 2} films were grown on GaN layer buffered Si substrate using pulsed laser deposition. • The rutile-TiO{sub 2} layer suppresses the formation of the pyrochlore phase in the epitaxial PZT film grown on GaN/Si. • An epitaxial PZT film on GaN/Si substrate with rutile TiO{sub 2} buffer layer exhibits good ferroelectric properties.

  3. Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂.

    Science.gov (United States)

    Zhang, Daoyu; Yang, Minnan; Dong, Shuai

    2015-11-21

    Titanium dioxide materials have been studied intensively and extensively for photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints about the alignment of these two TiO2 phases supported by the respective experiments: (1) straddling type and (2) staggered type. In this work, our DFT plus U calculations show that the perfect rutile(110) and anatase(101) surfaces have the straddling type band alignment, whereas the surfaces with defects can turn the band alignment into the staggered type. The electric dipoles induced by defects are responsible for the reversal of band alignment. Thus the defects introduced during the preparation and post-treatment processes of materials are probably the answer to the above open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.

  4. Thermal phase transition with full 2-loop effective potential

    Science.gov (United States)

    Laine, M.; Meyer, M.; Nardini, G.

    2017-07-01

    Theories with extended Higgs sectors constructed in view of cosmological ramifications (gravitational wave signal, baryogenesis, dark matter) are often faced with conflicting requirements for their couplings; in particular those influencing the strength of a phase transition may be large. Large couplings compromise perturbative studies, as well as the high-temperature expansion that is invoked in dimensionally reduced lattice investigations. With the example of the inert doublet extension of the Standard Model (IDM), we show how a resummed 2-loop effective potential can be computed without a high-T expansion, and use the result to scrutinize its accuracy. With the exception of Tc, which is sensitive to contributions from heavy modes, the high-T expansion is found to perform well. 2-loop corrections weaken the transition in IDM, but they are moderate, whereby a strong transition remains an option.

  5. Colossal Dielectric Behavior of Ga+Nb Co-Doped Rutile TiO2.

    Science.gov (United States)

    Dong, Wen; Hu, Wanbiao; Berlie, Adam; Lau, Kenny; Chen, Hua; Withers, Ray L; Liu, Yun

    2015-11-18

    Stimulated by the excellent colossal permittivity (CP) behavior achieved in In+Nb co-doped rutile TiO2, in this work we investigate the CP behavior of Ga and Nb co-doped rutile TiO2, i.e., (Ga(0.5)Nb(0.5))(x)Ti(1-x)O2, where Ga(3+) is from the same group as In(3+) but with a much smaller ionic radius. Colossal permittivity of up to 10(4)-10(5) with an acceptably low dielectric loss (tan δ = 0.05-0.1) over broad frequency/temperature ranges is obtained at x = 0.5% after systematic synthesis optimizations. Systematic structural, defect, and dielectric characterizations suggest that multiple polarization mechanisms exist in this system: defect dipoles at low temperature (∼10-40 K), polaronlike electron hopping/transport at higher temperatures, and a surface barrier layer capacitor effect. Together these mechanisms contribute to the overall dielectric properties, especially apparent observed CP. We believe that this work provides comprehensive guidance for the design of new CP materials.

  6. Comprehensive picture of VO2 from band theory

    KAUST Repository

    Zhu, Zhiyong

    2012-08-28

    The structural, electronic, and magnetic features of the metal-insulator transition from the tetragonal rutile (R) to the monoclinic (M1) phase of VO2 are well reproduced by band theory using the modified Becke-Johnson exchange potential. Based on this description, we identify a tendency for monoclinic charge ordering in the R phase due to electronic correlations as the origin of the phase transition. Whereas, the structural changes are crucial for the gap opening in the M1 phase, spin degeneracy in both phases is stabilized by correlation-induced delocalization of the V3d electrons.

  7. Effect of Cacl2 Solution at Different Temperatures on Qualitative and Quantitative Characteristics and Shelf Life of Peach Fruit, Cv. Anjiri Maliki

    Directory of Open Access Journals (Sweden)

    F. Karamnejad

    2014-04-01

    Full Text Available In order to study the effect of CaCl2 treatment on postharvest quality and storage behavior of peach fruit cv. Anjiri Maliki, the fruits were dipped in CaCl2 solution, at concentration of 0 as control and 60mM, in different temperatures (4, 8, 16, 32 and 64°C for 5 minutes. The trial was carried out as a factorial experiment if frame of complete randomized design (CRD with three replications. The fruits were stored at 2-3°C and 85-90% R.H for finally 28 days, and then the fruit parameters were measured weekly. Traits such as titratable acidity (TA, total soluble solids (TSS, vitamin C, weight loss, tissue firmness and calcium concentration were determined. Results showed that in total storage period (four measurements times, treatment with CaCl2, at temperature of 64°C was the best treatment according to maintaining flesh firmness, maintaining TSS, preventing the degradation of ascorbic acid, reducing the TA changes, modulation of weight loss and increasing the amount of calcium content in fruits. Also thermal treatments at temperatures of 32 and 64°C, alone end without CaCl2, had significant effects on maintaining fruit firmness, TA and acid ascorbic and caused to modulation in weight loss. On the other hand the application of calcium chloride at temperatures of 4 and 32°C had significant effect on quality parameters.

  8. Dynamic study of the thermal stability of impure Ti 3SiC 2 in argon and air by neutron diffraction

    Science.gov (United States)

    Oo, Z.; Low, I. M.; O'Connor, B. H.

    2006-11-01

    The dynamic thermal stability and topotactic phase transition of impure Ti 3SiC 2 in air and argon have been investigated by neutron diffraction (ND). In the presence of a low oxygen partial pressure as in argon, Ti 3SiC 2 underwent a surface dissociation and TiC and/or Ti 5Si 3C were detected at 1200 °C. In contrast, oxide layers of rutile (TiO 2), TiO and cristobalite (SiO 2) were detected at ∼1000, 1250 and 1300 °C respectively when exposed to an oxygen-rich environment. Near-surface depth profiling of Ti 3SiC 2 oxidized in air at 1200 °C by secondary ion mass spectroscopy (SIMS) has revealed a distinct gradation in phase composition at the interface of homogeneous rutile and heterogeneous cristobalite-rutile layers.

  9. Dynamic study of the thermal stability of impure Ti3SiC2 in argon and air by neutron diffraction

    International Nuclear Information System (INIS)

    Oo, Z.; Low, I.M; O'Connor, B.H.

    2006-01-01

    The dynamic thermal stability and topotactic phase transition of impure Ti 3 SiC 2 in air and argon have been investigated by neutron diffraction (ND). In the presence of a low oxygen partial pressure as in argon, Ti 3 SiC 2 underwent a surface dissociation and TiC and/or Ti 5 Si 3 C were detected at 1200 deg. C. In contrast, oxide layers of rutile (TiO 2 ), TiO and cristobalite (SiO 2 ) were detected at ∼1000, 1250 and 1300 deg. C respectively when exposed to an oxygen-rich environment. Near-surface depth profiling of Ti 3 SiC 2 oxidized in air at 1200 deg. C by secondary ion mass spectroscopy (SIMS) has revealed a distinct gradation in phase composition at the interface of homogeneous rutile and heterogeneous cristobalite-rutile layers

  10. Low-temperature structural phase transition in synthetic libethenite Cu2PO4OH

    International Nuclear Information System (INIS)

    Belik, Alexei A.; Naumov, Pance; Kim, Jungeun; Tsuda, Shunsuke

    2011-01-01

    Low-temperature structural properties of the synthetic mineral libethenite Cu 2 PO 4 OH were investigated by single-crystal X-ray diffraction, synchrotron X-ray powder diffraction, specific heat measurements, and Raman spectroscopy. A second-order structural phase transition from the Pnnm symmetry (a=8.0553(8) A, b=8.3750(9) A, c=5.8818(6) A at 180 K) to the P2 1 /n symmetry (a=8.0545(8) A, b=8.3622(9) A, c=5.8755(6) A, β=90.0012(15) at 120 K) was found at 160 K during cooling. At 120 K, the monoclinic angle is 90.0012(15) from single crystal X-ray data vs 90.083(1) from powder X-ray diffraction data. The P2 1 /n-to-Pnnm transition may be a general feature of the adamite-type compounds, M 2 XO 4 OH. - Graphical Abstract: Fragments of experimental synchrotron X-ray powder diffraction patterns of Cu 2 PO 4 OH between 100 and 280 K. Arrows show additional reflections that appear below 160 K in the monoclinic P2 1 /n phase. Highlights: → A low-temperature phase transition was found in the mineral libethenite Cu 2 PO 4 OH. → No magnetic anomalies and weak specific heat anomalies are detected. → Phase transition is of the second order. → Libethenite may exemplify a general feature of the adamite-type compounds.

  11. Defect annealing in Mn/Fe-implanted TiO2 (rutile)

    International Nuclear Information System (INIS)

    Gunnlaugsson, H P; Svane, A; Weyer, G; Mantovan, R; Masenda, H; Naidoo, D; Mølholt, T E; Gislason, H; Ólafsson, S; Johnston, K; Bharuth-Ram, K; Langouche, G

    2014-01-01

    A study of the annealing processes and charge state of dilute Fe in rutile TiO 2 single crystals was performed in the temperature range 143–662 K, utilizing online 57 Fe emission Mössbauer spectroscopy following low concentrations (<10 −3  at%) implantation of 57 Mn (T 1/2  = 1.5 min). Both Fe 3+ and Fe 2+ were detected throughout the temperature range. Three annealing stages were distinguished: (i) a broad annealing stage below room temperature leading to an increased Fe 3+ fraction; (ii) a sharp annealing stage at ∼330 K characterized by conversion of Fe 3+ to Fe 2+ and changes in the hyperfine parameters of Fe 2+ , attributed to the annealing of Ti vacancies in the vicinity of the probe atoms; and (iii) an annealing stage in the temperature range from 550 to 600 K, where all Fe ions are transformed to Fe 3+ , attributed to the annealing of the nearby O vacancies. The dissociation energy of Mn Ti –V O pairs was estimated to be 1.60(15) eV. Fe 2+ is found in an environment where it can probe the lattice structure through the nuclear quadrupole interaction evidencing the extreme radiation hardness of rutile TiO 2 . Fe 3+ is found in a paramagnetic state with slow spin–lattice relaxation which follows a ∼T n temperature dependence with 4.1 < n < 6.3 at T > 350 K. (paper)

  12. Fourier transform infrared study of the phase transitions in (NH4)3VO2FO4

    Science.gov (United States)

    de Waal, D.; Heyns, A. M.

    1994-01-01

    Ammonium oxofluorovanadate compounds are known to show some potential as ferroelectric materials. The whole series of ammonium and sodium oxofluorovanadate compounds including Na3VO2F4 have already been prepared and investigated by means of various techniques including x-ray diffraction, EPR, and vibrational spectroscopy. It was established that the pure ammonium compound shows the two above mentioned transitions from phase A (below 200 K) to phase B (between 200 and 400 K) and phase C (above 400 K) while Na(NH4)2VO2F4 has only one transition from phase A to phase B around 400 K4. In the present study various aspects regarding the nature of the structures of (NH4)3VO2F3 and Na(NH4)2VO2F4 and its influence on the phase transitions have been investigated.

  13. Controlled Surface Modification of Polyamide 6.6 Fibres Using CaCl2/H2O/EtOH Solutions

    Directory of Open Access Journals (Sweden)

    Barbara Rietzler

    2018-02-01

    Full Text Available Polyamide 6.6 is one of the most widely used polymers in the textile industry due to its durability; however, it has rather limited modification potential. In this work, the controlled surface modification of polyamide 6.6 fibres using the solvent system CaCl2/H2O/EtOH was studied. The effects of solvent composition (relative proportions of the three components and treatment time on fibre properties were studied both in situ (with fibres in solvent and ex situ (after the solvent was washed off. The fibres swell and/or dissolve in the solvent depending on its composition and the treatment time. We believe that the fibre–solvent interaction is through complex formation between the fibre carbonyl groups and the CaCl2. On washing, there is decomplexation and precipitation of the polymer. The treated fibres exhibit greater diameters and surface roughness, structural difference between an outer shell and an inner core is observable, and water retention is higher. The solvent system is more benign than current alternatives, and through suitable tailoring of the treatment conditions, e.g., composition and time, it may be used in the design of advanced materials for storage and release of active substances.

  14. Mixed-order phase transition in a colloidal crystal

    Science.gov (United States)

    Alert, Ricard; Tierno, Pietro; Casademunt, Jaume

    2017-12-01

    Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and nonequilibrium systems, but their experimental observation has remained elusive. Here, we analytically predict and experimentally realize a mixed-order equilibrium phase transition. Specifically, a discontinuous solid-solid transition in a 2D crystal of paramagnetic colloidal particles is induced by a magnetic field H. At the transition field Hs, the energy landscape of the system becomes completely flat, which causes diverging fluctuations and correlation length ξ∝|H2-Hs2|-1/2. Mean-field critical exponents are predicted, since the upper critical dimension of the transition is du=2. Our colloidal system provides an experimental test bed to probe the unconventional properties of mixed-order phase transitions.

  15. Experiment study about phase transition characteristics of CO{sub 2} in low-permeable porous media

    Energy Technology Data Exchange (ETDEWEB)

    Guo, P.; Wang, J.; Luo, Y. [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Chengdu (China); Southwest Petroleum Univ., Chengdu (China); Fan, J.M. [PetroChina, Xian (China). Ultra-low Permeability Reservoir Research Inst.

    2009-07-01

    This paper described an experimental study conducted to characterize phase changes in carbon dioxide (CO{sub 2}) that occur during CO{sub 2} sequestration and enhanced oil recovery (EOR) processes. An ultrasonic testing method was used to determine the influence of pressure and temperature on core fluids. Phase transitions were characterized by collecting time series of ultrasonic signals in a data acquisition system and calculating the correlation dimension of the phase space. A correlation dimension analysis method was used with a fractal theory to develop correlation curves for the phase transition characteristics of CO{sub 2} in porous media. The study demonstrated that below a critical temperature, the existence of porous media can increase the phase transition point of CO{sub 2}. Above the critical temperature, the existence of porous media decreased the inflection point in the pressure-volume relationship curve for CO{sub 2}. Time difference changes were also more apparent above the critical temperature. 11 refs., 2 tabs., 11 figs.

  16. Metal dioxides as analogue of SiO2 under strong compression studied by synchrotron XRD and simulations

    Science.gov (United States)

    Liu, H.; Liu, L. L.

    2017-12-01

    The phase transition sequence of SiO2 inducing by high pressure was theoretically predicted as coordination number (CN=6) structures (rutile, pyrite), CN=8 (Pnma) and CN=9 (P-62m) structures, but only the phases up to pyrite structure in SiO2 were observed experimentally up to now. The CN8 phase and CN9 phases of SiO2 were predicted to be stable at least 650 GPa, which is challenging to achieve in the static DAC experiment at present. In other metal dioxide systems, such as TiO2, the ambient rutile and anatase phases first transform to pyrite (CN6), then to the baddeleyite (CN7) phase, to a Pnma (CN8) phase and P-62m(CN9) phase. In this report, under strong compression at room temperature, several metal dioxides were studied experimentally and theoretically, to verify whether this theoretical predicted trend is common transition path under strong compression. This work was supported by Natural Science Foundation of China (11374075), Heilongjiang Province Science Fund for Distinguished Young Scholars (JC201005), Longjiang Scholar, the Fundamental Research Funds for the Central Universities (HIT. BRET1.2010002, HIT. IBRSEM.A.201403).

  17. Controlled formation of anatase and rutile TiO2 thin films by reactive magnetron sputtering

    OpenAIRE

    Rafieian, Damon; Ogieglo, Wojciech; Savenije, T.J.; Lammertink, Rob G H

    2015-01-01

    We discuss the formation of TiO2 thin films via DC reactive magnetron sputtering. The oxygen concentration during sputtering proved to be a crucial parameter with respect to the final film structure and properties. The initial deposition provided amorphous films that crystallise upon annealing to anatase or rutile, depending on the initial sputtering conditions. Substoichiometric films (TiOx), obtained by sputtering at relatively low oxygen concentration, formed rutile upon annealing in air, ...

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

    Science.gov (United States)

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

    2016-04-01

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

  19. On the relationship between rutile/anatase ratio and the nature of defect states in sub-100 nm TiO2 nanostructures: experimental insights

    KAUST Repository

    Soliman, Moamen M.

    2018-02-02

    Black TiO2 is being widely investigated due to its superior optical activity and potential applications in photocatalytic hydrogen generation. Herein, the limitations of the hydrogenation process of TiO2 nanostructures are unraveled by exploiting the fundamental tradeoffs affecting the overall efficiency of the water splitting process. To control the nature and concentration of defect states, different reduction rates are applied to sub-100 nm TiO2 nanotubes, chosen primarily for their superiority over their long counterparts. X-Ray Photoelectron Spectroscopy disclosed changes in the stoichiometry of TiO2 with the reduction rate. UV-vis and Raman spectra showed that high reduction rates promote the formation of the rutile phase in TiO2, which is inactive towards water splitting. Furthermore, electrochemical analysis revealed that such high rates induce a higher concentration of localized electronic defect states that hinder the water splitting performance. Finally, incident photon-to-current conversion efficiency (IPCE) highlighted the optimum reduction rate that attains a relatively lower defect concentration as well as lower rutile content, thereby achieving the highest conversion efficiency.

  20. Pressure-induced phase transition in KxFe2-yS2

    International Nuclear Information System (INIS)

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

    2017-01-01

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

  1. Synthesis of Cu{sub 2}O/graphene/rutile TiO{sub 2} nanorod ternary composites with enhanced photocatalytic activity

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Mingxuan, E-mail: mingxuansun@sues.edu.cn; Fang, Yalin; Wang, Ying; Sun, Shanfu; He, Jia; Yan, Zhi

    2015-11-25

    A ternary composite of Cu{sub 2}O, graphene and rutile TiO{sub 2} nanorods was prepared using Cu(CH{sub 3}COO){sub 2}·H{sub 2}O, graphene oxide and TiCl{sub 4} as the starting materials and its enhanced photocatalytic performance was demonstrated. Graphene/TiO{sub 2} nanorod composites (GT) were obtained by a simple hydrothermal method and then, Cu{sub 2}O was coupled onto the surface of graphene/rutile TiO{sub 2} to form Cu{sub 2}O/graphene/rutile TiO{sub 2} nanorod (CGT) composites via a chemical bath deposition process. The as-prepared sample was characterized by X-ray diffraction (XRD), emission field scanning electron microscope (FE-SEM), transmission electron microscopy (TEM), specific surface area analyzer (BET), Raman spectroscopy and ultraviolet–visible diffuse reflectance spectroscopy (UV–vis DRS). It is found that the introduction of graphene and Cu{sub 2}O has little effect on the morphology of TiO{sub 2} nanorods with average dimensions of 140 nm (length) × 30 nm (diameter) (L/D ratio ≈5). A red shift of light absorption edge and more absorption in the visible light region were observed for the resulted ternary samples compared with TiO{sub 2} and graphene/TiO{sub 2} composites. The photocatalytic activity was evaluated by the photodegradation of methylene blue under visible light irradiation, which showed 2.8 times corresponding enhancement of the degradation efficiency for the ternary composites compared with TiO{sub 2}. This work provides a new strategy to improve the visible light response of TiO{sub 2} and facilitate its application in environmental remediation. - Highlights: • A ternary composite of Cu{sub 2}O/graphene/rutile TiO{sub 2} nanorods were successfully fabricated. • Red shift and more absorption in the visible light region were observed for the ternary composites. • Improved photocatalytic degradation was detected with the introduction of Cu{sub 2}O and graphene. • Both Cu{sub 2}O and graphene played an important role

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

    Science.gov (United States)

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

    2018-01-01

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

  3. Heterojunctions of mixed phase TiO2 nanotubes with Cu, CuPt, and Pt nanoparticles: interfacial band alignment and visible light photoelectrochemical activity

    Science.gov (United States)

    Kar, Piyush; Zhang, Yun; Mahdi, Najia; Thakur, Ujwal K.; Wiltshire, Benjamin D.; Kisslinger, Ryan; Shankar, Karthik

    2018-01-01

    Anodically formed, vertically oriented, self-organized cylindrical TiO2 nanotube arrays composed of the anatase phase undergo an interesting morphological and phase transition upon flame annealing to square-shaped nanotubes composed of both anatase and rutile phases. This is the first report on heterojunctions consisting of metal nanoparticles (NPs) deposited on square-shaped TiO2 nanotube arrays (STNAs) with mixed rutile and anatase phase content. A simple photochemical deposition process was used to form Cu, CuPt, and Pt NPs on the STNAs, and an enhancement in the visible light photoelectrochemical water splitting performance for the NP-decorated STNAs was observed over the bare STNAs. Under narrow band illumination by visible photons at 410 nm and 505 nm, Cu NP-decorated STNAs performed the best, producing photocurrents 80% higher and 50 times higher than bare STNAs, respectively. Probing the energy level structure at the NP-STNA interface using ultraviolet photoelectron spectroscopy revealed Schottky barrier formation in the NP-decorated STNAs, which assists in separating the photogenerated charge carriers, as also confirmed by longer charge carrier lifetimes in NP-decorated STNAs. While all the NP-decorated STNAs showed enhanced visible light absorption compared to the bare STNAs, only the Cu NPs exhibited a clear plasmonic behavior with an extinction cross section that peaked at 550 nm.

  4. Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110)

    DEFF Research Database (Denmark)

    Lopez, Nuria; schaub, R.; Thostrup, P.

    2003-01-01

    Through an interplay between scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we show that bridging oxygen vacancies are the active nucleation sites for Au clusters on the rutile TiO2(110) surface. We find that a direct correlation exists between a decrease in...

  5. Raman study of molecular motions in relation to phase transitions in [Ni(NH3)6](NO3)2

    International Nuclear Information System (INIS)

    Janik, J.M.; Pick, R.M.; Le Postollec, M.

    1987-01-01

    A Raman band at 710 cm -1 has been used for the study of the NO 3 - ions reorientation and of the phase transitions in [Ni(NH 3 ) 6 ](NO 3 ) 2 . The strong temperature dependence of the width of this band in phase 1 gives evidence for the NO 3 - reorientations in this phase. The reorientations stop in phase 2. The same band was used for studying the phase 2/phase 3 transition. The large thermal hysteresis of this transition has ben confirmed. 16 refs., 4 figs. (author)

  6. Oxygen vacancies dependent phase transition of Y{sub 2}O{sub 3} films

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Pengfei; Zhang, Kan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Huang, Hao [Titanium Alloys Lab. Beijing Institute of Aeronautical Materials, Beijing 81-15 100095 (China); Wen, Mao, E-mail: Wenmao225@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Li, Quan; Zhang, Wei; Hu, Chaoquan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Zheng, Weitao, E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Automotive Simulation and Control and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China)

    2017-07-15

    Highlights: • Oxygen vacancies for Y{sub 2}O{sub 3} films increase monotonously with increasing T{sub s}. • Oxygen vacancies can promote the nucleation of monoclinic phase. • That monoclinic phase with oxygen deficiency is not thermodynamic stable at high temperature. • Phase transition from monoclinic to oxygen defective occurs at high concentrations of oxygen vacancies. • High hardness just appears in Y{sub 2}O{sub 3} films with mixed phase configurations. - Abstract: Y{sub 2}O{sub 3} films have great application potential in high-temperature metal matrix composite and nuclear engineering, used as interface diffusion and reaction barrier coating owing to their excellent thermal and chemical stability, high melting point and extremely negative Gibbs formation energy, and thus their structural and mechanical properties at elevated temperature are especially important. Oxygen vacancies exist commonly in yttrium oxide (Y{sub 2}O{sub 3}) thin films and act strongly on the phase structure and properties, but oxygen vacancies dependent phase transition at elevated temperature has not been well explored yet. Y{sub 2}O{sub 3} thin films with different oxygen vacancy concentrations have been achieved by reactive sputtering through varying substrate temperature (T{sub s}), in which oxygen vacancies increase monotonously with increasing T{sub s}. For as-deposited Y{sub 2}O{sub 3} films, oxygen vacancies present at high T{sub s} can promote the nucleation of monoclinic phase, meanwhile, high T{sub s} can induce the instability of monoclinic phase. Thus their competition results in forming mixed phases of cubic and monoclinic at high T{sub s}. During vacuum annealing at 1000 °C, a critical oxygen vacancy concentration is observed, below which phase transition from monoclinic to cubic takes place, and above which phase transfer from monoclinic to the oxygen defective phase (ICDD file no. 39-1063), accompanying by stress reversal from compressive to tensile and

  7. NMR study of distinct phase transitional behaviors in (CnH2n+1NH3)2SnCl6

    International Nuclear Information System (INIS)

    Lee, K. W.; Lee, C. E.; Choi, J. Y.; Kim, J.

    2005-01-01

    Phase transitions in bis-(n-C n H 2n+1 NH 3 ) 2 SnCl 6 , where the hydrocarbon part is analogous to lipid membrane, were investigated by means of 200-MHz 1 H nuclear magnetic resonance. As a result, critical fluctuations and molecular dynamics associated with the phase transitions, an order-disorder and a conformational phase transition, were distinguished in a wide temperature range. The critical dynamics, observed in the long-chain compounds but not in the short-chain compounds by laboratory frame spin-lattice relaxation measurements, is discussed in view of the chain length dependence of molecular dynamics.

  8. Rutile TiO2 thin films grown by reactive high power impulse magnetron sputtering

    International Nuclear Information System (INIS)

    Agnarsson, B.; Magnus, F.; Tryggvason, T.K.; Ingason, A.S.; Leosson, K.; Olafsson, S.; Gudmundsson, J.T.

    2013-01-01

    Thin TiO 2 films were grown on Si(001) substrates by reactive dc magnetron sputtering (dcMS) and high power impulse magnetron sputtering (HiPIMS) at temperatures ranging from 300 to 700 °C. Optical and structural properties of films were compared both before and after post-annealing using scanning electron microscopy, low angle X-ray reflection (XRR), grazing incidence X-ray diffractometry and spectroscopic ellipsometry. Both dcMS- and HiPIMS-grown films reveal polycrystalline rutile TiO 2 , even prior to post-annealing. The HiPIMS-grown films exhibit significantly larger grains compared to that of dcMC-grown films, approaching 100% of the film thickness for films grown at 700 °C. In addition, the XRR surface roughness of HiPIMS-grown films was significantly lower than that of dcMS-grown films over the whole temperature range 300–700 °C. Dispersion curves could only be obtained for the HiPIMS-grown films, which were shown to have a refractive index in the range of 2.7–2.85 at 500 nm. The results show that thin, rutile TiO 2 films, with high refractive index, can be obtained by HiPIMS at relatively low growth temperatures, without post-annealing. Furthermore, these films are smoother and show better optical characteristics than their dcMS-grown counterparts. - Highlights: • We demonstrate growth of rutile TiO 2 on Si (111) by high power impulse magnetron sputtering. • The films exhibit significantly larger grains than dc magnetron sputtered films • TiO 2 films with high refractive index are obtained without post-growth annealing

  9. Metal-semiconductor phase transition of order arrays of VO2 nanocrystals

    Science.gov (United States)

    Lopez, Rene; Suh, Jae; Feldman, Leonard; Haglund, Richard

    2004-03-01

    The study of solid-state phase transitions at nanometer length scales provides new insights into the effects of material size on the mechanisms of structural transformations. Such research also opens the door to new applications, either because materials properties are modified as a function of particle size, or because the nanoparticles interact with a surrounding matrix material, or with each other. In this paper, we describe the formation of vanadium dioxide nanoparticles in silicon substrates by pulsed laser deposition of ion beam lithographically selected sites and thermal processing. We observe the collective behavior of 50 nm diameter VO2 oblate nanoparticles, 10 nm high, and ordered in square arrays with arbitrary lattice constant. The metal-semiconductor-transition of the VO2 precipitates shows different features in each lattice spacing substrate. The materials are characterized by electron microscopy, x-ray diffraction, Rutherford backscattering. The features of the phase transition are studied via infrared optical spectroscopy. Of particular interest are the enhanced scattering and the surface plasmon resonance when the particles reach the metallic state. This resonance amplifies the optical contrast in the range of near-infrared optical communication wavelengths and it is altered by the particle-particle coupling as in the case of noble metals. In addition the VO2 nanoparticles exhibit sharp transitions with up to 50 K of hysteresis, one of the largest values ever reported for this transition. The optical properties of the VO2 nanoarrays are correlated with the size of the precipitates and their inter-particle distance. Nonlinear and ultra fast optical measurements have shown that the transition is the fastest known solid-solid transformation. The VO2 nanoparticles show the same bulk property, transforming in times shorter than 150 fs. This makes them remarkable candidates for ultrafast optical and electronic switching applications.

  10. Modification of the microstructure and electronic properties of rutile TiO_2 thin films with 79 MeV Br ion irradiation

    International Nuclear Information System (INIS)

    Rath, Haripriya; Dash, P.; Singh, U.P.; Avasthi, D.K.; Kanjilal, D.; Mishra, N.C.

    2015-01-01

    Modifications induced by 79 MeV Br ions in rutile titanium dioxide thin films, synthesized by dc magnetron sputtering are presented. Irradiations did not induce any new XRD peak corresponding to any other phase. The area and the width of the XRD peaks were considerably affected by irradiation, and peaks shifted to lower angles. But the samples retained their crystallinity at the highest fluence (1 × 10"1"3 ions cm"−"2) of irradiation even though the electronic energy loss of 79 MeV Br ions far exceeds the reported threshold value for amorphization of rutile TiO_2. Fitting of the fluence dependence of the XRD peak area to Poisson equation yielded the radius of ion tracks as 2.4 nm. Ion track radius obtained from the simulation based on the thermal spike model matches closely with that obtained from the fluence dependence of the area under XRD peaks. Williamson–Hall analysis of the XRD spectra indicated broadening and shifting of the peaks are a consequence of irradiation induced defect accumulation leading to microstrains, as was also indicated by Raman and UV–Visible absorption study.

  11. High temperature-induced phase transitions in Sr2GdRuO6 complex perovskite

    International Nuclear Information System (INIS)

    Triana, C.A.; Corredor, L.T.; Landínez Téllez, D.A.; Roa-Rojas, J.

    2011-01-01

    Highlights: ► Crystal structure, thermal expansion and phase transitions at high-temperature of Sr 2 GdRuO 6 perovskite has been investigated. ► X-ray diffraction pattern at 298 K of Sr 2 GdRuO 6 corresponds to monoclinic perovskite-type structure with P2 1 /n space group. ► Evolution of X-ray diffraction patterns at high-temperature shows that the Sr 2 GdRuO 6 perovskite suffers two-phase transitions. ► At 573 K the X-ray diffraction pattern of Sr 2 GdRuO 6 corresponds to monoclinic perovskite-type structure with I2/m space group. ► At 1273 K the Sr 2 GdRuO 6 perovskite suffers a complete phase-transition from monoclinic I2/m (no. 12) to tetragonal I4/m (no. 87). -- Abstract: The crystal structure behavior of the Sr 2 GdRuO 6 complex perovskite at high-temperature has been investigated over a wide temperature range between 298 K ≤ T ≤ 1273 K. Measurements of X-ray diffraction at room-temperature and Rietveld analysis of the experimental patterns show that this compound crystallizes in a monoclinic perovskite-like structure, which belongs to the P2 1 /n (no. 14) space group and 1:1 ordered arrangement of Ru 5+ and Gd 3+ cations over the six-coordinate M sites. Experimental lattice parameters were obtained to be a =5.8103(5) Å, b =5.8234(1) Å, c =8.2193(9) Å, V = 278.11(2) Å 3 and angle β = 90.310(5)°. The high-temperature analysis shows the occurrence of two-phase transitions on this material. First, at 573 K it adopts a monoclinic perovskite-type structure with I2/m (no. 12) space group with lattice parameters a = 5.8275(6) Å, b = 5.8326(3) Å, c = 8.2449(2) Å, V = 280.31(3) Å 3 and angle β = 90.251(3)°. Close to 1273 K it undergoes a complete phase-transition from monoclinic I2/m (no. 12) to tetragonal I4/m (no. 87), with lattice parameters a = 5.8726(1) Å, c = 8.3051(4) Å, V = 286.39(8) Å 3 and angle β = 90.0°. The high-temperature phase transition from monoclinic I2/m (no. 12) to tetragonal I4/m (no. 87) is characterized

  12. Synthesis of titanate, TiO2 (B), and anatase TiO2 nanofibers from natural rutile sand

    International Nuclear Information System (INIS)

    Pavasupree, Sorapong; Suzuki, Yoshikazu; Yoshikawa, Susumu; Kawahata, Ryoji

    2005-01-01

    Titanate nanofibers were synthesized by hydrothermal method (150 deg. C for 72 h) using natural rutile sand as the starting materials. TiO 2 (B) and anatase TiO 2 (high crystallinity) nanofibers with the diameters of 20-100 nm and the lengths of 10-100 μm were obtained by calcined titanate nanofibers for 4 h at 400 and 700 deg. C (in air), respectively. The samples characterized by XRD, SEM, TEM, SAED, HRTEM, and BET surface area. This synthesis method provides a simple route to fabricate one-dimensional nanostructured TiO 2 from low cost material. -- Graphical abstract: Titanate nanofibers (b) were synthesized by hydrothermal method (150 deg. C for 72 h) using natural rutile sand (a) as the starting materials. TiO 2 (B) (c) and anatase TiO 2 (d) nanofibers with the diameters of 20-50 nm and the lengths of 10-100 μm were obtained by calcined titanate nanofibers for 4 h at 400 deg. C and 700 deg. C (in air), respectively

  13. Order-disorder phase transition in the peroxidovanadium complex NH4[VO(O2)2(NH3)].

    Science.gov (United States)

    Schwendt, Peter; Gyepes, Róbert; Chrappová, Jana; Němec, Ivan; Vaněk, Přemysl

    2018-07-05

    Complex NH 4 [VO(O 2 ) 2 (NH 3 )] (1) undergoes an order-disorder phase transition at T c ~258K. This transition is accompanied by change in the space group of the orthorhombic lattice and also by significant structural rearrangements of the constituent molecules, which are pertinent mostly to their NH 4 + ions and their ammonia ligands. The low-temperature solid state IR and Raman spectra of 1 were corroborated by solid-state computations that employed Gaussian functions as the basis set. Results of these computations yielded excellent agreement with experimental data. On the curves of temperature dependence of vibrational modes, the phase transition is expressed by an abrupt change of the slope above T c . Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Study of the magnetic phase transitions and magnetocaloric effect in Dy{sub 2}Cu{sub 2}In compound

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yikun, E-mail: ykzhang10@hotmail.com [State Key Laboratory of Advanced Special Steels, Shanghai University, Shanghai, 200072 (China); Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University, Shanghai, 200072 (China); School of Materials Science and Engineering, Shanghai University, 200072 (China); Institute of Materials Physics, University of Münster, Wilhelm-Klemm-Straße 10, D-48149, Münster (Germany); Xu, Xiao; Yang, Yang; Hou, Long; Ren, Zhongming [State Key Laboratory of Advanced Special Steels, Shanghai University, Shanghai, 200072 (China); Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University, Shanghai, 200072 (China); School of Materials Science and Engineering, Shanghai University, 200072 (China); Li, Xi, E-mail: lx_net@sina.com [State Key Laboratory of Advanced Special Steels, Shanghai University, Shanghai, 200072 (China); Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University, Shanghai, 200072 (China); School of Materials Science and Engineering, Shanghai University, 200072 (China); Wilde, Gerhard [Institute of Materials Physics, University of Münster, Wilhelm-Klemm-Straße 10, D-48149, Münster (Germany)

    2016-05-15

    The magnetic properties and magnetocaloric effect (MCE) in Dy{sub 2}Cu{sub 2}In compound have been investigated. Dy{sub 2}Cu{sub 2}In undergoes two magnetic phase transitions, a paramagnetic to ferromagnetic (FM) at T{sub C} ∼ 49.5 K followed by a spin reorientation (SR) at T{sub SR} ∼ 19.5 K. For a magnetic field change of 0–7 T, the maximum values of the magnetic entropy change (−ΔS{sub M}{sup max}) are estimated to be 16.5 around T{sub C} and 6.7 J/kg K around T{sub SR} with a large relative cooling power (RCP) value of 617 J/kg. The modified Arrott plots and universal curves of the rescaled ΔS{sub M} confirmed that the magnetic phase transitions in Dy{sub 2}Cu{sub 2}In compound belongs the second order phase transitions. The present results may provide some clues to search for new magnetocaloric materials belonging to RE{sub 2}T{sub 2}X system. - Highlights: • Magnetic properties and magnetocaloric effect in Dy{sub 2}Cu{sub 2}In was studied. • The Dy{sub 2}Cu{sub 2}In undergoes 2 s order magnetic phase transitions. • A large reversible MCE was observed in Dy{sub 2}Cu{sub 2}In. • The origin of MCE and its potential application in Dy{sub 2}Cu{sub 2}In were discussed.

  15. Dynamic phase transitions and dynamic phase diagrams of the spin-2 Blume-Capel model under an oscillating magnetic field within the effective-field theory

    Energy Technology Data Exchange (ETDEWEB)

    Ertas, Mehmet [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Institute of Science, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Department of Physics, Nevsehir University, 50300 Nevsehir (Turkey); Keskin, Mustafa, E-mail: keskin@erciyes.edu.tr [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)

    2012-03-15

    The dynamic phase transitions are studied in the kinetic spin-2 Blume-Capel model under a time-dependent oscillating magnetic field using the effective-field theory with correlations. The effective-field dynamic equation for the average magnetization is derived by employing the Glauber transition rates and the phases in the system are obtained by solving this dynamic equation. The nature (first- or second-order) of the dynamic phase transition is characterized by investigating the thermal behavior of the dynamic magnetization and the dynamic phase transition temperatures are obtained. The dynamic phase diagrams are constructed in the reduced temperature and magnetic field amplitude plane and are of seven fundamental types. Phase diagrams contain the paramagnetic (P), ferromagnetic-2 (F{sub 2}) and three coexistence or mixed phase regions, namely the F{sub 2}+P, F{sub 1}+P and F{sub 2}+F{sub 1}+P, which strongly depend on the crystal-field interaction (D) parameter. The system also exhibits the dynamic tricritical behavior. - Highlights: Black-Right-Pointing-Pointer Dynamic phase transitions are studied in spin-2 BC model using EFT. Black-Right-Pointing-Pointer Dynamic phase diagrams are constructed in (T/zJ, h/zJ) plane. Black-Right-Pointing-Pointer Seven fundamental types of dynamic phase diagrams are found in the system. Black-Right-Pointing-Pointer System exhibits dynamic tricritical behavior.

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

    Science.gov (United States)

    Jain, Aayushi; Dixit, R. C.

    2018-05-01

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

  17. Cyto-genotoxic and DNA methylation changes induced by different crystal phases of TiO{sub 2}-np in bronchial epithelial (16-HBE) cells

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Manosij, E-mail: gmanosij@gmail.com [K.U.Leuven, Department of Public Health and Primary Care, Centre Environment & Health, B-3000 Leuven (Belgium); Öner, Deniz; Duca, Radu-Corneliu [K.U.Leuven, Department of Public Health and Primary Care, Centre Environment & Health, B-3000 Leuven (Belgium); Cokic, Stevan M. [Department of Oral Health Sciences, KU Leuven BIOMAT, 3000 Leuven (Belgium); Seys, Sven [K.U.Leuven, Department of Immunology and Microbiology, Leuven (Belgium); Kerkhofs, Stef [Centre for Surface Chemistry and Catalysis, KU Leuven, Celestijnenlaan 200f, Heverlee, Leuven (Belgium); Van Landuyt, Kirsten [Department of Oral Health Sciences, KU Leuven BIOMAT, 3000 Leuven (Belgium); Hoet, Peter [K.U.Leuven, Department of Public Health and Primary Care, Centre Environment & Health, B-3000 Leuven (Belgium); Godderis, Lode, E-mail: lode.godderis@med.kuleuven.be [K.U.Leuven, Department of Public Health and Primary Care, Centre Environment & Health, B-3000 Leuven (Belgium); Idewe, External Service for Prevention and Protection at Work, B-3001, Heverlee (Belgium)

    2017-02-15

    Highlights: • Comet and micronucleus (with and without CytB) assays revealed significant genotoxic effect of TiO{sub 2}-np. • TiO{sub 2}-np induces cell cycle arrest in the S-phase. • Anatase form induces more cyto-genotoxic effect compared to rutile and anatase-rutile mixture. • Significant hypomethylation were observed at for anatase, rutile and anatase: rutile mixture. - Abstract: With the increase in use of TiO{sub 2}-np, a better understanding of their safety is important. In the present study the effect of different crystal phases of TiO{sub 2}-np (anatase, rutile and anatase: rutile mixture; 20–26 nm) were studied for cyto-genotoxicity and global DNA methylation and hydroxymethylation. Cytotoxic response was observed at a concentration of 25 μg/ml for the particles tested. Results of comet and micronucleus (with and without CytB) assays revealed significant genotoxic effect of these particles. Flow cytometry revealed cell cycle arrest in the S-phase. Based on the results, toxicity of the particles could be correlated with their physico-chemical properties (i.e. smaller size and hydrodynamic diameter and larger surface area), anatase form being the most toxic. From the results of the cyto-genotoxicity assays, concentrations were determined for the epigenetic study. Effect on global DNA methylation and hydroxymethylation levels were studied at cyto-genotoxic (25 μg/ml), genotoxic (12.5 μg/ml) and sub cyto-genotoxic (3.25 μg/ml) concentrations using LC–MS/MS analysis. Though no significant changes were observed for 3 h treatment schedule; significant hypomethylation were observed at 24 h for anatase (significant at 3.25 and 25 μg/ml), rutile (significant at 3.25 and 25 μg/ml) and anatase: rutile mixture (significant at 25 μg/ml) forms. The results suggest that epigenetic changes could occur at sub cyto-genotoxic concentrations. And hence for complete characterization of nanoparticle toxicity, epigenetic studies should be performed along with

  18. Raman scattering study of the structural phase transition in single crystal KDy(MoO4)2

    Science.gov (United States)

    Peschanskii, A. V.

    2017-11-01

    Raman scattering of light in single-crystal KDy(MoO4)2 is studied at frequencies of 3-1000 cm-1 for temperatures ranging from 2 to 300 K, including that of a structural phase transition of the cooperative Jahn-Teller type (TC ˜ 14.5 K). During the transition to the low-temperature phase, a series of additional phonon lines corresponding to the Ag, B1g, B2g, and B3g modes is observed which indicates a doubling of the unit cell during the phase transition. An analysis of the symmetry of the phonon modes shows that the low-temperature phase has a predominantly monoclinic symmetry with conservation of a second order axis along the crystallographic b direction, i.e., perpendicular to the layers. Excitations are discovered which correspond to low-energy electronic transitions between levels of the ground-state 6H15/2 multiplet of the Dy3+ ion, which is split in the crystal field with a C2 symmetry. In the vicinity of the first excited Kramers doublet of the Dy3+ ion in crystalline KDy(MoO4)2, the scattered spectrum contains four lines [16.5, 21.0, 24.9, and 29.1 cm-1 (2 K)] at low temperatures, instead of a single line [18.3 cm-1 (25 K)] above the phase transition temperature (14.5 K). This indicates the existence of four nonequivalent dysprosium ions in the low-temperature phase.

  19. Efecto de la inyección de CaCl2 sobre la suavidad del corte de solomo (Outside

    Directory of Open Access Journals (Sweden)

    Alejandro Chac\\u00F3n-Villalobos

    2007-01-01

    Full Text Available Efecto de la inyección de CaCl2 sobre la suavidad del corte de solomo (Outside. Con el objetivo de determinar el efecto del CaCl2 sobre la suavidad del corte de solomo se utilizaron 100 so lomos (outside con pe so me dio de 2,9 kg, en Alajuela y San José en el año 2000. Ochen ta fue ron inyectados mecánicamente con CaCl2 (3% en una can ti dad equi va len te al 5% del pe so de ca da pieza, empacados al vacío, madurados a 7 ºC durante siete días, y divididos aleatoria mente en cuatro subgrupos de 20 unidades. Un subgrupo se con ge ló a –25 ºC du ran te un mes. El se gun do y ter cero se cocinaron por inmersión en agua ca liente hasta alcanzar una temperatura interna estimada de 70 ºC. Al terminar la cocción el tercer subgrupo se congeló como se describió antes. El cuar to sub gru po so lo se ma du ró y vein te pie zas fres cas constituyeron el grupo control. Se determinó la fuerza de cor te pa ra las 100 pie zas em plean do el mé to do de la Ame rican Meat Scien ce As so cia tion. El pH de las pie zas fres cas y de aquellas sometidas a los procesos de maduración fue determinado. Se estimó la calidad microbiológica y las pérdi das de peso de cada tratamiento. El solomo fresco presentó un pH ba jo (5,4 que no es significativamente incrementado por la maduración con CaCl2 (p > 0,05. Los tra tamientos de cocción presentaron mayores pérdidas de peso y menores mejorías en la sua vidad. To dos los tratamientos aumentaron la sua vi dad ini cial del so lo mo (7,45 kg/cm2 y pre sen ta ron recuentos microbianos aceptables. La inyección seguida de empacado al va cío y maduración generó mejores resultados en la sua vi dad fi nal (3,81 kg/cm2.

  20. A novel chemical scheme for flotation of rutile from eclogite tailing

    Directory of Open Access Journals (Sweden)

    Bo Xu

    Full Text Available A novel chemical scheme for the flotation of rutile from eclogite tailings has been developed in this work. It consists of lead ion as the activator, sodium fluorosilicate (SF as the depressant, and styryl phosphonic acid (SPA and n-octyl alcohol (OCT as the collector. By using the proposed scheme to treat a feed ore of 4.5% TiO2, a rougher concentrate of grade 84.47% TiO2 was achieved with the recovery of 61.5%. Also, the scheme made a high flotation rate for rutile. The scheme was applied to closed-circuit flotation (one-stage rougher flotation, two-stage scavenger flotation and two-stage cleaner flotation, produced a concentrate of 92% TiO2 with the recovery of 70%. It is shown that the new chemical scheme would be a potential one for the effective separation of rutile from eclogite ores. Keywords: Rutile, Flotation, Reagents, Eclogite tailings

  1. Comments on the electroweak phase transition

    International Nuclear Information System (INIS)

    Dine, M.; Leigh, R.G.; Huet, P.; Linde, A.; Linde, D.

    1992-01-01

    We report on an investigation of various problems related to the theory of the electroweak phase transition. This includes a determination of the nature of the phase transition, a discussion of the possible role of higher order radiative corrections and the theory of the formation and evolution of the bubbles of the new phase. We find in particular that no dangerous linear terms appear in the effective potential. However, the strength of the first-order phase transition is 2/3 times less than what follows from the one-loop approximation. This rules out baryogenesis in the minimal version of the electroweak theory with light Higgs bosons. (orig.)

  2. Series of topological phase transitions in TiTe2 under strain

    KAUST Repository

    Zhang, Qingyun

    2013-10-21

    First-principles calculations are performed to investigate the topological properties of TiTe2 under hydrostatic pressure, uniaxial strain, and biaxial strain. It is found that the system is unusually accessible to strain effects and the first compound that under hydrostatic pressure (up to experimentally reasonable 30 GPa) is subject to a series of four topological phase transitions, which are related to band inversions at different points of the Brillouin zone. Therefore, TiTe2 enables experimental access to all these transitions in a single compound.

  3. Series of topological phase transitions in TiTe2 under strain

    KAUST Repository

    Zhang, Qingyun; Cheng, Yingchun; Schwingenschlö gl, Udo

    2013-01-01

    First-principles calculations are performed to investigate the topological properties of TiTe2 under hydrostatic pressure, uniaxial strain, and biaxial strain. It is found that the system is unusually accessible to strain effects and the first compound that under hydrostatic pressure (up to experimentally reasonable 30 GPa) is subject to a series of four topological phase transitions, which are related to band inversions at different points of the Brillouin zone. Therefore, TiTe2 enables experimental access to all these transitions in a single compound.

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

    DEFF Research Database (Denmark)

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

    1999-01-01

    to normal pressure. The c/a ratio reduces from 1.62 to 1.10 above P-c and remains nearly pressure independent in the high-pressure phase. The transition is attributed to the changes in electron configuration of the Mn3+ ions. According to the crystal field theory, the e(g) electron of octahedrally......-pressure behavior of ZnMn2O4 was investigated up to 52 GPa using the energy-dispersive x-ray diffraction technique and synchrotron radiation. The structural first-order phase transition from the body-centered to primitive-tetragonal cell takes place at P-c = 23 GPa. The high-pressure phase is metastable down...... coordinated Mn3+ is either in the d(z)(2) orbital or in the d(x2-y2). In the first configuration the MnO6 octahedron will be elongated and this is the case at normal pressure, while the second configuration gives the flattened octahedron. In the high-pressure phase some proportion of the e(g) electrons...

  5. Ferroelastoelectric phase transition in (NH4)2CuCl4·2H2O single crystal

    International Nuclear Information System (INIS)

    Tylczyński, Zbigniew; Wiesner, Maciej

    2015-01-01

    The (NH 4 ) 2 CuCl 4 ·2H 2 O crystal exhibits anomalous thermal, piezoelectric, dielectric and elastic properties in the vicinity of the ferroelastoelectric phase transition at T C  = 200 K. Macroscopic order parameter is the h 36 component of the spontaneous piezoelectric tensor connecting polarisation P 3 and strain η 6 . The temperature change in h 36 component was proportional to (T C  − T) α , where α = 0.58 ± 0.05. Close to T C changes in dielectric permittivity were negligible. High value of ac conductivity in the high-temperature phase results from protons jumping between disordered ions NH 4 + and between molecules of crystallisation water. Only longitudinal ultrasonic waves exhibited an abrupt change upon the phase transition. The relaxation time of the order parameter was determined from anomalous changes in attenuation of the longitudinal waves. - Highlights: • Low-temperature phase shows higher-order ferroicity: ferroelastoelectricity. • Temperature change of spontaneous piezoelectricity was studied in the ordered phase. • Dispersion of complex dielectric constant was investigated in wide temperature range. • At high-temperature phase ac conductivity is caused by proton jumps. • Anomalies of ultrasonic waves at T C were analysed using phenomenological theory

  6. Electroweak phase transitions

    International Nuclear Information System (INIS)

    Anderson, G.W.

    1991-01-01

    An analytic treatment of the one Higgs doublet, electroweak phase transition is given. The phase transition is first order, occurs by the nucleation of thin walled bubbles and completes at a temperature where the order parameter, left-angle φ right-angle T is significantly smaller than it is when the origin becomes absolutely unstable. The rate of anomalous baryon number violation is an exponentially function of left-angle φ right-angle T . In very minimal extensions of the standard model it is quite easy to increase left-angle φ right-angle T so that anomalous baryon number violation is suppressed after completion of the phase transition. Hence baryogenesis at the electroweak phase transition is tenable in minimal of the standard model. In some cases additional phase transitions are possible. For a light Higgs boson, when the top quark mass is sufficiently large, the state where the Higgs field has a vacuum expectation value left-angle φ right-angle = 246 GeV is not the true minimum of the Higgs potential. When this is the case, and when the top quark mass exceeds some critical value, thermal fluctuations in the early universe would have rendered the state left-angle φ right-angle = 246 GeV unstable. The requirement that the state left-angle φ right-angle = 246 GeV is sufficiently long lived constrains the masses of the Higgs boson and the top quark. Finally, we consider whether local phase transitions can be induced by heavy particles which act as seeds for deformations in the scalar field

  7. Ab-initio calculation and experimental observation of room temperature ferromagnetism in 50 keV nitrogen implanted rutile TiO2

    Science.gov (United States)

    Luitel, Homnath; Chakrabarti, Mahuya; Sarkar, A.; Dechoudhury, S.; Bhowmick, D.; Naik, V.; Sanyal, D.

    2018-02-01

    Room temperature magnetic properties of 50 keV N4+ ion beam implanted rutile TiO2 have been theoretically and experimentally studied. Ab-initio calculation under the frame work of density functional theory has been carried out to study the magnetic properties of the different possible nitrogen related defects in TiO2. Spin polarized density of states calculation suggests that both Ninst and NO can induce ferromagnetic ordering in rutile TiO2. In both cases the 2p orbital electrons of nitrogen atom give rise to the magnetic moment in TiO2. The possibility of the formation of N2 molecule in TiO2 system is also studied but in this case no significant magnetic moment has been observed. The magnetic measurements, using SQUID magnetometer, results a ferromagnetic ordering even at room temperature for the 50 keV N4+ ion beam implanted rutile TiO2.

  8. Quantum phase transitions of strongly correlated electron systems

    International Nuclear Information System (INIS)

    Imada, Masatoshi

    1998-01-01

    Interacting electrons in solids undergo various quantum phase transitions driven by quantum fluctuations. The quantum transitions take place at zero temperature by changing a parameter to control quantum fluctuations rather than thermal fluctuations. In contrast to classical phase transitions driven by thermal fluctuations, the quantum transitions have many different features where quantum dynamics introduces a source of intrinsic fluctuations tightly connected with spatial correlations and they have been a subject of recent intensive studies as we see below. Interacting electron systems cannot be fully understood without deep analyses of the quantum phase transitions themselves, because they are widely seen and play essential roles in many phenomena. Typical and important examples of the quantum phase transitions include metal-insulator transitions, (2, 3, 4, 5, 6, 7, 8, 9) metal-superconductor transitions, superconductor-insulator transitions, magnetic transitions to antiferromagnetic or ferromagnetic phases in metals as well as in Mott insulators, and charge ordering transitions. Here, we focus on three different types of transitions

  9. Martensitic phase transitions

    International Nuclear Information System (INIS)

    Petry, W.; Neuhaus, J.

    1996-01-01

    Many elements transform from a high temperature bcc phase to a more dense packed temperature phase. The great majority of these transitions are of 1st order, displacive and reconstructive. The lattice potentials which govern these martensitic transitions can be probed by inelastic neutron scattering, thereby answering fundamental questions like : Will the transition be announced by dynamical or static fluctuations? What are the trajectories for the displacements needed for the transformation? Does the vibrational entropy stabilize the high temperature phase? Are the unusual transport properties in these materials related to their ability to transform? (author) 17 figs., 1 tab., 46 refs

  10. Martensitic phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Petry, W; Neuhaus, J [Techn. Universitaet Muenchen, Physik Department E13, Munich (Germany)

    1996-11-01

    Many elements transform from a high temperature bcc phase to a more dense packed temperature phase. The great majority of these transitions are of 1st order, displacive and reconstructive. The lattice potentials which govern these martensitic transitions can be probed by inelastic neutron scattering, thereby answering fundamental questions like : Will the transition be announced by dynamical or static fluctuations? What are the trajectories for the displacements needed for the transformation? Does the vibrational entropy stabilize the high temperature phase? Are the unusual transport properties in these materials related to their ability to transform? (author) 17 figs., 1 tab., 46 refs.

  11. Dynamic study of the thermal stability of impure Ti{sub 3}SiC{sub 2} in argon and air by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Oo, Z. [School of Engineering and Science, Curtin University of Technology, Sarawak Campus, CDT 250, 98009 Miri, Sarawak (Malaysia)]. E-mail: zeya.oo@curtin.edu.my; Low, I.M [School of Engineering and Science, Curtin University of Technology, Sarawak Campus, CDT 250, 98009 Miri, Sarawak (Malaysia); O' Connor, B.H. [Materials Research Group, Department of Applied Physics, Curtin University of Technology, GPO Box U1987, WA 6845 (Australia)

    2006-11-15

    The dynamic thermal stability and topotactic phase transition of impure Ti{sub 3}SiC{sub 2} in air and argon have been investigated by neutron diffraction (ND). In the presence of a low oxygen partial pressure as in argon, Ti{sub 3}SiC{sub 2} underwent a surface dissociation and TiC and/or Ti{sub 5}Si{sub 3}C were detected at 1200 deg. C. In contrast, oxide layers of rutile (TiO{sub 2}), TiO and cristobalite (SiO{sub 2}) were detected at {approx}1000, 1250 and 1300 deg. C respectively when exposed to an oxygen-rich environment. Near-surface depth profiling of Ti{sub 3}SiC{sub 2} oxidized in air at 1200 deg. C by secondary ion mass spectroscopy (SIMS) has revealed a distinct gradation in phase composition at the interface of homogeneous rutile and heterogeneous cristobalite-rutile layers.

  12. Multisite Ion Model in Concentrated Solutions of Divalent Cations (MgCl2 and CaCl2): Osmotic Pressure Calculations

    Science.gov (United States)

    2015-01-01

    Accurate force field parameters for ions are essential for meaningful simulation studies of proteins and nucleic acids. Currently accepted models of ions, especially for divalent ions, do not necessarily reproduce the right physiological behavior of Ca2+ and Mg2+ ions. Saxena and Sept (J. Chem. Theor. Comput.2013, 9, 3538–3542) described a model, called the multisite-ion model, where instead of treating the ions as an isolated sphere, the charge was split into multiple sites with partial charge. This model provided accurate inner shell coordination of the ion with biomolecules and predicted better free energies for proteins and nucleic acids. Here, we expand and refine the multisite model to describe the behavior of divalent ions in concentrated MgCl2 and CaCl2 electrolyte solutions, eliminating the unusual ion–ion pairing and clustering of ions which occurred in the original model. We calibrate and improve the parameters of the multisite model by matching the osmotic pressure of concentrated solutions of MgCl2 to the experimental values and then use these parameters to test the behavior of CaCl2 solutions. We find that the concentrated solutions of both divalent ions exhibit the experimentally observed behavior with correct osmotic pressure, the presence of solvent separated ion pairs instead of direct ion pairs, and no aggregation of ions. The improved multisite model for (Mg2+ and Ca2+) can be used in classical simulations of biomolecules at physiologically relevant salt concentrations. PMID:25482831

  13. Low temperature N,N-dimethylformamide-assisted synthesis and characterization of anatase-rutile biphasic nanostructured titania

    Energy Technology Data Exchange (ETDEWEB)

    Estruga, M; Domenech, X; Ayllon, J A [Departament de Quimica, Universitat Autonoma de Barcelona, Campus UAB, E-08193 Bellaterra (Spain); Domingo, C [Institut de Ciencia dels Materials de Barcelona (CSIC), Campus UAB, E-08193 Bellaterra (Spain)], E-mail: joseantonio.ayllon@uab.es, E-mail: mestruga@qf.uab.cat

    2009-03-25

    Anatase and rutile biphasic nanostructured titania (TiO{sub 2}) has been synthesized via hydrolysis of titanium tetraisopropoxide in an aqueous solution of hydrobromic acid (HBr) and N,N-dimethylformamide (DMF) at 80 deg. C for 16 h. The presence of DMF, which was partially hydrolyzed during the process, determined the formation of a biphasic material. Powder x-ray diffraction showed the presence of both anatase and rutile titania phases in a ratio of approx. 1:1. Transmission electron microscope analysis showed that rutile was present as radial flower-like nanorods, which were surrounded by anatase spherical nanoparticles of 5 nm diameter. Low temperature nitrogen adsorption-desorption analysis showed the characteristic hysteresis loop of a mesoporous material. Specific surface area reached a value of 120 m{sup 2} g{sup -1} and the average pore diameter was 50 A. X-ray photoelectron spectroscopic analysis revealed that interstitial nitrogen was incorporated (0.35 at.%) during the annealing process. According to ultraviolet (UV)-visible diffuse reflectance spectroscope characterization, the N-doping caused a bandgap reduction from 3.0 to 2.9 eV. Photocatalytic activity of the material was tested for the degradation of methylene blue, methyl orange and 4-nitrophenol under near-UV and visible light radiation.

  14. The Influence of Calcium Chloride Deicing Salt on Phase Changes and Damage Development in Cementitious Materials.

    Science.gov (United States)

    Farnam, Yaghoob; Dick, Sarah; Wiese, Andrew; Davis, Jeffrey; Bentz, Dale; Weiss, Jason

    2015-11-01

    The conventional CaCl 2 -H 2 O phase diagram is often used to describe how calcium chloride behaves when it is used on a concrete pavement undergoing freeze-thaw damage. However, the chemistry of the concrete can alter the appropriateness of using the CaCl 2 -H 2 O phase diagram. This study shows that the Ca(OH) 2 present in a hydrated portland cement can interact with CaCl 2 solution creating a behavior that is similar to that observed in isoplethal sections of a ternary phase diagram for a Ca(OH) 2 -CaCl 2 -H 2 O system. As such, it is suggested that such isoplethal sections provide a reasonable model that can be used to describe the behavior of concrete exposed to CaCl 2 solution as the temperature changes. Specifically, the Ca(OH) 2 can react with CaCl 2 and H 2 O resulting in the formation of calcium oxychloride. The formation of the calcium oxychloride is expansive and can produce damage in concrete at temperatures above freezing. Its formation can also cause a significant decrease in fluid ingress into concrete. For solutions with CaCl 2 concentrations greater than about 11.3 % (by mass), it is found that calcium oxychloride forms rapidly and is stable at room temperature (23 °C).

  15. Raman scattering study of the ferroelectric phase transition in BaT i2O5

    Science.gov (United States)

    Tsukada, Shinya; Fujii, Yasuhiro; Yoneda, Yasuhiro; Moriwake, Hiroki; Konishi, Ayako; Akishige, Yukikuni

    2018-02-01

    Uniaxial ferroelectric BaT i2O5 with a Curie temperature TC of 743 K was investigated to clarify its paraelectric-ferroelectric phase-transition behavior. The mechanism is discussed on the basis of the structure from short to long ranges determined by synchrotron x-ray diffraction and the lattice dynamics probed by Raman spectroscopy. BaT i2O5 is regarded as a homogeneous system, and the lattice dynamics can be interpreted by the selection rules and tensor properties of the homogeneous structure. Angle-resolved polarized Raman spectroscopy clearly shows that an A -mode-type overdamped phonon plays the key role in the phase transition. Using a combination of experimental results and first-principles calculations, we explain the phase transition as follows: In one of three Ti O6 octahedral units, Ti vibrates along the b axis opposite an oxygen octahedral unit with large damping in the paraelectric phase, whereas this vibration is frozen in the ferroelectric phase, leading to a change in the space group from nonpolar C 2 /m to polar C 2 .

  16. Crystallization Mechanism and Phase Transition Properties of W-doped VO2 Synthesized by Hydrothermal Method

    Directory of Open Access Journals (Sweden)

    LI Yao

    2017-11-01

    Full Text Available VO2 sol was firstly prepared using vanadyl sulfate as a vanadium source by precipitation-peptization method. Then tungsten(W doping vanadium dioxide(W-VO2 was prepared by hydrothermal crystallization of prepared sol with the presence of ammonium metatungstate. The morphologies, crystal structure of the as-prepared samples and phase transition properties were studied by X-ray diffraction(XRD, field emission scanning electron microscope(FESEMand differential scanning calorimetry(DSC analysis. The results indicate that rod-like W-VO2(B crystal with length of 1-2μm and radius of 100-200nm is firstly formed during hydrothermal treatment for 4-48h at 280℃, then the rod-like crystal dissolves gradually and sheet-like or snowflake-like crystal is formed with the phase transition from W-VO2(B to W-VO2(M and eventually, the W-VO2(M crystals can further grow up while the W-VO2(B gradually dissolves; the phase transition temperature of VO2 decreases with the increase in W doping content, and the phase transition temperature of W-VO2(M reduces to about 28℃ when the nominal dopant concentration is 6.0%(atom fraction.The "nucleation-growth-transformation-ripening" mechanism is proposed as the formation mechanism based on the hydrothermal crystallization and morphological evolution process of W-VO2(M.

  17. High temperature phase transition of Tm2Ti2O7

    International Nuclear Information System (INIS)

    Shlyakhtina, A.V.; Shcherbakova, L.G.; Knot'ko, A.V.; Larina, L.L.; Borichev, S.A.

    2004-01-01

    A high temperature phase transition type order-disorder is investigated in Tm 2 Ti 2 O 7 at t>1600 Deg C. It is shown that this transformation is irreversible. Ion conductivity of synthesized at 1670 Deg C nanocrystalline Tm 2 Ti 2 O 7 constitutes 2x10 -3 S/cm at 740 Deg C and remains constant after heat treatment at 860 Deg C for 240 h in the air. It is revealed that the conductivity of specimens (grain size of 20-30 nm) on the basis of Tm 2 Ti 2 O 7 high temperature modification with a structure of disordered pyrochlore is independent of grain size [ru

  18. Improvement Shelf-Life Extension of Apple by Pre storage Thermal Treatment, CaCl2 and Gamma Irradiation

    International Nuclear Information System (INIS)

    Salem, E.A.; Moussa, Z.

    2014-01-01

    This study was conducted to evaluate the efficiency of physical and chemical methods to extend the shelf life of apple fruits by control the blue mold disease causing by Penicillium expansum. Apple fruits are subjected to different temperatures between 38, and 50 degree C for 24 hr. and stored at 0 degree C for 4 months. Increasing in temperature caused decreasing in firmness and blue mold incidence percentage (%) caused by P. expansum. At 50 degree C the treated apple fruits gave sharp softness and inhibition of blue mold incidence (%) caused by P. expansum exposing for 4 days and cold storage at 0 degree C for 4 months and 5 days at 20 degree C. Dipping apple fruits in CaCl 2 at 2% and 4% decreased blue mold incidence (%) caused by P. expansum and increased apple fruits firmness at 2 and 4 months storage periods. Also, CaCl 2 treatments gave insignificant change in total soluble solid (TSS%) and in titratable acidity (TA%) of apple fruits. Gamma irradiation doses above 1 kGy significantly decreased firmness of apple fruits with the decrement being higher at higher doses.

  19. The effectiveness of organic PCM based on lauric acid from coconut oil and inorganic PCM based on salt hydrate CaCl2.6H2o as latent heat energy storage system in Indonesia

    Science.gov (United States)

    U, Sri Rahayu A.; Putri, Widya A.; Sutjahja, I. M.; Kurnia, D.; Wonorahardjo, S.

    2016-08-01

    A latent heat energy storage system utilizing phase change materials (PCM) is an alternative strategy to reduce the use of Air Conditioning (AC) system in big cities in Indonesia in order for energy conservation in the future. In this research we used two kinds of materials, namely organic PCM based on lauric acid from coconut oil (CO) and inorganic PCM based on salt hydrate CaCl2.6H2O, because they have thermophysical parameters suitable for human's thermal comfort application in the building. The CO which contained more than 50% lauric acid has the melting temperature (Tm ) of about 26 °C and heat entalphy (ΔH) around 103 kJ/kg, while CaCl2.6H2O has the melting point of 29 °C and heat entalphy of 190 kJ/kg. In this paper we report the effectiveness of those two kinds of PCM in reducing the air temperature as one of some criteria for human's thermal comfort. The experiments were performed in a close and adiabatic room and the time-temperature measurements were done automatically using Arduino microcontroller and LM35 temperature sensor connected to the PC.

  20. Direct view at colossal permittivity in donor-acceptor (Nb, In) co-doped rutile TiO2

    International Nuclear Information System (INIS)

    Mandal, Suman; Pal, Somnath; Hazarika, Abhijit; Kundu, Asish K.; Menon, Krishnakumar S. R.; Rioult, Maxime; Belkhou, Rachid

    2016-01-01

    Topical observations of colossal permittivity (CP) with low dielectric loss in donor-acceptor cations co-doped rutile TiO 2 have opened up several possibilities in microelectronics and energy-storage devices. Yet, the precise origin of the CP behavior, knowledge of which is essential to empower the device integration suitably, is highly disputed in the literature. From spectromicroscopic approach besides dielectric measurements, we explore that microscopic electronic inhomogeneities along with the nano-scale phase boundaries and the low temperature polaronic relaxation are mostly responsible for such a dielectric behavior, rather than electron-pinned defect-dipoles/grain-boundary effects as usually proposed. Donor-acceptor co-doping results in a controlled carrier-hopping inevitably influencing the dielectric loss while invariably upholding the CP value.

  1. First order electroweak phase transition

    International Nuclear Information System (INIS)

    Buchmueller, W.; Fodor, Z.

    1993-01-01

    In this work, the authors have studied the phase transition in the SU(2)gauge theory at finite temperature. The authors' improved perturbative approach does not suffer from the infrared problems appearing in the ordinary loop expansion. The authors have calculated the effective potential up to cubic terms in the couplings. The higher order terms suggest that the method is reliable for Higgs masses smaller than 80 GeV. The authors have obtained a non-vanishing magnetic mass which further weakens the transitions. By use of Langer's theory of metastability, the authors have calculated the nucleation rate for critical bubbles and have discussed some cosmological consequences. For m H <80 GeV the phase transition is first order and proceeds via bubble nucleation and growth. The thin wall approximation is only marginally applicable. Since the phase transition is quite weak SM baryogenesis is unlikely. 8 refs., 5 figs

  2. Thermodynamics of phase transitions

    International Nuclear Information System (INIS)

    Cofta, H.

    1972-01-01

    The phenomenology of the phase transitions has been considered. The definitions of thermodynamic functions and parameters, as well as those of the phase transitions, are given and some of the relations between those quantities are discussed. The phase transitions classification proposed by Ehrenfest has been described. The most important features of phase transitions are discussed using the selected physical examples including the critical behaviour of ferromagnetic materials at the Curie temperature and antiferromagnetic materials at the Neel temperature. Some aspects of the Ehrenfest's equations, that have been derived, for the interfacial lines and surfaces are considered as well as the role the notion of interfaces. (S.B.)

  3. Lattice vibrations and cubic to tetragonal phase transition in ZrO2

    International Nuclear Information System (INIS)

    Negita, K.

    1989-01-01

    On the basis of analyses of phonon modes in ZrO 2 , it is suggested that condensation of a phonon X 2 - at the cubic Brillouin zone boundary X point, (0, 0, 2 π/a), is associated with the cubic to tetragonal phase transition in ZrO 2 . Free energy consideration shows that spontaneous volume and shear strains, e Alg = (e 1 +e 2 +e 3 ) and e Eg = (2e 3 - e 1 - e 2 )/ Λ3, are induced in the tetragonal phase as a result of indirect couplings of the X 2 - mode to homogeneous elastic strains; the tetragonal phase is improper ferroelastic

  4. Phase transitions and molecular motions in [Ni(ND3)6](ClO4)2

    International Nuclear Information System (INIS)

    Migdal-Mikuli, Anna; Mikuli, Edward; Gorska, Natalia; Kowalska, Aneta; Ulanski, Jacek

    2004-01-01

    [Ni(ND 3 ) 6 ](ClO 4 ) 2 has three solid phases between 100 and 300 K. The phase transitions temperatures at heating (T C1 h =164.1 K and T C2 h =145.1 K) are shifted, as compared to the non-deuterated compound, towards the lower temperature of ca. 8 and 5 K, respectively. The ClO 4 - anions perform fast, picosecond, isotropic reorientation with the activation energy of 6.6 kJ mol -1 , which abruptly slow down at T C1 c phase transition, during sample cooling. The ND 3 ligands perform fast uniaxial reorientation around the Ni-N bond in all three detected phases, with the effective activation energy of 2.9 kJ mol -1 . The reorientational motion of ND 3 is only slightly distorted at the T C1 phase transition due to the dynamical orientational order-disorder process of anions. The low value of the activation energy for the ND 3 reorientation suggests that this reorientation undergoes the translation-rotation coupling, which makes the barrier to the rotation of the ammonia ligands not constant but fluctuating. The phase polymorphism and the dynamics of the molecular reorientations of the title compound are similar but not quite identical with these of the [Ni(NH 3 ) 6 ](ClO 4 ) 2

  5. Phase transitions during formation of Ag nanoparticles on In{sub 2}S{sub 3} precursor layers

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yang, E-mail: yang.liu@helmholtz-berlin.de; Fu, Yanpeng; Dittrich, Thomas; Sáez-Araoz, Rodrigo; Schmid, Martina; Hinrichs, Volker; Lux-Steiner, Martha Ch.; Fischer, Christian-Herbert

    2015-09-01

    Phase transitions have been investigated for silver deposition onto In{sub 2}S{sub 3} precursor layers by spray chemical vapor deposition from a trimethylphosphine (hexafluoroacetylacetonato) silver (Ag(hfacac)(PMe{sub 3})) solution. The formation of Ag nanoparticles (Ag NPs) on top of the semiconductor layer set on concomitant with the formation of AgIn{sub 5}S{sub 8}. The increase of the diameter of Ag NPs was accompanied by the evolution of orthorhombic AgInS{sub 2}. The formation of Ag{sub 2}S at the interface between Ag NPs and the semiconductor layer was observed. Surface photovoltage spectroscopy indicated charge separation and electronic transitions in the ranges of corresponding band gaps. The phase transition approach is aimed to be applied for the formation of plasmonic nanostructures on top of extremely thin semiconducting layers. - Highlights: • Silver nanoparticles were deposited onto In{sub 2}S{sub 3} precursor layer by spray pyrolysis. • The silver nanoparticle size and density could be controlled by deposition time. • Phase transitions during deposition and material properties were investigated. • The layers still show semiconducting properties after phase transitions. • Plasmonic absorption enhancement has been demonstrated.

  6. Dielectric Study of the Phase Transitions in [P(CH3)4]2CuY4 (Y = Cl, Br)

    Science.gov (United States)

    Gesi, Kazuo

    2002-05-01

    Phase transitions in [P(CH3)4]2CuY4 (Y = Cl, Br) have been studied by dielectric measurements. In [P(CH3)4]2CuCl4, a slight break and a discontinuous jump on the dielectric constant vs. temperature curve are seen at the normal-incommensurate and the incommensurate-commensurate phase transitions, respectively. A small peak of dielectric constant along the b-direction exists just above the incommensurate-to-commensurate transition temperature. The anisotropic dielectric anomalies of [P(CH3)4]2CuBr4 at phase transitions were measured along the three crystallographic axes. The pressure-temperature phase diagram of [P(CH3)4]2CuCl4 was determined. The initial pressure coefficients of the normal-to-incommensurate and the incommensurate-to-commensurate transition temperatures are 0.19 K/MPa and 0.27 K/MPa, respectively. The incommensurate phase in [P(CH3)4]2CuCl4 disappears at a triple point which exists at 335 MPa and 443 K. The stability and the pressure effects of the incommensurate phases are much different among the four [Z(CH3)4]2CuY4 crystals (Z = N, P; Y = Cl, Br).

  7. The mantle source of island arc magmatism during early subduction: Evidence from Hf isotopes in rutile from the Jijal Complex (Kohistan arc, Pakistan)

    Science.gov (United States)

    Ewing, Tanya A.; Müntener, Othmar

    2018-05-01

    The Cretaceous-Paleogene Kohistan arc complex, northern Pakistan, is renowned as one of the most complete sections through a preserved paleo-island arc. The Jijal Complex represents a fragment of the plutonic roots of the Kohistan arc, formed during its early intraoceanic history. We present the first Hf isotope determinations for the Jijal Complex, made on rutile from garnet gabbros. These lithologies are zircon-free, but contain rutile that formed as an early phase. Recent developments in analytical capabilities coupled with a careful analytical and data reduction protocol allow the accurate determination of Hf isotope composition for rutile with <30 ppm Hf for the first time. Rutile from the analysed samples contains 5-35 ppm Hf, with sample averages of 13-17 ppm. Rutile from five samples from the Jijal Complex mafic section, sampling 2 km of former crustal thickness, gave indistinguishable Hf isotope compositions with εHf(i) ranging from 11.4 ± 3.2 to 20.1 ± 5.7. These values are within error of or only slightly more enriched than modern depleted mantle. The analysed samples record variable degrees of interaction with late-stage melt segregations, which produced symplectitic overprints on the main mineral assemblage as well as pegmatitic segregations of hydrous minerals. The indistinguishable εHf(i) across this range of lithologies demonstrates the robust preservation of the Hf isotope composition of rutile. The Hf isotope data, combined with previously published Nd isotope data for the Jijal Complex garnet gabbros, favour derivation from an inherently enriched, Indian Ocean type mantle. This implies a smaller contribution from subducted sediments than if the source was a normal (Pacific-type) depleted mantle. The Jijal Complex thus had only a limited recycled continental crustal component in its source, and represents a largely juvenile addition of new continental crust during the early phases of intraoceanic magmatism. The ability to determine the Hf

  8. The effect of doping titanium dioxide nanoparticles on phase transformation, photocatalytic activity and anti-bacterial properties

    Science.gov (United States)

    Buzby, Scott Edward

    Nanosized titanium dioxide has a variety of important applications in everyday life including a photocatalyst for pollution remediation, photovoltaic devices, sunscreen, etc. This study focuses on the various properties of titanium dioxide nanoparticles doped with various cation and anion species. Samples were produced by various methods including metalorganic chemical vapor deposition (MOCVD), plasma assisted metalorganic chemical vapor deposition (PA-MOCVD) and sol-gel. Numerous techniques such as X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), electron microscopy both scanning (SEM) and transmission (TEM) were used for physical characterization. Photocatalytic properties were determined by the oxidation of methylene blue dye and 2-chlorophenol in water as well as gaseous formic acid with results analyzed by high performance liquid chromatography (HPLC), Fourier transform infrared spectroscopy (FTIR) and ultra violet - visible spectroscopy (UV-VIS). For the purpose of enhancement of the photocatalytic activity of titanium dioxide nanoparticles, the effect of anion doping and the anatase-rutile phase ratio were studied. Although anatase, rutile and mixed crystallite phases all show some degree of activity in photocatalytic reactions, these results show that anatase is better suited for the degradation of organic compounds in an aqueous medium any advantage in photocatalytic activity gained through the enhancement in optical response from the smaller band gap by addition of rutile was overcome by the negatives associated with the rutile phase. Furthermore substitutional nitrogen doping showed significant improvement in UV photocatalysis as well as allowing for visible light activation of the catalyst. Further studies on the phase transitions in titanium dioxide nanoparticles were carried out by synthesizing various cation doped samples by sol-gel. Analysis of the phases by XRD showed an inverse relationship between dopant size and rutile percentage

  9. Staphylococcus aureus Lpl Lipoproteins Delay G2/M Phase Transition in HeLa Cells.

    Science.gov (United States)

    Nguyen, Minh-Thu; Deplanche, Martine; Nega, Mulugeta; Le Loir, Yves; Peisl, Loulou; Götz, Friedrich; Berkova, Nadia

    2016-01-01

    The cell cycle is an ordered set of events, leading to cell growth and division into two daughter cells. The eukaryotic cell cycle consists of interphase (G 1 , S, and G 2 phases), followed by the mitotic phase and G 0 phase. Many bacterial pathogens secrete cyclomodulins that interfere with the host cell cycle. In Staphylococcus aureus four cyclomodulins have been described so far that all represent toxins and are secreted into the culture supernatant. Here we show that the membrane-anchored lipoprotein-like proteins (Lpl), encoded on a genomic island called νSaα, interact with the cell cycle of HeLa cells. By comparing wild type and lpl deletion mutant it turned out that the lpl cluster is causative for the G2/M phase transition delay and also contributes to increased invasion frequency. The lipoprotein Lpl1, a representative of the lpl cluster, also caused G2/M phase transition delay. Interestingly, the lipid modification, which is essential for TLR2 signaling and activation of the immune system, is not necessary for cyclomodulin activity. Unlike the other staphylococcal cyclomodulins Lpl1 shows no cytotoxicity even at high concentrations. As all Lpl proteins are highly conserved there might be a common function that is accentuated by their multiplicity in a tandem gene cluster. The cell surface localized Lpls' suggests a correlation between G2/M phase transition delay and host cell invasion.

  10. Phase transitions modern applications

    CERN Document Server

    Gitterman, Moshe

    2014-01-01

    This book provides a comprehensive review of the theory of phase transitions and its modern applications, based on the five pillars of the modern theory of phase transitions i.e. the Ising model, mean field, scaling, renormalization group and universality. This expanded second edition includes, along with a description of vortices and high temperature superconductivity, a discussion of phase transitions in chemical reaction and moving systems. The book covers a close connection between phase transitions and small world phenomena as well as scale-free systems such as the stock market and the Internet. Readership: Scientists working in different fields of physics, chemistry, biology and economics as well as teaching material for undergraduate and graduate courses.

  11. Characteristics of the Current-Controlled Phase Transition of VO2 Microwires for Hybrid Optoelectronic Devices

    Directory of Open Access Journals (Sweden)

    Arash Joushaghani

    2015-08-01

    Full Text Available The optical and electrical characteristics of the insulator-metal phase transition of vanadium dioxide (VO2 enable the realization of power-efficient, miniaturized hybrid optoelectronic devices. This work studies the current-controlled, two-step insulator-metal phase transition of VO2 in varying microwire geometries. Geometry-dependent scaling trends extracted from current-voltage measurements show that the first step induced by carrier injection is delocalized over the microwire, while the second, thermally-induced step is localized to a filament about 1 to 2 μm wide for 100 nm-thick sputtered VO2 films on SiO2. These effects are confirmed by direct infrared imaging, which also measures the change in optical absorption in the two steps. The difference between the threshold currents of the two steps increases as the microwires are narrowed. Micron- and sub-micron-wide VO2 structures can be used to separate the two phase transition steps in photonic and electronic devices.

  12. Crystal structure and phase transitions in perovskite-like C(NH2)3SnCl3

    International Nuclear Information System (INIS)

    Szafranski, Marek; Stahl, Kenny

    2007-01-01

    X-ray single-crystal diffraction, high-temperature powder diffraction and differential thermal analysis at ambient and high pressure have been employed to study the crystal structure and phase transitions of guanidinium trichlorostannate, C(NH 2 ) 3 SnCl 3 . At 295 K the crystal structure is orthorhombic, space group Pbca, Z=8, a=7.7506(2) A, b=12.0958(4) A and c=17.8049(6) A, solved from single-crystal data. It is perovskite-like with distorted corner-linked SnCl 6 octahedra and with ordered guanidinium cations in the distorted cuboctahedral voids. At 400 K the structure shows a first-order order-disorder phase transition. The space group is changed to Pnma with Z=4, a=12.1552(2) A, b=8.8590(2) A and c=8.0175(1) A, solved from powder diffraction data and showing disordering of the guanidinium cations. At 419 K, the structure shows yet another first-order order-disorder transformation with disordering of the SnCl 3 - part. The space group symmetry is maintained as Pnma, with a=12.1786(2) A, b=8.8642(2) A and c=8.0821(2) A. The thermodynamic parameters of these transitions and the p-T phase diagram have been determined and described. - Graphical abstract: The perovskite-like crystals of C(NH 2 ) 3 SnCl 3 undergo two successive first-order phase transitions at 400 and 419 K, both accompanied by an essential order-disorder contribution. The p-T phase diagram exhibits a singular point at 219 MPa and 443 K

  13. Investigation on a two-stage solar liquid-desiccant (LiBr) dehumidification system assisted by CaCl2 solution

    International Nuclear Information System (INIS)

    Xiong, Z.Q.; Dai, Y.J.; Wang, R.Z.

    2009-01-01

    A two-stage solar powered liquid-desiccant dehumidification system, for which two kinds of desiccant solution (lithium chloride and calcium bromide) are fed to the two dehumidification stages separately, has been studied. In the studied system air moisture (latent) load is separately removed by a pre-dehumidifier using cheap calcium chloride (CaCl 2 ) and a main dehumidifier using stable lithium bromide (LiBr). Side-effect of mixing heat rejected during dehumidification process is considerably alleviated by an indirect evaporative cooling unit added between the two dehumidification stages. The feasibility of high-desiccant concentration difference achieved by reusing desiccant solution to dehumidify air and regenerating desiccant repeatedly is analyzed. By increasing desiccant concentration difference, desiccant storage capacity is effectively explored. It is found that the pre-dehumidification effect of CaCl 2 solution is significant in high ambient humidity condition. Also seen is that the desiccant investment can be decreased by 53%, though the cost of equipments is somewhat increased, and the Tcop and COP of the proposed system can reach 0.97 and 2.13, respectively

  14. Dimension changing phase transitions in instanton crystals

    International Nuclear Information System (INIS)

    Kaplunovsky, Vadim; Sonnenschein, Jacob

    2014-01-01

    We investigate lattices of instantons and the dimension-changing transitions between them. Our ultimate goal is the 3D→4D transition, which is holographically dual to the phase transition between the baryonic and the quarkyonic phases of cold nuclear matter. However, in this paper (just as in http://dx.doi.org/10.1007/JHEP11(2012)047) we focus on lower dimensions — the 1D lattice of instantons in a harmonic potential V∝M 2 2 x 2 2 +M 3 2 x 2 2 +M 4 2 x 4 2 , and the zigzag-shaped lattice as a first stage of the 1D→2D transition. We prove that in the low- and moderate-density regimes, interactions between the instantons are dominated by two-body forces. This drastically simplifies finding the ground state of the instantons’ orientations, so we made a numeric scan of the whole orientation space instead of assuming any particular ansatz. We find that depending on the M 2 /M 3 /M 4 ratios, the ground state of instanton orientations can follow a wide variety of patterns. For the straight 1D lattices, we found orientations periodically running over elements of a ℤ 2 , Klein, prismatic, or dihedral subgroup of the SU(2)/ℤ 2 , as well as irrational but link-periodic patterns. For the zigzag-shaped lattices, we detected 4 distinct orientation phases — the anti-ferromagnet, another abelian phase, and two non-abelian phases. Allowing the zigzag amplitude to vary as a function of increasing compression force, we obtained the phase diagrams for the straight and zigzag-shaped lattices in the (force,M 3 /M 4 ), (chemical potential,M 3 /M 4 ), and (density,M 3 /M 4 ) planes. Some of the transitions between these phases are second-order while others are first-order. Our techniques can be applied to other types of non-abelian crystals

  15. Possibilities for rutile extraction from Norwegian eclogite by flotation

    OpenAIRE

    Gaydardzhiev, Stoyan; Sandvik, Knut

    1993-01-01

    Preliminary flotations tests towards rutile extraction from Norwegian eclogites (Verving deposit) have been carried out. Various sulfonate type flotation reagents (produced by Hoechts) have been tested. Selectivity between rutile/pyroxene has been targeted. Rutile separation from pyrite and garnet has been further identified as principal problem.

  16. TiO{sub 2} nanoparticles obtained by laser ablation in water: Influence of pulse energy and duration on the crystalline phase

    Energy Technology Data Exchange (ETDEWEB)

    Giorgetti, E., E-mail: emilia.giorgetti@fi.isc.cnr.it [Istituto dei Sistemi Complessi (ISC) CNR, Via Madonna del Piano 10, 50019 Sesto Fiorentino (Italy); Muniz Miranda, M.; Caporali, S. [Dipartimento di Chimica “Ugo Schiff”, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino (Italy); Canton, P. [Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari, Via Torino, 30170 Venezia-Mestre (Italy); Marsili, P. [Istituto dei Sistemi Complessi (ISC) CNR, Via Madonna del Piano 10, 50019 Sesto Fiorentino (Italy); Dipartimento di Fisica, Università di Pisa, Largo Bruno Pontecorvo 3, 56127 Pisa (Italy); Vergari, C.; Giammanco, F. [Dipartimento di Fisica, Università di Pisa, Largo Bruno Pontecorvo 3, 56127 Pisa (Italy)

    2015-09-15

    Highlights: • Laser ablation of Ti in water at 1064 nm and comparison of ns and ps temporal regimes. • Structural and spectroscopic characterization of the colloids: TiO{sub 2} is the predominant phase. • Determination of an energy window where ps ablation produces more anatase than rutile. • Modelling of the experimental dependence of anatase/rutile yield on pulse length and energy. - Abstract: We fabricated Ti oxide nanoparticles by laser ablation of a Ti target in doubly deionized water with ps or ns pulses at a laser wavelength of 1064 nm. Electron microscopy, Raman, X-ray diffraction and X-ray photoelectron spectroscopy showed that, while with ns pulses the dominant oxide phase is rutile, with ps pulses anatase is the most abundant form in an intermediate energy window centered around 25 mJ per pulse. This experimental behavior can be described by a theoretical model which calculates the pressure and temperature evolution of the ablated material and, from this, the rutile and anatase yield.

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

    International Nuclear Information System (INIS)

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

    2001-01-01

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

  18. Facile synthesis of hierarchical nanostructured rutile titania for lithium-ion battery

    International Nuclear Information System (INIS)

    Fei Hailong; Wei Mingdeng

    2011-01-01

    Highlights: → Rutile TiO 2 sub-microflowers and sub-microspheres with different building blocks as anode materials of lithium-ion battery. → Controllable morphologies with oxalic acid by the hydrothermal technique. → Sub-microflower and sub-microspheres constructed by well organized nanorods exhibited high capacity and good cycle stability. → Small size building blocks nanorods enhance the transfer rate of Li-ion. - Abstract: A facile hydrothermal method is developed to prepare rutile titania sub-microflowers consisting of nanorods with oxalic acid and TiOSO 4 as reagents. The diameter of sub-microflowers and nanorods is found to be ca. 800 and 40 nm, respectively. Also, the shape and size of building blocks in rutile titania sub-microflowers can be considerably controlled via adjusting the reaction time and reactant amounts. Rutile titania sub-microflowers composed of nanorods display higher discharge capacity and better rate cycle stability than other rutile titania nanostructures as lithium-ion battery anode material due to enhancing the Li-ion transfer rate for small size building blocks.

  19. A series of three-dimensional lanthanide coordination polymers with rutile and unprecedented rutile-related topologies.

    Science.gov (United States)

    Qin, Chao; Wang, Xin-Long; Wang, En-Bo; Su, Zhong-Min

    2005-10-03

    The complexes of formulas Ln(pydc)(Hpydc) (Ln = Sm (1), Eu (2), Gd (3); H2pydc = pyridine-2,5-dicarboxylic acid) and Ln(pydc)(bc)(H2O) (Ln = Sm (4), Gd (5); Hbc = benzenecarboxylic acid) have been synthesized under hydrothermal conditions and characterized by elemental analysis, IR, TG analysis, and single-crystal X-ray diffraction. Compounds 1-3 are isomorphous and crystallize in the orthorhombic system, space group Pbcn. Their final three-dimensional racemic frameworks can be considered as being constructed by helix-linked scalelike sheets. Compounds 4 and 5 are isostructural and crystallize in the monoclinic system, space group P2(1)/c. pydc ligands bridge dinuclear lanthanide centers to form the three-dimensional frameworks featuring hexagonal channels along the a-axis that are occupied by one-end-coordinated bc ligands. From the topological point of view, the five three-dimensional nets are binodal with six- and three-connected nodes, the former of which exhibit a rutile-related (4.6(2))(2)(4(2).6(9).8(4)) topology that is unprecedented within coordination frames, and the latter two species display a distorted rutile (4.6(2))(2)(4(2).6(10).8(3)) topology. Furthermore, the luminescent properties of 2 were studied.

  20. Effect of fluctuations on electron and phonon processes and thermodynamic parameters of Ag2Te and Ag2Se in the region of phase transition

    International Nuclear Information System (INIS)

    Aliev, S. A.; Aliev, F. F.

    2008-01-01

    Temperature dependences of electrical conductivity σ, thermoelectric power α, results of differential thermal analysis ΔT y , thermal conductivity χ, temperature conductivity κ, and heat capacity C p were studied in Ag 2 Te and Ag 2 Se semiconductors in the region of the phase transition. Two extrema are observed in the temperature dependence χ(T): a maximum in the region of the α' → β' transition and a minimum in the region of the β' → β transition; these extrema are caused by the similar dependence C p (T). It is shown that the α → α' and β' → β transitions are displacement transitions, while the α' → β' transition is of reconstruction type. It is established that the disorder parameter η in silver chalcogenides is highly smeared in the region of the phase transition; therefore, disordering of phases at the point of the phase transition is incomplete: 73, 62, and 48% in Ag 2 Te, Ag 2 Se, and Ag 2 S, respectively. The minimum volumes V ph for new phases are calculated; it is shown that the value of V ph in displacement transitions is larger than in the reconstruction-type transitions

  1. Renormalization group approach to QCD phase transitions

    International Nuclear Information System (INIS)

    Midorikawa, S.; Yoshimoto, S.; So, H.

    1987-01-01

    Effective scalar theories for QCD are proposed to investigate the deconfining and chiral phase transitions. The orders of the phase transitions are determined by infrared stabilities of the fixed points. It is found that the transitions in SU(3) gauge theories are of 1st order for any number of massless flavors. The cases of SU(2) and SU(4) gauge theories are also discussed. (orig.)

  2. The MSSM Electroweak Phase Transition on the Lattice

    CERN Document Server

    Laine, Mikko

    1998-01-01

    We study the MSSM finite temperature electroweak phase transition with lattice Monte Carlo simulations, for a large Higgs mass (m_H ~ 95 GeV) and light stop masses (m_tR ~ 150...160 GeV). We employ a 3d effective field theory approach, where the degrees of freedom appearing in the action are the SU(2) and SU(3) gauge fields, the weakly interacting Higgs doublet, and the strongly interacting stop triplet. We determine the phase diagram, the critical temperatures, the scalar field expectation values, the latent heat, the interface tension and the correlation lengths at the phase transition points. Extrapolating the results to the infinite volume and continuum limits, we find that the transition is stronger than indicated by 2-loop perturbation theory, guaranteeing that the MSSM phase transition is strong enough for baryogenesis in this regime. We also study the possibility of a two-stage phase transition, in which the stop field gets an expectation value in an intermediate phase. We find that a two-stage transi...

  3. Li-ion batteries: Phase transition

    International Nuclear Information System (INIS)

    Hou Peiyu; Zhang Yantao; Zhang Lianqi; Chu Geng; Gao Jian

    2016-01-01

    Progress in the research on phase transitions during Li + extraction/insertion processes in typical battery materials is summarized as examples to illustrate the significance of understanding phase transition phenomena in Li-ion batteries. Physical phenomena such as phase transitions (and resultant phase diagrams) are often observed in Li-ion battery research and already play an important role in promoting Li-ion battery technology. For example, the phase transitions during Li + insertion/extraction are highly relevant to the thermodynamics and kinetics of Li-ion batteries, and even physical characteristics such as specific energy, power density, volume variation, and safety-related properties. (topical review)

  4. Comparison of cation adsorption by isostructural rutile and cassiterite.

    Science.gov (United States)

    Machesky, Michael; Wesolowski, David; Rosenqvist, Jörgen; Předota, Milan; Vlcek, Lukas; Ridley, Moira; Kohli, Vaibhav; Zhang, Zhan; Fenter, Paul; Cummings, Peter; Lvov, Serguei; Fedkin, Mark; Rodriguez-Santiago, Victor; Kubicki, James; Bandura, Andrei

    2011-04-19

    Macroscopic net proton charging curves for powdered rutile and cassiterite specimens with the (110) crystal face predominant, as a function of pH in RbCl and NaCl solutions, trace SrCl(2) in NaCl, and trace ZnCl(2) in NaCl and Na Triflate solutions, are compared to corresponding molecular-level information obtained from static DFT optimizations and classical MD simulations, as well as synchrotron X-ray methods. The similarities and differences in the macroscopic charging behavior of rutile and cassiterite largely reflect the cation binding modes observed at the molecular level. Cation adsorption is primarily inner-sphere on both isostructural (110) surfaces, despite predictions that outer-sphere binding should predominate on low bulk dielectric constant oxides such as cassiterite (ε(bulk) ≈ 11). Inner-sphere adsorption is also significant for Rb(+) and Na(+) on neutral surfaces, whereas Cl(-) binding is predominately outer-sphere. As negative surface charge increases, relatively more Rb(+), Na(+), and especially Sr(2+) are bound in highly desolvated tetradentate fashion on the rutile (110) surface, largely accounting for enhanced negative charge development relative to cassiterite. Charging curves in the presence of Zn(2+) are very steep but similar for both oxides, reflective of Zn(2+) hydrolysis (and accompanying proton release) during the adsorption process, and the similar binding modes for ZnOH(+) on both surfaces. These results suggest that differences in cation adsorption between high and low bulk dielectric constant oxides are more subtly related to the relative degree of cation desolvation accompanying inner-sphere binding (i.e., more tetradentate binding on rutile), rather than distinct inner- and outer-sphere adsorption modes. Cation desolvation may be favored at the rutile (110) surface in part because inner-sphere water molecules are bound further from and less tightly than on the cassiterite (110) surface. Hence, their removal upon inner

  5. DFT+U study of defects in bulk rutile TiO2

    DEFF Research Database (Denmark)

    Stausholm-Møller, Jess; Kristoffersen, Henrik Høgh; Hinnemann, Berit

    2010-01-01

    phase of bulk titanium dioxide. We find that by applying a sufficiently large value for the Hubbard-U parameter of the Ti 3d states, the excess electrons localize spatially at the Ti sites and appear as states in the band gap. At U = 2.5 eV, the position in energy of these gap states are in fair...... is that regardless of which structural defect is the origin of the gap states, at U = 2.5 eV, these states are found to have their mean energies within a few hundredths of an eV from 0.94 eV below the conduction band minimum.......We present a systematic study of electronic gap states in defected titania using our implementation of the Hubbard-U approximation in the grid-based projector-augmented wave density functional theory code, GPAW. The defects considered are Ti interstitials, O vacancies, and H dopants in the rutile...

  6. Construction of hydrophobic wood surfaces by room temperature deposition of rutile (TiO2) nanostructures

    Science.gov (United States)

    Rongbo Zheng; Mandla A. Tshabalala; Qingyu Li; Hongyan Wang

    2015-01-01

    A convenient room temperature approach was developed for growing rutile TiO2 hierarchical structures on the wood surface by direct hydrolysis and crystallization of TiCl3 in saturated NaCl aqueous solution.The morphology and the crystal structure of TiO2 coated on the wood surface were characterized...

  7. Symmetry and Phase Transitions in Nuclei

    International Nuclear Information System (INIS)

    Iachello, F.

    2009-01-01

    Phase transitions in nuclei have received considerable attention in recent years, especially after the discovery that, contrary to expectations, systems at the critical point of a phase transition display a simple structure. In this talk, quantum phase transitions (QPT), i.e. phase transitions that occur as a function of a coupling constant that appears in the quantum Hamiltonian, H, describing the system, will be reviewed and experimental evidence for their occurrence in nuclei will be presented. The phase transitions discussed in the talk will be shape phase transitions. Different shapes have different symmetries, classified by the dynamic symmetries of the Interacting Boson Model, U(5), SU(3) and SO(6). Very recently, the concept of Quantum Phase Transitions has been extended to Excited State Quantum Phase Transitions (ESQPT). This extension will be discussed and some evidence for incipient ESQPT in nuclei will be presented. Systems at the critical point of a phase transition are called 'critical systems'. Approximate analytic formulas for energy spectra and other properties of 'critical nuclei', in particular for nuclei at the critical point of the second order U(5)-SO(6) transition, called E(5), and along the line of first order U(5)-SU(3) transitions, called X(5), will be presented. Experimental evidence for 'critical nuclei' will be also shown. Finally, the microscopic derivation of shape phase transitions in nuclei within the framework of density functional methods will be briefly discussed.(author)

  8. Surface Properties of Titanium dioxide and its Structural Modifications by Reactions with Transition Metals

    Science.gov (United States)

    Halpegamage, Sandamali

    polymorph. So far, a reasonable explanation as to why these differences exist was not reported. In our studies, we used high quality epitaxial rutile and anatase thin films which enabled isolating the surface effects from the bulk effects and show that it is the difference between the charge carrier diffusion lengths that causes this difference in activities. In addition to that, using different surface orientations of rutile-TiO 2, we show that the anisotropic bulk charge carrier mobility may contribute to the orientation dependent photoactivity. Moreover, we show that different surface preparation methods also affect the activity of the sample and vacuum reduction results in an enhanced activity. In an effort to modify the TiO2 surfaces with monolayer/mixed monolayer oxides, we carried out experiments on (011) orientation of single crystal rutile TiO2 with few of the selected transition metal oxides namely Fe, V, Cr and Ni. We found that for specific oxidation conditions a monolayer mixed oxide is formed for all M (M= Fe, V, Cr, Ni), with one common structure with the composition MTi2O5. For small amounts of M the surface segregates into pure TiO2(011)-2x1 and into domains of MTi2O5 indicating that this mixed monolayer oxide is a low energy line phase in a compositional surface phase diagram. The oxygen pressure required for the formation of this unique monolayer structure increases in the order of Venthalpy of formation of oxide for these transition metals. The structure proposed for the stable MTi2O5 mixed monolayer oxide by DFT-based simulations was verified by X-ray photoemission diffraction measurements performed at a synchrotron facility.

  9. Study on MnCl_2/CaCl_2–NH_3 two-stage solid sorption freezing cycle for refrigerated trucks at low engine load in summer

    International Nuclear Information System (INIS)

    Gao, P.; Zhang, X.F.; Wang, L.W.; Wang, R.Z.; Li, D.P.; Liang, Z.W.; Cai, A.F.

    2016-01-01

    Graphical abstract: A MnCl_2/CaCl_2–NH_3 two-stage solid sorption freezing cycle driven by the engine exhaust gas is proposed for refrigerated trucks. - Highlights: • A two-stage adsorption freezing system is designed and constructed for the refrigerated truck. • Composite adsorbents of MnCl_2 and CaCl_2 with the matrix of ENG-TSA are developed. • The average refrigerating capacity of 2.2 kW in the adsorption process is obtained. • The chilled air outlet temperature of the evaporator is controlled at about −5 °C. • The COP is 0.13 when the heating and refrigerating temperatures are 230 °C and −5 °C. - Abstract: A novel MnCl_2/CaCl_2–NH_3 two-stage solid sorption freezing cycle is designed and established for the refrigerated truck with the rated power of 80 kW. The conventional sorption/desorption process and the resorption process are combined in the two-stage cycle. Theoretical analysis shows that such a cycle could adapt to the low heat source temperature and the high cooling temperature of the sorption beds very well, which is quite essential for the truck when the running speed and the load are low in summer. The expanded natural graphite treated with sulfuric acid (ENG-TSA) is chosen as the matrix, and composite adsorbents of MnCl_2/ENG-TSA and CaCl_2/ENG-TSA are developed. The hot air heated by the electric heater is used to simulate the engine exhaust gas to drive the system. When the hot air, the ambient air and the refrigerating temperature are 230 °C, 30 °C and −5 °C, respectively, the average refrigerating capacity is 2.2 kW in the sorption process. Correspondingly, the COP and SCP are 0.13 and 91.7 W/kg, respectively. The average refrigerating capacity of 1.1 kW in one cycle is gotten, which could meet the required refrigerating capacity of the light refrigerated truck at the low engine load engine in summer.

  10. Non-equilibrium phase transitions

    CERN Document Server

    Henkel, Malte; Lübeck, Sven

    2009-01-01

    This book describes two main classes of non-equilibrium phase-transitions: (a) static and dynamics of transitions into an absorbing state, and (b) dynamical scaling in far-from-equilibrium relaxation behaviour and ageing. The first volume begins with an introductory chapter which recalls the main concepts of phase-transitions, set for the convenience of the reader in an equilibrium context. The extension to non-equilibrium systems is made by using directed percolation as the main paradigm of absorbing phase transitions and in view of the richness of the known results an entire chapter is devoted to it, including a discussion of recent experimental results. Scaling theories and a large set of both numerical and analytical methods for the study of non-equilibrium phase transitions are thoroughly discussed. The techniques used for directed percolation are then extended to other universality classes and many important results on model parameters are provided for easy reference.

  11. Direct view at colossal permittivity in donor-acceptor (Nb, In) co-doped rutile TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Mandal, Suman, E-mail: suman.mandal@sscu.iisc.ernet.in; Pal, Somnath; Hazarika, Abhijit [Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012 (India); Kundu, Asish K.; Menon, Krishnakumar S. R. [Surface Physics and Material Science Division, Saha Institute of Nuclear Physics, Kolkata 700064 (India); Rioult, Maxime; Belkhou, Rachid [Synchrotron SOLEIL, L' Orme des Merisiers Saint-Aubin, 91192 Gif-sur-Yvette (France)

    2016-08-29

    Topical observations of colossal permittivity (CP) with low dielectric loss in donor-acceptor cations co-doped rutile TiO{sub 2} have opened up several possibilities in microelectronics and energy-storage devices. Yet, the precise origin of the CP behavior, knowledge of which is essential to empower the device integration suitably, is highly disputed in the literature. From spectromicroscopic approach besides dielectric measurements, we explore that microscopic electronic inhomogeneities along with the nano-scale phase boundaries and the low temperature polaronic relaxation are mostly responsible for such a dielectric behavior, rather than electron-pinned defect-dipoles/grain-boundary effects as usually proposed. Donor-acceptor co-doping results in a controlled carrier-hopping inevitably influencing the dielectric loss while invariably upholding the CP value.

  12. Thermodynamics properties of plutonium in NaCl-KCl and CaCl2 at 1073 K and in liquid gallium

    International Nuclear Information System (INIS)

    Lambertin, D.; Ched'homme, S.; Bourges, G.; Pescayre, L.; Sanchez, S.; Picard, G.

    2004-01-01

    Cadmium and bismuth metal are mostly used as solvent in nuclear pyrochemical processes and especially in actinides/lanthanides separations. Gallium metal has been chosen because no literature values are available with plutonium and its regeneration by refining at low temperature is possible. Electrochemical window of gallium metal and activity coefficient of plutonium in gallium have been determined by using potentiometric method. Secondly, the electrochemical properties of plutonium have been studied in molten equimolar NaCl/KCl and CaCl 2 at 1073 K by cyclic voltammetry. The standard potentials of Pu(III)/Pu redox couple, respectively, -2,54 V and -2,51 V, led to the calculation of the activity coefficients of Pu(III). In CaCl 2 the complexation of Pu(III) ions is lower and the voltage gap between Pu(III)/Pu couple and the solvent limit is higher. The new data on plutonium electrochemistry in molten chlorides and liquid gallium media combined with literature data on lanthanides suggest that gallium can be a good solvent metal for pyro-chemistry separation. (authors)

  13. Phase transition in finite systems

    International Nuclear Information System (INIS)

    Chomaz, Ph.; Duflot, V.; Duflot, V.; Gulminelli, F.

    2000-01-01

    In this paper we present a review of selected aspects of Phase transitions in finite systems applied in particular to the liquid-gas phase transition in nuclei. We show that the problem of the non existence of boundary conditions can be solved by introducing a statistical ensemble with an averaged constrained volume. In such an ensemble the microcanonical heat capacity becomes negative in the transition region. We show that the caloric curve explicitly depends on the considered transformation of the volume with the excitation energy and so does not bear direct informations on the characteristics of the phase transition. Conversely, partial energy fluctuations are demonstrated to be a direct measure of the equation of state. Since the heat capacity has a negative branch in the phase transition region, the presence of abnormally large kinetic energy fluctuations is a signal of the liquid gas phase transition. (author)

  14. Strong first order electroweak phase transition in the CP-conserving 2HDM revisited

    International Nuclear Information System (INIS)

    Basler, P.; Krause, M.; Mühlleitner, M.; Wittbrodt, J.; Wlotzka, A.

    2017-01-01

    The discovery of the Higgs boson by the LHC experiments ATLAS and CMS has marked a milestone for particle physics. Yet, there are still many open questions that cannot be answered within the Standard Model (SM). For example, the generation of the observed matter-antimatter asymmetry in the universe through baryogenesis can only be explained qualitatively in the SM. A simple extension of the SM compatible with the current theoretical and experimental constraints is given by the 2-Higgs-Doublet Model (2HDM) where a second Higgs doublet is added to the Higgs sector. We investigate the possibility of a strong first order electroweak phase transition in the CP-conserving 2HDM type I and type II where either of the CP-even Higgs bosons is identified with the SM-like Higgs boson. The renormalisation that we apply on the loop-corrected Higgs potential allows us to efficiently scan the 2HDM parameter space and simultaneously take into account all relevant theoretical and up-to-date experimental constraints. The 2HDM parameter regions found to be compatible with the applied constraints and a strong electroweak phase transition are analysed systematically. Our results show that there is a strong interplay between the requirement of a strong phase transition and collider phenomenology with testable implications for searches at the LHC.

  15. Strong first order electroweak phase transition in the CP-conserving 2HDM revisited

    Energy Technology Data Exchange (ETDEWEB)

    Basler, P.; Krause, M.; Mühlleitner, M. [Institute for Theoretical Physics, Karlsruhe Institute of Technology,Wolfgang-Gaede-Str. 1, 76131 Karlsruhe (Germany); Wittbrodt, J. [Institute for Theoretical Physics, Karlsruhe Institute of Technology,Wolfgang-Gaede-Str. 1, 76131 Karlsruhe (Germany); Deutsches Elektronen-Synchrotron DESY,Notkestraße 85, D-22607 Hamburg (Germany); Wlotzka, A. [Institute for Theoretical Physics, Karlsruhe Institute of Technology,Wolfgang-Gaede-Str. 1, 76131 Karlsruhe (Germany)

    2017-02-23

    The discovery of the Higgs boson by the LHC experiments ATLAS and CMS has marked a milestone for particle physics. Yet, there are still many open questions that cannot be answered within the Standard Model (SM). For example, the generation of the observed matter-antimatter asymmetry in the universe through baryogenesis can only be explained qualitatively in the SM. A simple extension of the SM compatible with the current theoretical and experimental constraints is given by the 2-Higgs-Doublet Model (2HDM) where a second Higgs doublet is added to the Higgs sector. We investigate the possibility of a strong first order electroweak phase transition in the CP-conserving 2HDM type I and type II where either of the CP-even Higgs bosons is identified with the SM-like Higgs boson. The renormalisation that we apply on the loop-corrected Higgs potential allows us to efficiently scan the 2HDM parameter space and simultaneously take into account all relevant theoretical and up-to-date experimental constraints. The 2HDM parameter regions found to be compatible with the applied constraints and a strong electroweak phase transition are analysed systematically. Our results show that there is a strong interplay between the requirement of a strong phase transition and collider phenomenology with testable implications for searches at the LHC.

  16. Effect of annealing temperature on the anatase and rutile TiO2 nano tubes formation

    International Nuclear Information System (INIS)

    Zainovia Lockman; Kit, C.H.; Srimala Sreekantan

    2009-01-01

    Herein, we report on the optimum condition for TiO 2 titania nano tubes formation and the effect of annealing on the formation of anatse and rutile titania. Anodic oxidation was carried out in two electrodes bath consisting of 5 wt % NH 4 F ions. The anode was a 0.1 mm thick Ti foil and the cathode was Pt electrode. Anodization was conducted at 20 V. The anodised foils were subjected to morphological and structural characterizations. As-anodised foil was found to be amorphous or weakly crystalline. When the oxide was heat treated, x-ray diffraction analysis revealed the presence of (101) anatase at annealing temperature from 400 - 500 degree Celsius. This indicates that the transformation occurs at this range of temperatures. Raman spectroscopy analysis showed the diminishing of anatase peaks for samples annealed at 500 degree Celsius. At above 600 degree Celsius, x-ray diffraction pattern shows a peak belonging to the rutile peak. Transformation from anatase to rutile is thought to occur at about 500 degree Celsius with a more complete transformation at higher temperature. Annealing at higher than 600 degree Celsius induces thickening of the nano tubes wall and at above 700 degree Celsius, the nano tubes structure has completely disappeared. (author)

  17. Ferromagnetic-phase transition in the spinel-type CuCr2Te4

    International Nuclear Information System (INIS)

    Suzuyama, Takeshi; Awaka, Junji; Yamamoto, Hiroki; Ebisu, Shuji; Ito, Masakazu; Suzuki, Takashi; Nakama, Takao; Yagasaki, Katsuma; Nagata, Shoichi

    2006-01-01

    Ferromagnetic-phase transition in spinel-type CuCr 2 Te 4 has been clearly observed. CuCr 2 Te 4 is a telluride-spinel with the lattice constant a=11.134A, which has been synthesized successfully. The heat capacity exhibits a sharp peak due to the ferromagnetic-phase transition with the Curie temperature T C =326K. This value of T C corresponds exactly to that of the negative peak of dM/dT in low field of 1.0Oe. The magnetic susceptibility shows the Curie-Weiss behavior between 380 and 650K with the effective magnetic moment μ eff =4.14μ B /Cr-ion and the Weiss constant θ=+357K. The low temperature magnetization indicates the spin-wave excitations, where the existence of first term of Bloch T 3/2 law and the next T 5/2 term are verified experimentally. This spin-wave excitation is detected up to approximately 250K which is a fairly high temperature

  18. Radiological impact assessment of arc welding supplies rutile

    International Nuclear Information System (INIS)

    Rozas Guinea, S.; Herranz Soler, M.; Perez Marin, C.; Idoeta Hermandorena, R.; Alegria gutierrez, N.; Nunez-Lagos Rogla, R.; Legarda Ibanez, F.

    2013-01-01

    Consumables for welding containing rutile, the coating of the electrode or the filling of tubular thread, are the most widely used and also the most radioactive since the rutile is a mineral containing traces of natural radionuclides, and is therefore considered Normal Occurring Radioactive Material (NORM). As these electrodes and wire are consumed, small particles, aerosols and gases are emitted to the atmosphere of work, and may be inhaled by the welder. Therefore, and also according to the current regulatory framework and work carried out previously by the author on the radiological impact of the process of manufacture and storage of coated rutile electrodes, the objectives are: 1Calcular the internal dose for inhalation during two types of welding, one with electrodes coated and the other with thread. 2 calculate the external dose due to the deposition of particles in the work environment, slag and the immersion of the soldering iron in the cloud of smoke. 3 to assess the radiological impact. (Author)

  19. Calculation of self-absorption coefficients of calcium resonance lines in the case of a CaCl2-water plasma

    International Nuclear Information System (INIS)

    Hannachi, R.; Cressault, Y.; Teulet, Ph.; Gleizes, A.; Lakhdar, Z. Ben

    2008-01-01

    The resonance escape factors for the lines emitted by a neutral calcium atom Ca I at 4226.73 A and of ionic calcium Ca II at 3933.66 A and at 3968.47 A are calculated assuming a Voigt profile and in the case of CaCl 2 -water plasma. The dependence of the escape factor on the optical thickness f 0 from the line center which itself depends on the two main spectral line shape broadening mechanisms (pressure and Doppler effects) are considered. The variation of the resonance escape factors with the temperature, the CaCl 2 molar proportion and the size of the plasma are also investigated. This calculation is useful for the application of Laser-Induced Breakdown Spectroscopy in the quantitative analysis of elemental composition. Its application allows us to reduce the non-linearities in the relation between resonance lines intensities of calcium in our case and its concentration

  20. A resonant ultrasound spectroscopy study of the phase transitions in Na0.75CoO2

    Science.gov (United States)

    Keppens, Veerle; Sergienko, Ivan; Jin, Rongying

    2005-03-01

    The layered transition metal oxides NaxCoO2 have attracted much interest in the past few years. Crystals with the x˜0.75 composition undergo an order-disorder transition near 340 K, a spin-density-wave transition near 22 K and other subtle transitions at intermediate temperatures. These phase transitions, likely related to a rearrangement of the Na atoms among the available sites, have been mapped out using resonant ultrasound spectroscopy. The results are modeled within the Landau theory for second order phase transitions. [Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Dept. of Energy under contract DE-AC05-00OR22725

  1. Conformal invariance at a deconfinement phase transition in (2+1) dimensions

    International Nuclear Information System (INIS)

    Christensen, J.; Damgaard, P.H.

    1990-08-01

    The conformal dimension of the Polyakov line at the deconfinement phase transition of (2+1)-dimensional SU(2) lattice gauge theory is determined numerically using two-dimensional finite size conformal field theory. Excellent agreement with two-dimensional Ising model values is found for both the renormalized coupling on a spatially toroidal geometry and the conformal dimensions on a finite-width strip geometry. (orig.)

  2. High temperature phase transition in SOFC anodes based on Sr2MgMoO6-δ

    International Nuclear Information System (INIS)

    Marrero-Lopez, D.; Pena-Martinez, J.; Ruiz-Morales, J.C.; Martin-Sedeno, M.C.; Nunez, P.

    2009-01-01

    The double perovskite Sr 2 MgMoO 6-δ has been recently reported as an efficient anode material for solid oxide fuel cells (SOFCs). In the present work, this material have been investigated by high temperature X-ray diffraction (XRD), differential scanning calorimetry (DSC) and impedance spectroscopy to further characterise its properties as SOFC anode. DSC and XRD measurements indicate that Sr 2 MgMoO 6-δ exhibits a reversible phase transition around 275 deg. C from triclinic (I1-bar) with an octahedral tilting distortion to cubic (Fm3-barm) without octahedral distortion. This phase transition is continuous with increasing temperature without any sudden cell volume change during the phase transformation. The main effect of the phase transformation is observed in the electrical conductivity with a change in the activation energy at low temperature. La 3+ and Fe-substituted Sr 2 MgMoO 6-δ phases were also investigated, however these materials are unstable under oxidising conditions due to phase segregations above 600 deg. C. - Graphical abstract: The double perovskite Sr 2 MgMoO 6 , recently proposed as an efficient SOFC anode for direct hydrocarbon oxidation, exhibits a reversible structural phase transition from triclinic to cubic at 275 deg. C.

  3. Ferroelastic phase transitions in (NH4)2TaF7

    Science.gov (United States)

    Pogorel'tsev, E. I.; Mel'nikova, S. V.; Kartashev, A. V.; Molokeev, M. S.; Gorev, M. V.; Flerov, I. N.; Laptash, N. M.

    2013-03-01

    The heat capacity, unit cell parameters, permittivity, optical properties, and thermal expansion of the (NH4)2TaF7 compound with a seven-coordinated anion polyhedron have been measured. It has been found that the compound undergoes two successive phase transitions with the symmetry change: tetragonal → ( T 1 = 174 K) orthorhombic → ( T 2 = 156 K) tetragonal. The ferroelastic nature of structural transformations has been established, and their entropy and susceptibility to hydrostatic pressure have been determined.

  4. Polaron-mediated surface reconstruction in the reduced Rutile TiO2 (110) surface

    Science.gov (United States)

    Reticcioli, Michele; Setvin, Martin; Hao, Xianfeng; Diebold, Ulrike; Franchini, Cesare

    The role of polarons is of key importance for the understanding of the fundamental properties and functionalities of TiO2. We use density functional theory with an on-site Coulomb interaction and molecular dynamics to study the formation and dynamics of small polarons in the reduced rutile (110) surface. We show that excess electrons donated by oxygen-vacancies (VO) form mobile small polarons that hop easily in subsurface and surface Ti-sites. The polaron formation becomes more favorable by increasing the VO concentration level (up to 20%) due to the progressively lower energy cost needed to distort the lattice. However, at higher VO concentration the shortening of the averaged polaron-polaron distance leads to an increased Coulomb repulsion among the trapped charges at the Ti-sites, which weakens this trend. This instability is overtaken by means of a structural 1 × 2 surface reconstruction, characterized by a distinctively more favorable polaron distribution. The calculations are validated by a direct comparison with experimental AFM and STM data. Our study identifies a fundamentally novel mechanism to drive surface reconstructions and resolves a long standing issue on the origin of the reconstruction in rutile (110) surface.

  5. Deconfinement phase transition and finite-size scaling in SU(2) lattice gauge theory

    International Nuclear Information System (INIS)

    Mogilevskij, O.A.

    1988-01-01

    Calculation technique for deconfinement phase transition parameters based on application of finite-size scaling theory is suggested. The essence of the technique lies in plotting of universal scaling function on the basis of numerical data obtained at different-size final lattices and discrimination of phase transition parameters for infinite lattice system. Finite-size scaling technique was developed as applied to spin system theory. β critical index for Polyakov loop and SU(2) deconfinement temperature of lattice gauge theory are calculated on the basis of finite-size scaling technique. The obtained value agrees with critical index of magnetization in Ising three-dimensional model

  6. Late-time cosmological phase transitions

    International Nuclear Information System (INIS)

    Schramm, D.N.

    1990-11-01

    It is shown that the potential galaxy formation and large-scale structure problems of objects existing at high redshifts (Z approx-gt 5), structures existing on scales of 100M pc as well as velocity flows on such scales, and minimal microwave anisotropies (ΔT/T) approx-lt 10 -5 can be solved if the seeds needed to generate structure form in a vacuum phase transition after decoupling. It is argued that the basic physics of such a phase transition is no more exotic than that utilized in the more traditional GUT scale phase transitions, and that, just as in the GUT case, significant random gaussian fluctuations and/or topological defects can form. Scale lengths of ∼100M pc for large-scale structure as well as ∼1 M pc for galaxy formation occur naturally. Possible support for new physics that might be associated with such a late-time transition comes from the preliminary results of the SAGE solar neutrino experiment, implying neutrino flavor mixing with values similar to those required for a late-time transition. It is also noted that a see-saw model for the neutrino masses might also imply a tau neutrino mass that is an ideal hot dark matter candidate. However, in general either hot or cold dark matter can be consistent with a late-time transition. 47 refs., 2 figs

  7. Mixed-order phase transition in a colloidal crystal.

    Science.gov (United States)

    Alert, Ricard; Tierno, Pietro; Casademunt, Jaume

    2017-12-05

    Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and nonequilibrium systems, but their experimental observation has remained elusive. Here, we analytically predict and experimentally realize a mixed-order equilibrium phase transition. Specifically, a discontinuous solid-solid transition in a 2D crystal of paramagnetic colloidal particles is induced by a magnetic field [Formula: see text] At the transition field [Formula: see text], the energy landscape of the system becomes completely flat, which causes diverging fluctuations and correlation length [Formula: see text] Mean-field critical exponents are predicted, since the upper critical dimension of the transition is [Formula: see text] Our colloidal system provides an experimental test bed to probe the unconventional properties of mixed-order phase transitions.

  8. How phase composition influences optoelectronic and photocatalytic properties of TiO2

    NARCIS (Netherlands)

    Carneiro, J.T.; Carneiro, Joana T.; Savenije, Tom J.; Moulijn, Jacob A.; Mul, Guido

    2011-01-01

    In the present study the ratio of rutile and anatase phases in sol−gel-synthe-sized TiO2 was varied by calcination at temperatures ranging from 500 to 900 °C. Changes in opto-electronic properties were analyzed by time-resolved microwave conductance measurements (TRMC) and evaluated by comparison of

  9. Magnetic phase transitions in two-dimensional frustrated Cu3R(SeO3)2O2Cl. Spectroscopic study

    Science.gov (United States)

    Klimin, S. A.; Budkin, I. V.

    2017-01-01

    Using optical study of electronic spectra of rare-earth (RE) ions, magnetic phase transitions in the low-dimensional frustrated RE magnets Cu3R(SeO3)2O2Cl (R = Sm, Yb, Er, Nd, Pr, Eu) were investigated. Phase transitions were registered either by splittings of crystal-field (CF) doublets or by repulsion of CF levels of f-ions in a staggered magnetic field. Different scenarios of magnetic order in isostructural compounds of the francisite family are discussed.

  10. Few layer graphene wrapped mixed phase TiO2 nanofiber as a potential electrode material for high performance supercapacitor applications

    Science.gov (United States)

    Thirugnanam, Lavanya; Sundara, Ramaprabhu

    2018-06-01

    A combination of favorable composition and optimized anatase/rutile mixed-phase TiO2 (MPTNF)/Hydrogen exfoliated graphene (HEG) composite nanofibers (MPTNF/HEG) and anatase/rutile mixed-phase TiO2/reduced graphene oxide (rGO) composite nanofibers (MPTNF/rGO) have been reported to enhance the electrochemical properties for supercapacitor applications. These composite nanofibers have been synthesized by an efficient route of electrospinning together with the help of easy chemical methods. Both the composites exhibit good charge storage capability with enhanced pseudocapacitance and electric double-layer capacitance (EDLC) as confirmed by cyclic voltammetry studies. MPTNF/HEG composite showed maximum specific capacitance of 210.5 F/g at the current density of 1 A/g, which was mainly due to its availability of the more active sites for ions adsorption on a few layers of graphene wrapped TiO2 nanofiber surface. The synergistic effect of anatase/rutile mixed phase with one dimensional nanostructure and the electronic interaction between TiO2 and few layer graphene provided the subsequent improvement of ion adsorption capacity. Also exhibit excellent electrochemical performance to improve the capacitive properties of TiO2 electrode materials which is required for the development of flexible electrodes in energy storage devices and open up new opportunities for high performance supercapacitors.

  11. Ultrafast Dynamics in Vanadium Dioxide: Separating Spatially Segregated Mixed Phase Dynamics in the Time-domain

    Science.gov (United States)

    Hilton, David

    2011-10-01

    In correlated electronic systems, observed electronic and structural behavior results from the complex interplay between multiple, sometimes competing degrees-of- freedom. One such material used to study insulator-to-metal transitions is vanadium dioxide, which undergoes a phase transition from a monoclinic-insulating phase to a rutile-metallic phase when the sample is heated to 340 K. The major open question with this material is the relative influence of this structural phase transition (Peirels transition) and the effects of electronic correlations (Mott transition) on the observed insulator-to-metal transition. Answers to these major questions are complicated by vanadium dioxide's sensitivity to perturbations in the chemical structure in VO2. For example, related VxOy oxides with nearly a 2:1 ratio do not demonstrate the insulator-to- metal transition, while recent work has demonstrated that W:VO2 has demonstrated a tunable transition temperature controllable with tungsten doping. All of these preexisting results suggest that the observed electronic properties are exquisitely sensitive to the sample disorder. Using ultrafast spectroscopic techniques, it is now possible to impulsively excite this transition and investigate the photoinduced counterpart to this thermal phase transition in a strongly nonequilibrium regime. I will discuss our recent results studying the terahertz-frequency conductivity dynamics of this photoinduced phase transition in the poorly understood near threshold temperature range. We find a dramatic softening of the transition near the critical temperature, which results primarily from the mixed phase coexistence near the transition temperature. To directly study this mixed phase behavior, we directly study the nucleation and growth rates of the metallic phase in the parent insulator using non-degenerate optical pump-probe spectroscopy. These experiments measure, in the time- domain, the coexistent phase separation in VO2 (spatially

  12. The nuclear liquid gas phase transition and phase coexistence

    International Nuclear Information System (INIS)

    Chomaz, Ph.

    2001-01-01

    In this talk we will review the different signals of liquid gas phase transition in nuclei. From the theoretical side we will first discuss the foundations of the concept of equilibrium, phase transition and critical behaviors in infinite and finite systems. From the experimental point of view we will first recall the evidences for some strong modification of the behavior of hot nuclei. Then we will review quantitative detailed analysis aiming to evidence phase transition, to define its order and phase diagram. Finally, we will present a critical discussion of the present status of phase transitions in nuclei and we will draw some lines for future development of this field. (author)

  13. The nuclear liquid gas phase transition and phase coexistence

    Energy Technology Data Exchange (ETDEWEB)

    Chomaz, Ph

    2001-07-01

    In this talk we will review the different signals of liquid gas phase transition in nuclei. From the theoretical side we will first discuss the foundations of the concept of equilibrium, phase transition and critical behaviors in infinite and finite systems. From the experimental point of view we will first recall the evidences for some strong modification of the behavior of hot nuclei. Then we will review quantitative detailed analysis aiming to evidence phase transition, to define its order and phase diagram. Finally, we will present a critical discussion of the present status of phase transitions in nuclei and we will draw some lines for future development of this field. (author)

  14. Influence of vanadium doping on the electrochemical behaviour of MnO{sub 2} rutile; Influence du dopage par le vanadium sur le comportement electrochimique de MnO{sub 2} rutile

    Energy Technology Data Exchange (ETDEWEB)

    Delmas, C. [Centre National de la Recherche Scientifique (CNRS), 33 - Pessac (France). Institut de Chimie de la Matiere Condensee de Bordeaux; Capitaine, F.; Majastre [Bollore Technologies, 29 - Quimper (France); Baudry, P. [Electricite de France, 77 - Moret sur Loing (France). Direction des Etudes et Recherches

    1996-12-31

    Vanadium doped manganese bi-oxide has been obtained from a solution containing both cations. The X-ray diffraction of this material indicates a rutile-type phase but the enlargement of some lines supports the existence of several lattice defects. Also the particle size of the doped material is significantly smaller than the one of the non-doped material obtained in the same conditions. The presence of pentavalent vanadium inside the lattice leads to a small amount of trivalent manganese. Electron microscopy shows the existence of defects which have a tendency of becoming well-ordered and to stabilize a sur-structure. At ambient temperature, the electrochemical behaviour of doped manganese bi-oxide is greatly improved when compared to the non-doped phase. This behaviour is due to the presence of numerous lattice defects and to the smaller size of crystallites. In polymer batteries, the behaviour is similar the one of the non-doped material for which the kinetics performances are improved by the cycling at 100 deg. C. Abstract only. (J.S.)

  15. Influence of vanadium doping on the electrochemical behaviour of MnO{sub 2} rutile; Influence du dopage par le vanadium sur le comportement electrochimique de MnO{sub 2} rutile

    Energy Technology Data Exchange (ETDEWEB)

    Delmas, C [Centre National de la Recherche Scientifique (CNRS), 33 - Pessac (France). Institut de Chimie de la Matiere Condensee de Bordeaux; Capitaine, F; Majastre, [Bollore Technologies, 29 - Quimper (France); Baudry, P [Electricite de France, 77 - Moret sur Loing (France). Direction des Etudes et Recherches

    1997-12-31

    Vanadium doped manganese bi-oxide has been obtained from a solution containing both cations. The X-ray diffraction of this material indicates a rutile-type phase but the enlargement of some lines supports the existence of several lattice defects. Also the particle size of the doped material is significantly smaller than the one of the non-doped material obtained in the same conditions. The presence of pentavalent vanadium inside the lattice leads to a small amount of trivalent manganese. Electron microscopy shows the existence of defects which have a tendency of becoming well-ordered and to stabilize a sur-structure. At ambient temperature, the electrochemical behaviour of doped manganese bi-oxide is greatly improved when compared to the non-doped phase. This behaviour is due to the presence of numerous lattice defects and to the smaller size of crystallites. In polymer batteries, the behaviour is similar the one of the non-doped material for which the kinetics performances are improved by the cycling at 100 deg. C. Abstract only. (J.S.)

  16. The Activation Mechanism of Bi3+ Ions to Rutile Flotation in a Strong Acidic Environment

    Directory of Open Access Journals (Sweden)

    Wei Xiao

    2017-07-01

    Full Text Available Lead hydroxyl compounds are known as rutile flotation of the traditional activated component, but the optimum pH range for flotation is 2–3 using styryl phosphoric acid (SPA as collector, without lead hydroxyl compounds in slurry solution. In this study, Bi3+ ions as a novel activator was investigated. The results revealed that the presence of Bi3+ ions increased the surface potential, due to the specific adsorption of hydroxyl compounds, which greatly increases the adsorption capacity of SPA on the rutile surface. Bi3+ ions increased the activation sites through the form of hydroxyl species adsorbing on the rutile surface and occupying the steric position of the original Ca2+ ions. The proton substitution reaction occurred between the hydroxyl species of Bi3+ ions (Bi(OHn+(3−n and the hydroxylated rutile surface, producing the compounds of Ti-O-Bi2+. The micro-flotation tests results suggested that Bi3+ ions could improve the flotation recovery of rutile from 61% to 90%, and from 61% to 64% for Pb2+ ions.

  17. Direct visualization of phase separation between superconducting and nematic domains in Co-doped CaFe2As2 close to a first-order phase transition

    Science.gov (United States)

    Fente, Antón; Correa-Orellana, Alexandre; Böhmer, Anna E.; Kreyssig, Andreas; Ran, S.; Bud'ko, Sergey L.; Canfield, Paul C.; Mompean, Federico J.; García-Hernández, Mar; Munuera, Carmen; Guillamón, Isabel; Suderow, Hermann

    2018-01-01

    We show that biaxial strain induces alternating tetragonal superconducting and orthorhombic nematic domains in Co-substituted CaFe2As2 . We use atomic force, magnetic force, and scanning tunneling microscopy to identify the domains and characterize their properties, finding in particular that tetragonal superconducting domains are very elongated, more than several tens of micrometers long and about 30 nm wide; have the same Tc as unstrained samples; and hold vortices in a magnetic field. Thus, biaxial strain produces a phase-separated state, where each phase is equivalent to what is found on either side of the first-order phase transition between antiferromagnetic orthorhombic and superconducting tetragonal phases found in unstrained samples when changing Co concentration. Having such alternating superconducting domains separated by normal conducting domains with sizes of the order of the coherence length opens opportunities to build Josephson junction networks or vortex pinning arrays and suggests that first-order quantum phase transitions lead to nanometric-size phase separation under the influence of strain.

  18. Study of phase development and thermal stability in as synthesized TiO2 nanoparticles by laser pyrolysis: ethylene uptake and oxygen enrichment

    Science.gov (United States)

    Ilie, Alina Georgiana; Scarisoreanu, Monica; Dutu, Elena; Dumitrache, Florian; Banici, Ana-Maria; Fleaca, Claudiu Teodor; Vasile, Eugenia; Mihailescu, Ion

    2018-01-01

    Laser pyrolysis has proven a viable and trustworthy method of TiO2 nanoparticles fabrication, ensuring good quality and wide variety of nanoparticle morphologies and sizes. This work is aimed to phase control, experimentally studied, by parameter modulation, during one step laser pyrolysis synthesis or in combination with thermal annealing. High phase purity anatase and rutile TiO2 nanoparticles, oxygen abundant, are synthesized from TiCl4 and C2H4 gas mixtures, in the presence of air as oxygen donor, under CO2 laser radiation. The nano-titania samples are analyzed by X-ray Diffraction, EDAX, TEM and Raman spectroscopy and reveal good phase stability and distinct morphology. This study extends the method applicability onto rutile majoritarian TiO2 synthesis and generation of thermally stable anatase titania, a well-known catalyst.

  19. Qualidade de uva ‘Isabel’ tratada na pré-colheita com CaCl2 e elicitor à base de biomassa cítrica

    Directory of Open Access Journals (Sweden)

    Leonardo da Silva Santos

    2017-10-01

    Full Text Available O alto índice de degrana e podridão das bagas reduzem a qualidade e elevam as perdas pós-colheita em uvas ‘Isabel’, demandando técnicas de manejo na pré e pós-colheita acessíveis ao pequeno produtor, que mantenham a qualidade e ampliem a vida útil pós-colheita dos cachos. Assim, este trabalho teve por objetivo avaliar o efeito da aplicação na pré-colheita de CaCl2 e elicitor à base de biomassa cítrica em uvas ‘Isabel’ na manutenção da qualidade durante o armazenamento na condição ambiente sob atmosferas ambiente e modificada. O experimento foi conduzido em blocos casualizados a campo, no município de São Vicente Férrer-PE com 8 repetições. Videiras ‘Isabel’ foram tratadas, 28 dias antes da colheita, com: elicitor de Biomassa Cítrica (BC, elicitor de Biomassa Cítrica + CaCl2 (BC+C, CaCl2 (C e Testemunha (T - sem aplicação. Cachos colhidos na maturação comercial foram armazenados em arranjo fatorial 4×2×7, sendo 4 tratamentos (aplicados no campo, 2 condições de armazenamento, atmosferas ambiente (AA e modificada (AM, sob condição ambiente (25±2°C e 75±2% de UR e 7 períodos de avaliação em quatro repetições. A aplicação de CaCl2 e do elicitor BC reduziu o índice de degrana (55 e 75%, respectivamente, a podridão e a perda de massa dos cachos de uva ‘Isabel’. Estes tratamentos, associados ou não, aumentaram a eficiência da AM em manter a qualidade dos cachos. O índice de degrana de uva ‘Isabel’ foi influenciado diretamente pela relação SS/AT, pH e índice de podridão das bagas.

  20. Thermo-selective Tm(x)Ti(1-x)O(2-x/2) nanoparticles: from Tm-doped anatase TiO2 to a rutile/pyrochlore Tm2Ti2O7 mixture. An experimental and theoretical study with a photocatalytic application.

    Science.gov (United States)

    Navas, Javier; Sánchez-Coronilla, Antonio; Aguilar, Teresa; De los Santos, Desireé M; Hernández, Norge C; Alcántara, Rodrigo; Fernández-Lorenzo, Concha; Martín-Calleja, Joaquín

    2014-11-07

    This is an experimental and theoretical study of thulium doped TiO2 nanoparticles. From an experimental perspective, a method was used to synthesize thulium-doped TiO2 nanoparticles in which Tm(3+) replaces Ti(4+) in the lattice, which to our knowledge has neither been reported nor studied theoretically so far. Different proportions of anatase and rutile phases were obtained at different annealing temperatures, and XRD and Raman spectroscopy also revealed the presence of a pyrochlore phase (Tm2Ti2O7) at 1173 K. Thus, the structure of the Tm-doped nanoparticles was thermally-controlled. Furthermore, XPS showed the presence of Tm(3+) in the samples synthesized, which produces oxygen vacancies to maintain the local neutrality in the lattice. The presence of Tm(3+) in the samples led to changes in the UV-Vis absorption spectra, so they showed photoluminescence properties and new states in the band gap, which produce a new lower energy electronic transition than the main TiO2 one. Periodic DFT calculations were performed to understand the experimentally produced structures. The production of oxygen vacancies was analysed and the changes generated in the structure were fully detailed. The DOS and PDOS analyses confirmed the experimental results obtained using UV-Vis spectroscopy, and showed that the new electronic states in the band gap are due to interactions of the f state of Tm and the p state of O. Likewise, the charge study and the ELF analysis indicate that when Tm is introduced into the TiO2 structure, the Ti-O bond around the oxygen vacancy is strengthened. Finally, an example of a photocatalytic application was developed to show the high efficiency of the samples due to the heterojunction in the interfaces of the phases in the samples, which improved the charge separation and the good charge carrier mobility due to the presence of the pyrochlore phase, as was also shown theoretically.

  1. Visualizing a dilute vortex liquid to solid phase transition in a Bi2Sr2CaCu2O8 single crystal

    International Nuclear Information System (INIS)

    Shaw, Gorky; Mandal, Pabitra; Banerjee, S S; Tamegai, T

    2012-01-01

    Using high-sensitivity magneto-optical imaging, we find evidence for a jump in local vortex density associated with a vortex liquid to vortex solid phase transition just above the lower critical field in a single crystal of Bi 2 Sr 2 CaCu 2 O 8 . We find that the regions of the sample where the jump in vortex density occurs are associated with low screening currents. In the field–temperature vortex phase diagram, we identify phase boundaries demarcating a dilute vortex liquid phase and the vortex solid phase. The phase diagram also identifies a coexistence regime of the dilute vortex liquid and solid phases and shows the effect of pinning on the vortex liquid to vortex solid phase transition line. We find that the phase boundary lines can be fitted to the theoretically predicted expression for the low-field portion of the phase boundary delineating a dilute vortex solid from a vortex liquid phase. We show that the same theoretical fit can be used to describe the pinning dependence of the low-field phase boundary lines provided that the dependence of the Lindemann number on pinning strength is considered. (paper)

  2. Enhancement of Dye-Sensitized Solar Cells Efficiency Using Mixed-Phase TiO2 Nanoparticles as Photoanode

    Directory of Open Access Journals (Sweden)

    Yi-Hua Fan

    2017-01-01

    Full Text Available Dye-sensitized solar cell (DSSC is a potential candidate to replace conventional silicon-based solar cells because of high efficiency, cheap cost, and lower energy consumption in comparison with silicon chip manufacture. In this report, mixed-phase (anatase and rutile nanoparticles TiO2 photoanode was synthesized to investigate material characteristics, carriers transport, and photovoltaic performance for future DSSC application. Field-emission scanning electron microscope (SEM, X-ray diffraction (XRD, photoluminescence (PL, and UV-visible spectroscopy were used to characterize mixed TiO2 particles. Subsequently, various mixed-phase TiO2 anodes in DSSC devices were measured by electrical impedance spectra (EIS and energy efficiency conversion. The overall energy conversion efficiency of DSSC chip was improved as a result of the increase of rutile phase of TiO2 (14% in anatase matrix. Synergistic effects including TiO2 crystallization, reduction of defect density level in energy band, longer lifetime of photoexcited electrons, and lower resistance of electron pathway all contributed to high efficiency of light energy conversion.

  3. Liquid-liquid phase transition in Stillinger-Weber silicon

    International Nuclear Information System (INIS)

    Beaucage, Philippe; Mousseau, Normand

    2005-01-01

    It was recently demonstrated that Stillinger-Weber silicon undergoes a liquid-liquid first-order phase transition deep into the supercooled region (Sastry and Angell 2003 Nat. Mater. 2 739). Here we study the effects of perturbations on this phase transition. We show that the order of the liquid-liquid transition changes with negative pressure. We also find that the liquid-liquid transition disappears when the three-body term of the potential is strengthened by as little as 5%. This implies that the details of the potential could affect strongly the nature and even the existence of the liquid-liquid phase

  4. Biaxial stress driven tetragonal symmetry breaking and high-temperature ferromagnetic semiconductor from half-metallic CrO2

    Science.gov (United States)

    Xiao, Xiang-Bo; Liu, Bang-Gui

    2018-03-01

    It is highly desirable to combine the full spin polarization of carriers with modern semiconductor technology for spintronic applications. For this purpose, one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors with high Curie temperatures. Rutile CrO2 is a half-metallic spintronic material with Curie temperature 394 K and can have nearly full spin polarization at room temperature. Here, we find through first-principles investigation that when a biaxial compressive stress is applied on rutile CrO2, the density of states at the Fermi level decreases with the in-plane compressive strain, there is a structural phase transition to an orthorhombic phase at the strain of -5.6 % , and then appears an electronic phase transition to a semiconductor phase at -6.1 % . Further analysis shows that this structural transition, accompanying the tetragonal symmetry breaking, is induced by the stress-driven distortion and rotation of the oxygen octahedron of Cr, and the half-metal-semiconductor transition originates from the enhancement of the crystal field splitting due to the structural change. Importantly, our systematic total-energy comparison indicates the ferromagnetic Curie temperature remains almost independent of the strain, near 400 K. This biaxial stress can be realized by applying biaxial pressure or growing the CrO2 epitaxially on appropriate substrates. These results should be useful for realizing full (100%) spin polarization of controllable carriers as one uses in modern semiconductor technology.

  5. Isotopic effect in phase transitions of (NH4)2HPO4 and (ND4)2DPO4

    International Nuclear Information System (INIS)

    Diosa, J.E.; Coral, E.E.; Vargas, R.A.

    1996-01-01

    Specific heat and dielectric constant measurements at low frequency, have shown two transitions in the ionic systems (NH4)2HPO4 and (ND4)2DPO4 bellow 300 K. For (NH4)2HPO4, the transition are observed at 174 K and 246 K, while (ND4)2DPO4, they are observed at 147 K and 229 K. We have also found a shift of the transition temperatures to smaller values when the hydrogen is replaced by deuterium. The specific heat anomalies associated with these transitions are reversible in successive thermal cycles (heating and cooling) and we did not detect latent heat through them. Furthermore, we have detected anomalies in the dielectric constant in the same transition points. We have attributed these transition phases to reorientations of the tetrahedra of NH4 and ND4, so that the activation energy Ea for these process that we associated with the thermal energy KBTt required for the transition, is inversely related to the mass of the hydrogen isotope

  6. Dynamic Phase Transitions In The Spin-2 Ising System Under An Oscillating Magnetic Field Within The Effective-Field Theory

    International Nuclear Information System (INIS)

    Ertas, Mehmet; Keskin, Mustafa; Deviren, Bayram

    2010-01-01

    The dynamic phase transitions are studied in the spin-2 Ising model under a time-dependent oscillating magnetic field by using the effective-field theory with correlations. The effective-field dynamic equation is derived by employing the Glauber transition rates and the phases in the system are obtained by solving this dynamic equation. The nature (first- or second-order) of the dynamic phase transition is characterized by investigating the thermal behavior of the dynamic order parameter and the dynamic phase transition temperatures are obtained. The dynamic phase diagrams are presented in (T/zJ, h/zJ) plane.

  7. Magnetic resonance of phase transitions

    CERN Document Server

    Owens, Frank J; Farach, Horacio A

    1979-01-01

    Magnetic Resonance of Phase Transitions shows how the effects of phase transitions are manifested in the magnetic resonance data. The book discusses the basic concepts of structural phase and magnetic resonance; various types of magnetic resonances and their underlying principles; and the radiofrequency methods of nuclear magnetic resonance. The text also describes quadrupole methods; the microwave technique of electron spin resonance; and the Mössbauer effect. Phase transitions in various systems such as fluids, liquid crystals, and crystals, including paramagnets and ferroelectrics, are also

  8. Critical Line of the Deconfinement Phase Transitions

    Science.gov (United States)

    Gorenstein, Mark I.

    Phase diagram of strongly interacting matter is discussed within the exactly solvable statistical model of the quark-gluon bags. The model predicts two phases of matter: the hadron gas at a low temperature T and baryonic chemical potential μ B , and the quark-gluon gas at a high T and/or μ B . The nature of the phase transition depends on a form of the bag massvolume spectrum (its pre-exponential factor), which is expected to change with the μ B /T ratio. It is therefore likely that the line of the 1 st order transition at a high μ B/T ratio is followed by the line of the 2 nd order phase transition at an intermediate μ B/T, and then by the lines of "higher order transitions" at a low μ B /T. This talk is based on a recent paper (Gorenstein, Gaździcki, and Greiner, 2005).

  9. Phase transitions in complex oxide systems based on Al2O3 and ZrO2

    International Nuclear Information System (INIS)

    Gorski, L.

    1999-01-01

    Different compositions of materials based on Al 2 O 3 and ZrO 2 and protective coatings sprayed from them working in the high temperature region are studied. There are especially thermal barrier coatings of increasing resistance to thermal shocks and conditions of corrosion and erosion caused by the hot gases and liquids. Such conditions are encountered in many technical branches among others in jet and Diesel engines. These coatings are deposited by the plasma spraying process and their resistance to thermal shocks is studied on special experimental arrangement in the conditions near to coatings applications. Both above processes are characterized by a short time temperature action with subsequent high cooling rate, which may cause phase transitions other than in the conditions of thermodynamical equilibrium. These transitions are studied by X-ray diffraction analysis methods. The microstructure changes accompanied to phase transitions are determined by light microscopy and scanning electron microscopy methods. The cases of coating degradation caused by thermal shocks have been observed. The highest resistance to thermal fatigue conditions (up to thermal shocks) show coatings based on Al 2 O 3 containing aluminium titanate and coatings based on ZrO 2 stabilised by 7-8% of Y 2 O 3 . (author)

  10. Glass transition in the spin-density wave phase of (TMTSF)2PF6

    DEFF Research Database (Denmark)

    Lasjaunias, J.C.; Biljakovic, K.; Nad, F.

    1994-01-01

    We present the results of low frequency dielectric measurements and a detailed kinetic investigation of the specific heat anomaly in the spin-density wave phase of (TMTSF)(2)PF6 in the temperature range between 2 and 4 K. The dielectric relaxation shows a critical slowing down towards a ''static'......'' glass transition around 2 K. The jump in the specific heat in different controlled kinetic conditions shows all the characteristics of freezing in supercooled liquids. Both effects give direct evidence of a glass transition in the spin-density wave ground state....

  11. Engineering the surface of rutile TiO2 nanoparticles with quantum pits towards excellent lithium storage

    DEFF Research Database (Denmark)

    Huang, Jinglu; Fang, Fang; Huang, Guoyong

    2016-01-01

    Engineering the surface structure of nanomaterials is of great importance for applications in energy conversion and storage. Herein, unique rutile TiO2 nanoparticles have been successfully synthesized by a facile solution and subsequent thermal annealing method. Each particle surface has been...

  12. Crystal structure across the β to α phase transition in thermoelectric Cu2−xSe

    Directory of Open Access Journals (Sweden)

    Espen Eikeland

    2017-07-01

    Full Text Available The crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu2−xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu2−xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se–Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to the transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group–subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.

  13. Optimization of properties of cement-bonded particleboard manufactured from cotton stalk and sawdust containing calcium chloride CaCl2 as an additive

    Directory of Open Access Journals (Sweden)

    morteza nazerian

    2016-06-01

    Full Text Available The aim of this study was investigation of hydration behavior and mechanical properties of cement-bonded particleboard manufactured from different ratio of cotton stalk to poplar wood particle, sawdust content and CaCl2 as additive at different weight ratios. At the first, curing time of cement paste containing different amount of additive (CaCl2 and wood and cotton fines was determined. Besides, the effect of additive (CaCl2 content, weight ratio of cotton to poplar wood particles and percentage of sawdust on modulus of rupture (MOR, modulus of elasticity (MOE and internal bonding (IB of cement-bonded particleboard was evaluated by response surface methodology (RSM. In order to optimize the properties of panels, a mathematical model equation (second order plan was done by a computer simulation program. According to results, there is a good coincidence between predicted values and actual values (R2 for MOR, MOE and IB was 0.93, 0.90 and 0.95, respectively. This study showed that the response surface methodology (RSM can be effectively used for modeling of panel properties. Results showed that using weight ratio of cotton to poplar particle 43:57 the MOR, MOE and IB of panels can be reached to maximum values (12.5, 2545 and 0.35 MPa, respectively. Simultaneously, application of 4.5% additive and 9% sawdust at had a positive effect on the properties of the panels.

  14. Deconfinement phase transition in QCD with heavy quarks

    International Nuclear Information System (INIS)

    Attig, N.; Petersson, B.; Wolff, M.; Gavai, R.V.

    1988-01-01

    Using the pseudo-fermion method to simulate QCD with dynamical quarks we investigate the effects of heavy dynamical quarks of 2 flavours on the deconfinement phase transition in the quenched QCD. As the mass of the quark is decreased the phase transition weakens as expected. Compared to the earlier results with leading order hopping parameter expansion, however, the weakening is less rapid. Our estimated upper bound on the critical mass where the transition becomes continuous is 1.5-2 times lower than earlier results. (orig.)

  15. Damage development, phase changes, transport properties, and freeze-thaw performance of cementitious materials exposed to chloride based salts

    Science.gov (United States)

    Farnam, Yaghoob

    phase change creating cracks and damage to concrete under freezing and thawing. In a cementitious system exposed to CaCl2, the chemical phase change is mainly due to the presence of calcium hydroxide (CH) in concrete. Calcium hydroxide can react with CaCl2 solution producing calcium oxychloride. Calcium oxychloride forms at room temperature (i.e., 23 °C) for CaCl 2 salt concentrations at or above ~ 12 % by mass in the solution creating expansion and degradation in concrete. In a cementitious system exposed to MgCl2, it was observed that MgCl2 can be entirely consumed in concrete by reacting with CH and produce CaCl2. As such, it followed a response that is more similar to the concrete-CaCl2-water system than that of the MgCl2-water phase diagram. Formation of calcium/magnesium oxychloride is most likely the main source of the chemical phase change (which can cause damage) in concrete exposed to MgCl2. During the LGCC testing for CaCl2 and MgCl2 salts, it was found that the chemical reactions occur rapidly (~ 10 min) and can cause a significant decrease in subsequent fluid ingress into exposed concrete in comparison to NaCl. Isothermal calorimetry, fluid absorption, oxygen permeability, oxygen diffusivity, and X-ray fluorescence testing showed that the formation of calcium oxychloride in concrete exposed to CaCl2 and MgCl 2 can block or fill in the concrete pores on the surface of the specimen; thereby decreasing the CaCl2 and MgCl2 fluid ingress into the concrete. To mitigate the damage and degradation due to the chemical phase transition, two approaches were evaluated: (1) use of a cementitious binder that does not react with salts, and (2) use of a new practical technology to melt ice and snow, thereby decreasing the demand for deicing salt usage. For the first approach, carbonated calcium silicate based cement (CCSC) was used and the CCSC mortar showed a promising performance and resistance to salt degradation than an ordinary portland mortar does. For the second

  16. Structural and electronic phase transitions of ThS2 from first-principles calculations

    International Nuclear Information System (INIS)

    Guo, Yongliang; Wang, Changying; Qiu, Wujie; Ke, Xuezhi

    2016-01-01

    Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS_2, which may play an important role in the next generation nuclear energy fuel technology.

  17. Tuning the Phase and Microstructural Properties of TiO2 Films Through Pulsed Laser Deposition and Exploring Their Role as Buffer Layers for Conductive Films

    Science.gov (United States)

    Agarwal, S.; Haseman, M. S.; Leedy, K. D.; Winarski, D. J.; Saadatkia, P.; Doyle, E.; Zhang, L.; Dang, T.; Vasilyev, V. S.; Selim, F. A.

    2018-04-01

    Titanium oxide (TiO2) is a semiconducting oxide of increasing interest due to its chemical and thermal stability and broad applicability. In this study, thin films of TiO2 were deposited by pulsed laser deposition on sapphire and silicon substrates under various growth conditions, and characterized by x-ray diffraction (XRD), atomic force microscopy (AFM), optical absorption spectroscopy and Hall-effect measurements. XRD patterns revealed that a sapphire substrate is more suitable for the formation of the rutile phase in TiO2, while a silicon substrate yields a pure anatase phase, even at high-temperature growth. AFM images showed that the rutile TiO2 films grown at 805°C on a sapphire substrate have a smoother surface than anatase films grown at 620°C. Optical absorption spectra confirmed the band gap energy of 3.08 eV for the rutile phase and 3.29 eV for the anatase phase. All the deposited films exhibited the usual high resistivity of TiO2; however, when employed as a buffer layer, anatase TiO2 deposited on sapphire significantly improves the conductivity of indium gallium zinc oxide thin films. The study illustrates how to control the formation of TiO2 phases and reveals another interesting application for TiO2 as a buffer layer for transparent conducting oxides.

  18. Towards the theory of the electroweak phase transition

    International Nuclear Information System (INIS)

    Dine, M.; Leigh, R.G.; Huet, P.; Linde, A.; Linde, D.

    1992-01-01

    We investigate various problems related to the theory of the electroweak phase transition. This includes determination of the nature of the phase transition, discussion of the possible role of the higher-order radiative corrections, and the theory of the formation and evolution of bubbles of the new phase. We show, in particular, that no dangerous linear terms in the scalar field φ appear in the expression for the effective potential. We have found that, for the Higgs-boson mass smaller than the masses of W and Z bosons, the phase transition is of the first order. However, its strength is approximately 2/3 times less than what follows from the one-loop approximation. The phase transition occurs due to production and expansion of critical bubbles. Subcritical bubbles may be important only if the phase transition is very weakly first order. A general analytic expression for the probability of the bubble formation is obtained, which may be used for study of tunneling in a wide class of theories. The bubble-wall velocity depends on many factors, including the ratio of the mean free path of the particles to the thickness of the wall. Thin walls in the electroweak theory have a nonrelativistic velocity, whereas thick walls may be relativistic. A decrease of the cubic term by the factor 2/3 rules our baryogenesis in the minimal version of the electroweak theory. Even though we concentrate in this paper on the phase transition in this theory, most of our results can be applied to more general models as well, where baryogenesis is possible

  19. Phase transition and multicolor luminescence of Eu2+/Mn2+-activated Ca3(PO4)2 phosphors

    International Nuclear Information System (INIS)

    Li, Kai; Chen, Daqin; Xu, Ju; Zhang, Rui; Yu, Yunlong; Wang, Yuansheng

    2014-01-01

    Graphical abstract: We have synthesized Eu 2+ doped and Eu 2+ /Mn 2+ co-doped Ca 3 (PO 4 ) 2 phosphors. The emitting color varies from blue to green with increasing of Eu 2+ content for the Eu 2+ -doped phosphor, and the quantum yield of the 0.05Eu 2+ : Ca 2.95 (PO 4 ) 2 sample reaches 56.7%. Interestingly, Mn 2+ co-doping into Eu 2+ : Ca 3 (PO 4 ) 2 leads to its phase transition from orthorhombic to rhombohedral, and subsequently generates tunable multi-color luminescence from green to red via Eu 2+ → Mn 2+ energy transfer. - Highlights: • A series of novel Eu 2+ : Ca 3 (PO 4 ) 2 phosphors were successfully synthesized. • Phase transition of Ca 3 (PO 4 ) 2 from orthorhombic to rhombohedral occurred when Mn 2+ ions were doped. • The phosphors exhibited tunable multi-color luminescence. • The quantum yield of 0.05Eu 2+ : Ca 2.95 (PO 4 ) 2 phosphor can reach 56.7%. • The analyses of phosphors were carried out by many measurements. - Abstract: Intense blue-green-emitting Eu 2+ : Ca 3 (PO 4 ) 2 and tunable multicolor-emitting Eu 2+ /Mn 2+ : Ca 3 (PO 4 ) 2 phosphors are prepared via a solid-state reaction route. Eu 2+ -doped orthorhombic Ca 3 (PO 4 ) 2 phosphor exhibits a broad emission band in the wavelength range of 400–700 nm with a maximum quantum yield of 56.7%, and the emission peak red-shifts gradually from 479 to 520 nm with increase of Eu 2+ doping content. Broad excitation spectrum (250–420 nm) of Eu 2+ : Ca 3 (PO 4 ) 2 matches well with the near-ultraviolet LED chip, indicating its potential applications as tri-color phosphors in white LEDs. Interestingly, Mn 2+ co-doping into Eu 2+ : Ca 3 (PO 4 ) 2 leads to its phase transition from orthorhombic to rhombohedral, and subsequently generates tunable multi-color luminescence from green to red via Eu 2+ → Mn 2+ energy transfer, under 365 nm UV lamp excitation

  20. Preparation of 45 Ca (HDEHP)n and (C8H15O2)2 samples for liquid scintillation counting, compared to 45CaCl2 results

    International Nuclear Information System (INIS)

    Rodriguez Barquero, L.; Los Arcos Merino, J.M.; Grau Malonda, A.

    1994-01-01

    A procedure for preparation of liquid scintillation counting organic samples of the Di-2-ethylhexyl phosphate calcium complex and the 2-ethyhexanoate calcium salt, labelled with ''45 Ca, is described. The chemical quench, the counting stability and spectral evolution of both compounds is studied in six scintillators, Toluene, Toluene-alcohol, Dioxane-napthalhene, Hisafe II, Ultima-Gold and Instagel, and compared to results obtained from a commercial solution of ''45 CaCl 2

  1. Structural and Visible-Near Infrared Optical Properties of Cr-Doped TiO2 for Colored Cool Pigments

    Science.gov (United States)

    Yuan, Le; Weng, Xiaolong; Zhou, Ming; Zhang, Qingyong; Deng, Longjiang

    2017-11-01

    Chromium-doped TiO2 pigments were synthesized via a solid-state reaction method and studied with X-ray diffraction, SEM, XPS, and UV-VIS-NIR reflectance spectroscopy. The incorporation of Cr3+ accelerates the transition from the anatase phase to the rutile phase and compresses the crystal lattice. Moreover, the particle morphology, energy gap, and reflectance spectrum of Cr-doped TiO2 pigments is affected by the crystal structure and doping concentration. For the rutile samples, some of the Cr3+ ions are oxidized to Cr4+ after sintering at a high temperature, which leads to a strong near-infrared absorption band due to the 3A2 → 3 T1 electric dipole-allowed transitions of Cr4+. And the decrease of the band gap causes an obvious redshift of the optical absorption edges as the doping concentration increases. Thus, the VIS and near-infrared average reflectance of the rutile Ti1 - x Cr x O2 sample decrease by 60.2 and 58%, respectively, when the Cr content increases to x = 0.0375. Meanwhile, the color changes to black brown. However, for the anatase Ti1 - x Cr x O2 pigments, only the VIS reflection spectrum is inhibited by forming some characteristic visible light absorption peaks of Cr3+. The morphology, band gap, and NIR reflectance are not significantly affected. Finally, a Cr-doped anatase TiO2 pigment with a brownish-yellow color and 90% near-infrared reflectance can be obtained.

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

    Science.gov (United States)

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

    2013-12-01

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

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  4. Preparation and characterization of phase-pure anatase and rutile TiO{sub 2} powder by new chemistry route; Preparacao e caracterizacao de nanoparticulas de TiO{sub 2} nas fases anatase e rutila por uma nova rota quimica

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, E. A.; Montanhera, M.A.; Paula, F.R., E-mail: sevlarede2@yahoo.com.br [Universidade Estadual Paulista Julio de Mesquista Filho (UNESP), Ilha Soltiera, SP (Brazil). Faculdade de Engenharia. Departameinto de Fisica e Quimica; Spada, E.R. [Universidade de Sao Paulo (USP), Sao Carlos, SP (Brazil). Institutlo de Fisica

    2014-07-01

    Titanium dioxide (TiO{sub 2}) is used in a wire range applications such as photocatalysis and sensor device. In this work is shown a new and effective method for the preparation of TiO{sub 2} nanocrystalline in the crystallographic forms, anatase and rutile. The method involves dissolving the TiOSO{sub 4} powder in H{sub 2}O{sub 2} solution and thermal treatment of amorphous precipitate. The technique of X-ray diffraction was used to follow the structure evolution of amorphous precipitate. Pure anatase structure and rutile are obtained at 600 deg C and 1000 deg C with a grain size estimated 24 and 55 nm respectively. TiO{sub 2} nanoparticles is a promising alternative of the low cost whose potential for solar cells deserve a careful evaluation, especially in hybrid solar cells that employs TiO{sub 2} as electron acceptor and as transport channels. (author)

  5. Size dependence of structural, magnetic, and electrical properties in corundum-type Ti2O3 nanoparticles showing insulator–metal transition

    Directory of Open Access Journals (Sweden)

    Yoshihiro Tsujimoto

    2015-09-01

    Full Text Available Corundum-type Ti2O3 has been investigated over the last half century because it shows unusual insulator–metal (I-M transition over a broad temperature range (420–550 K. In this work, we successfully synthesized Ti2O3 nanoparticles (20, 70, 300 nm in size by the low-temperature reduction between precursors of rutile-type TiO2 and the reductant CaH2, in a non-topotactic manner. The reaction time required for obtaining the reduced phase increases with increasing the particle size. Synchrotron X-ray powder diffraction and electron microscopy studies reveal that the symmetry of all the present samples remains the same as that of bulk samples. However, the particle-size reduction results in three important features compared with bulk samples as follows, (i color shift from dark brown to bluish black, (ii anisotropic volume contraction involving the shrinkage of Ti–Ti bonds in the ab plane and along the c axis, (iii reduction of the I-M transition temperature from 420 K to 350 K. These suggest that the a1g band broadening caused by the surface strain effects, which favors narrowing of the band gap, may play a critical role in the suppression of IM transition.

  6. H_2O_2-assisted photocatalysis on flower-like rutile TiO_2 nanostructures: Rapid dye degradation and inactivation of bacteria

    International Nuclear Information System (INIS)

    Kőrösi, László; Prato, Mirko; Scarpellini, Alice; Kovács, János; Dömötör, Dóra; Kovács, Tamás; Papp, Szilvia

    2016-01-01

    Graphical abstract: - Highlights: • Hierarchically assembled rutile TiO_2 was synthesized at room temperature. • Hydrothermal treatment enhanced the crystallinity, while morphology was maintained. • Hydrothermal treatment also led to larger crystallites and a lower surface area. • Effective K. pneumoniae killing and MO degradation were achieved with the use of H_2O_2. • Higher crystallinity enhanced the reaction rate in the presence of H_2O_2. - Abstract: Hierarchically assembled flower-like rutile TiO_2 (FLH-R-TiO_2) nanostructures were successfully synthesized from TiCl_4 at room temperature without the use of surfactants or templates. An initial sol–gel synthesis at room temperature allowed long-term hydrolysis and condensation of the precursors. The resulting FLH-R-TiO_2 possessed relatively high crystallinity (85 wt%) and consisted of rod-shaped subunits assembling into cauliflower-like nanostructures. Hydrothermal evolution of FLH-R-TiO_2 at different temperatures (150, 200 and 250 °C) was followed by means of X-ray diffraction, transmission and scanning electron microscopy. These FLH-R-TiO_2 nanostructures were tested as photocatalysts under simulated daylight (full-spectrum lighting) in the degradation of methyl orange and in the inactivation of a multiresistant bacterium, Klebsiella pneumoniae. The effects of hydrothermal treatment on the structure, photocatalytic behavior and antibacterial activity of FLH-R-TiO_2 are discussed.

  7. Hierarchical architectures TiO2: Pollen-inducted synthesis, remarkable crystalline-phase stability, tunable size, and reused photo-catalysis

    International Nuclear Information System (INIS)

    Dou, Lingling; Gao, Lishuang; Yang, Xiaohui; Song, Xiuqin

    2012-01-01

    Highlights: ► The synthetic method is much milder and simpler than that of conventional methods. ► The obtained hierarchical TiO 2 shows three interesting hierarchical morphology. ► The products have tunable crystal phase structures. ► The pure phase of anatase can be retained after being annealed at 900 °C. ► The product exhibits higher and reused photo-catalytic activity. - Abstract: TiO 2 with hierarchical architectures, tunable crystalline phase and thermal stability is successfully fabricated on a large scale through a facile hydrolysis process of TiCl 4 combining with inducing of pollen. The structure of the as-prepared TiO 2 is characterized by X-ray diffraction, Raman spectroscopy, infrared spectra, and scanning electron microscopy. The experimental results indicate that different phases (anatase, rutile or mixed crystallite) of TiO 2 can be synthesized by controlling the experimental conditions. The pure phase of rutile or anatase can be obtained at 100 °C, while the pure phase of anatase can be retained after being annealed at 900 °C. The hierarchical structures TiO 2 are constitute through self-assembly of nanoparticles or nanorods TiO 2 , which exhibit high and reused photo-catalytic properties for degradation of methylene blue.

  8. Phase transitions and glass transition in a hyperquenched silica–alumina glass

    DEFF Research Database (Denmark)

    Zhang, Y.F.; Zhao, D.H.; Yue, Yuanzheng

    2017-01-01

    We investigate phase transitions, glass transition, and dynamic behavior in the hyperquenched 69SiO2–31Al2O3 (mol%) glass (SA glass). Upon reheating, the SA glass exhibits a series of thermal responses. Subsequent to the sub-Tg enthalpy release, the glass undergoes a large jump in isobaric heat...... capacity (ΔCp) during glass transition, implying the fragile nature of the SA glass. The mullite starts to form before the end of glass transition, indicating that the SA glass is extremely unstable against crystallization. After the mullite formation, the remaining glass phase exhibits an increased Tg...... and a suppressed ΔCp. The formation of cristobalite at 1553 K indicates the dominance of silica in the remaining glass matrix. The cristobalite gradually re-melts as the isothermal heat-treatment temperature is raised from 1823 to 1853 K, which is well below the melting point of cristobalite, while the amount...

  9. Topological phase transitions of (BixSb1-x)2Se3 alloys by density functional theory.

    Science.gov (United States)

    Abdalla, L B; Padilha José, E; Schmidt, T M; Miwa, R H; Fazzio, A

    2015-07-01

    We have performed an ab initio total energy investigation of the topological phase transition, and the electronic properties of topologically protected surface states of (BixSb1-x)2Se3 alloys. In order to provide an accurate alloy concentration for the phase transition, we have considered the special quasirandom structures to describe the alloy system. The trivial → topological transition concentration was obtained by (i) the calculation of the band gap closing as a function of Bi concentration (x), and (ii) the calculation of the Z2 topological invariant number. We show that there is a topological phase transition, for x around 0.4, verified for both procedures (i) and (ii). We also show that in the concentration range 0.4 x < 0.7, the alloy does not present any other band at the Fermi level besides the Dirac cone, where the Dirac point is far from the bulk states. This indicates that a possible suppression of the scattering process due to bulk states will occur.

  10. Electronic phase transitions

    CERN Document Server

    Kopaev, YuV

    1992-01-01

    Electronic Phase Transitions deals with topics, which are presently at the forefront of scientific research in modern solid-state theory. Anderson localization, which has fundamental implications in many areas of solid-state physics as well as spin glasses, with its influence on quite different research activities such as neural networks, are two examples that are reviewed in this book. The ab initio statistical mechanics of structural phase transitions is another prime example, where the interplay and connection of two unrelated disciplines of solid-state theory - first principle ele

  11. Preparation of 45Ca(HDEHP)n and (CaH1502)2 samples for liquid scintillation counting, compared to 45caCl2 results

    International Nuclear Information System (INIS)

    Rodriguez, L.; Arcos, J. M. los; Grau Malonda, A.

    1994-01-01

    A procedure for preparation of liquid scintillation counting organic samples of the Di-2-ethylhexyl phosphate calcium complex and the 2-ethylhexanoate calcium salt, labelled with 45Ca, is described. The chemical quench, the counting stability and spectral evolution of both compounds is studied in six scintillators,Toluene-alcohol, Dioxane-naphtalene, Hi safe II, Ultimate-Gold and Instagel, and compared to results obtained from a commercial solution of 4 5CaCl2. (Author) 7 refs

  12. Structural phase transition and magnetic properties of double perovskites Ba2CaMO6 (M=W, Re, Os)

    International Nuclear Information System (INIS)

    Yamamura, Kazuhiro; Wakeshima, Makoto; Hinatsu, Yukio

    2006-01-01

    Structures and magnetic properties for double perovskites Ba 2 CaMO 6 (M=W, Re, Os) were investigated. Both Ba 2 CaReO 6 and Ba 2 CaWO 6 show structural phase transitions at low temperatures. For Ba 2 CaReO 6 , the second order transition from cubic Fm3-bar m to tetragonal I4/m has been observed near 120K. For Ba 2 CaWO 6 , the space group of the crystal structure is I4/m at 295K and the transition to monoclinic I2/m has been observed between 220K. Magnetic susceptibility measurements show that Ba 2 CaReO 6 (S=1/2) and Ba 2 CaOsO 6 (S=1) transform to an antiferromagnetic state below 15.4 and 51K, respectively. Anomalies corresponding to their structural phase transition and magnetic transition have been also observed through specific heat measurements

  13. Calorimetric Study of Phase Transitions Involving Twist-Grain-Boundary TGB{A} and TGB{C} Phases

    Science.gov (United States)

    Navailles, L.; Garland, C. W.; Nguyen, H. T.

    1996-09-01

    High-resolution calorimetry has been used to determine the heat capacity and latent heat associated with phase transitions in the homologous series of chiral liquid crystals nF_2BTFO_1M_7 [ 3-fluoro-4(1-methylheptyloxy)4'-(4''-alkoxy-2'', 3''-difluorobenzoyloxy)tolane] . These compounds exhibit smectic-C^* (SmC^*), twist-grain-boundary (TGBA for n=10, TGBC for n=11, 12) and cholesteric (N^*) phases. All the phase transitions are first order with small to moderate latent heats. There is a large rounded excess heat capacity peak in the N^* phase that is consistent with the predicted appearance of short-range TGB order (chiral line liquid character). This is analogous to the development of an Abrikosov flux vortex liquid in type-II superconductors. Both the n=11 and 12 homologs exhibit two closely spaced transitions in the region where a single TGBC - N^* transition was expected. This suggests the existence of two thermodynamically distinct TGBC phases. Des exprériences de calorimétrie haute résolution ont été réalisées pour déterminer les chaleurs spécifiques et les chaleurs latentes associées aux transitions de phase des homologues de la série crystal liquide nF_2BTFO_1M_7: 3-fluoro-4[1-methyl-heptyloxy]4'-(4''-alcoxy-2'', 3''-difluorobenzoyloxy)tolanes. Ces produits présentent la phase smectique C^* (SmC^*), les phases à torsion par joint de grain (TGBA pour n=10 et TGBC pour n=11, 12) et la phase cholestérique (N^*). Toutes les transitions de phase sont du premier ordre. La chaleur latente associée à ces transitions est faibles ou modérée. Nous observons, dans la phase N^*, un grand pic arrondi qui est en accord avec les prédictions de l'apparition d'un ordre TGB à courte distance (liquide de ligne de dislocation). Ce phénomène est l'analogue du liquide de vortex dans les supraconducteurs de type II. Les composés n=11 et 12 présentent, dans la région où nous attendions une transition TGBC - N^* unique, deux transitions sur un très faible

  14. Universal phase transition in community detectability under a stochastic block model.

    Science.gov (United States)

    Chen, Pin-Yu; Hero, Alfred O

    2015-03-01

    We prove the existence of an asymptotic phase-transition threshold on community detectability for the spectral modularity method [M. E. J. Newman, Phys. Rev. E 74, 036104 (2006) and Proc. Natl. Acad. Sci. (USA) 103, 8577 (2006)] under a stochastic block model. The phase transition on community detectability occurs as the intercommunity edge connection probability p grows. This phase transition separates a subcritical regime of small p, where modularity-based community detection successfully identifies the communities, from a supercritical regime of large p where successful community detection is impossible. We show that, as the community sizes become large, the asymptotic phase-transition threshold p* is equal to √[p1p2], where pi(i=1,2) is the within-community edge connection probability. Thus the phase-transition threshold is universal in the sense that it does not depend on the ratio of community sizes. The universal phase-transition phenomenon is validated by simulations for moderately sized communities. Using the derived expression for the phase-transition threshold, we propose an empirical method for estimating this threshold from real-world data.

  15. Unconventional phase transitions in liquid crystals

    Science.gov (United States)

    Kats, E. I.

    2017-12-01

    According to classical textbooks on thermodynamics or statistical physics, there are only two types of phase transitions: continuous, or second-order, in which the latent heat L is zero, and first-order, in which L ≠ 0. Present-day textbooks and monographs also mention another, stand-alone type—the Berezinskii-Kosterlitz-Thouless transition, which exists only in two dimensions and shares some features with first- and second-order phase transitions. We discuss examples of non-conventional thermodynamic behavior (i.e., which is inconsistent with the theoretical phase transition paradigm now universally accepted). For phase transitions in smectic liquid crystals, mechanisms for nonconventional behavior are proposed and the predictions they imply are examined.

  16. Controlled formation of anatase and rutile TiO2 thin films by reactive magnetron sputtering

    OpenAIRE

    Rafieian Boroujeni, Damon; Ogieglo, Wojciech; Savenije, Tom; Lammertink, Rob G.H.

    2015-01-01

    We discuss the formation of TiO2 thin films via DC reactive magnetron sputtering. The oxygen concentration during sputtering proved to be a crucial parameter with respect to the final film structure and properties. The initial deposition provided amorphous films that crystallise upon annealing to anatase or rutile, depending on the initial sputtering conditions. Substoichiometric films (TiOx

  17. Relaxation theory of spin-3/2 Ising system near phase transition temperatures

    International Nuclear Information System (INIS)

    Canko, Osman; Keskin, Mustafa

    2010-01-01

    Dynamics of a spin-3/2 Ising system Hamiltonian with bilinear and biquadratic nearest-neighbour exchange interactions is studied by a simple method in which the statistical equilibrium theory is combined with the Onsager's theory of irreversible thermodynamics. First, the equilibrium behaviour of the model in the molecular-field approximation is given briefly in order to obtain the phase transition temperatures, i.e. the first- and second-order and the tricritical points. Then, the Onsager theory is applied to the model and the kinetic or rate equations are obtained. By solving these equations three relaxation times are calculated and their behaviours are examined for temperatures near the phase transition points. Moreover, the z dynamic critical exponent is calculated and compared with the z values obtained for different systems experimentally and theoretically, and they are found to be in good agrement. (general)

  18. Salt exclusion and mycorrhizal symbiosis increase tolerance to NaCl and CaCl2 salinity in ‘Siam Queen’ basil

    Science.gov (United States)

    A study was conducted to evaluate the effects of salinity on growth and nutrient uptake in basil (Ocimum basilicum L.). Plants were fertilized with a complete nutrient solution and exposed to no, low, or moderate levels of salinity from NaCl or CaCl2. Plants in the control and moderate salinity tre...

  19. An Inelastic Neutron Scattering Study of Confined Surface Water on Rutile Nanoparticles

    International Nuclear Information System (INIS)

    Spencer, Elinor; Levchenko, Andrey; Ross, Nancy; Kolesnikov, Alexander I.; Boerio-Goates, Juliana; Woodfield, Brian; Navrotsky, Alexandra; Li, Guangshe

    2009-01-01

    The vibrational density of states (VDOS) for water confined on the surface of rutile-TiO2 nanoparticles has been extracted from low temperature inelastic neutron scattering spectra. Two rutile-TiO2 nanoparticle samples that differ in their respective levels of hydration, namely TiO2 0.37H2O (1) and TiO2 0.22H2O (2) have been studied. The temperature dependency of the heat capacities for the two samples has been quantified from the VDOS. The results from this study are compared with previously reported data for water confined on anatase-TiO2 nanoparticles.

  20. Elastic constants and the structural phase transition in La2-xSrxCuO4

    International Nuclear Information System (INIS)

    Sarrao, J.L.; Lei, Ming; Stekel, A.; Bell, T.M.; Leisure, R.G.; Sham, L.J.; Visscher, W.M.; Migliori, A.; Bussmann-Holder, A.; Tanaka, I.; Kojima, H.

    1991-01-01

    Resonant ultrasound spectroscopy is used to measure the temperature dependence of all six elastic moduli of La 2-x Sr x CuO 4 . A giant softening (> 50% reduction) in the in-plane shear modulus, c 66 , is observed and is attributed to the tetragonal-orthorhombic structural phase transition in this material. This phase transition and the corresponding softening is examined with a simple anharmonic mechanical model and a macroscopic Ginsburg-Landau formalism exploiting the full symmetry of the crystal. 16 refs., 5 figs

  1. Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.

    Science.gov (United States)

    Zakharov, Boris A; Michalchuk, Adam A L; Morrison, Carole A; Boldyreva, Elena V

    2018-03-28

    The thermosalient effect (crystal jumping on heating) attracts much attention as both an intriguing academic phenomenon and in relation to its potential for the development of molecular actuators but its mechanism remains unclear. 1,2,4,5-Tetrabromobenzene (TBB) is one of the most extensively studied thermosalient compounds that has been shown previously to undergo a phase transition on heating, accompanied by crystal jumping and cracking. The difference in the crystal structures and intermolecular interaction energies of the low- and high-temperature phases is, however, too small to account for the large stress that arises over the course of the transformation. The energy is released spontaneously, and crystals jump across distances that exceed the crystal size by orders of magnitude. In the present work, the anisotropy of lattice strain is followed across the phase transition by single-crystal X-ray diffraction, focusing on the structural evolution from 273 to 343 K. A pronounced lattice softening is observed close to the transition point, with the structure becoming more rigid immediately after the phase transition. The diffraction studies are further supported by theoretical analysis of pairwise intermolecular energies and zone-centre lattice vibrations. Only three modes are found to monotonically soften up to the phase transition, with complex behaviour exhibited by the remaining lattice modes. The thermosalient effect is delayed with respect to the structural transformation itself. This can originate from the martensitic mechanism of the transformation, and the accumulation of stress associated with vibrational switching across the phase transition. The finding of this study sheds more light on the nature of the thermosalient effect in 1,2,4,5-tetrabromobenzene and can be applicable also to other thermosalient compounds.

  2. Thermoelectric transport of Se-rich Ag2Se in normal phases and phase transitions

    International Nuclear Information System (INIS)

    Mi, Wenlong; Lv, Yanhong; Qiu, Pengfei; Shi, Xun; Chen, Lidong; Zhang, Tiansong

    2014-01-01

    Small amount of Se atoms are used to tune the carrier concentrations (n H ) and electrical transport in Ag 2 Se. Significant enhancements in power factor and thermoelectric figure of merit (zT) are observed in the compositions of Ag 2 Se 1.06 and Ag 2 Se 1.08 . The excessive Se atoms do not change the intrinsically electron-conducting character in Ag 2 Se. The detailed analysis reveals the experiment optimum carrier concentration in Ag 2 Se is around 5 × 10 18  cm −3 . We also investigate the temperature of maximum zT and the thermoelectric transport during the first order phase transitions using the recently developed measurement system

  3. Magnetic structure and phase transitions of Co1-xMnxCl2.2H2O and Co1-xMnxCl2.2D2O

    International Nuclear Information System (INIS)

    Brueckel, T.; Lippert, M.; Kubo, H.; Zenmyo, K.; Mayer, H.M.; Pfeiffer, F.; Hohlwein, D.; Krimmel, A.

    1995-01-01

    We present neutron diffraction results of the magnetic structure, phase transitions and magnetic short-range order of Co 1-x Mn x Cl 2 .2H 2 O/D 2 O single crystals. For samples in an intermediate composition range, where a spin glass phase exists, we found the coexistence of spin glass and long-range antiferromagnetic order. ((orig.))

  4. Phase transition from strong-coupling expansion

    International Nuclear Information System (INIS)

    Polonyi, J.; Szlachanyi, K.

    1982-01-01

    Starting with quarkless SU(2) lattice gauge theory and using the strong-coupling expansion we calculate the action of the effective field theory which corresponds to the thermal Wilson loop. This effective action makes evident that the quark liberating phase transition traces back to the spontaneous breaking of a global Z(2) symmetry group. It furthermore describes both phases qualitatively. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-06-14

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

  6. High temperature-induced phase transitions in Sr{sub 2}GdRuO{sub 6} complex perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Triana, C.A.; Corredor, L.T.; Landinez Tellez, D.A. [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, Bogota D.C. A.A. 14490 (Colombia); Roa-Rojas, J., E-mail: jroar@unal.edu.co [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, Bogota D.C. A.A. 14490 (Colombia)

    2011-12-15

    Highlights: Black-Right-Pointing-Pointer Crystal structure, thermal expansion and phase transitions at high-temperature of Sr{sub 2}GdRuO{sub 6} perovskite has been investigated. Black-Right-Pointing-Pointer X-ray diffraction pattern at 298 K of Sr{sub 2}GdRuO{sub 6} corresponds to monoclinic perovskite-type structure with P2{sub 1}/n space group. Black-Right-Pointing-Pointer Evolution of X-ray diffraction patterns at high-temperature shows that the Sr{sub 2}GdRuO{sub 6} perovskite suffers two-phase transitions. Black-Right-Pointing-Pointer At 573 K the X-ray diffraction pattern of Sr{sub 2}GdRuO{sub 6} corresponds to monoclinic perovskite-type structure with I2/m space group. Black-Right-Pointing-Pointer At 1273 K the Sr{sub 2}GdRuO{sub 6} perovskite suffers a complete phase-transition from monoclinic I2/m (no. 12) to tetragonal I4/m (no. 87). -- Abstract: The crystal structure behavior of the Sr{sub 2}GdRuO{sub 6} complex perovskite at high-temperature has been investigated over a wide temperature range between 298 K {<=} T {<=} 1273 K. Measurements of X-ray diffraction at room-temperature and Rietveld analysis of the experimental patterns show that this compound crystallizes in a monoclinic perovskite-like structure, which belongs to the P2{sub 1}/n (no. 14) space group and 1:1 ordered arrangement of Ru{sup 5+} and Gd{sup 3+} cations over the six-coordinate M sites. Experimental lattice parameters were obtained to be a =5.8103(5) Angstrom-Sign , b =5.8234(1) Angstrom-Sign , c =8.2193(9) Angstrom-Sign , V = 278.11(2) Angstrom-Sign {sup 3} and angle {beta} = 90.310(5) Degree-Sign . The high-temperature analysis shows the occurrence of two-phase transitions on this material. First, at 573 K it adopts a monoclinic perovskite-type structure with I2/m (no. 12) space group with lattice parameters a = 5.8275(6) Angstrom-Sign , b = 5.8326(3) Angstrom-Sign , c = 8.2449(2) Angstrom-Sign , V = 280.31(3) Angstrom-Sign {sup 3} and angle {beta} = 90.251(3) Degree-Sign . Close

  7. Surface phase transitions in cu-based solid solutions

    Science.gov (United States)

    Zhevnenko, S. N.; Chernyshikhin, S. V.

    2017-11-01

    We have measured surface energy in two-component Cu-based systems in H2 + Ar gas atmosphere. The experiments on solid Cu [Ag] and Cu [Co] solutions show presence of phase transitions on the surfaces. Isotherms of the surface energy have singularities (the minimum in the case of copper solid solutions with silver and the maximum in the case of solid solutions with cobalt). In both cases, the surface phase transitions cause deficiency of surface miscibility: formation of a monolayer (multilayer) (Cu-Ag) or of nanoscale particles (Cu-Co). At the same time, according to the volume phase diagrams, the concentration and temperature of the surface phase transitions correspond to the solid solution within the volume. The method permits determining the rate of diffusional creep in addition to the surface energy. The temperature and concentration dependence of the solid solutions' viscosity coefficient supports the fact of the surface phase transitions and provides insights into the diffusion properties of the transforming surfaces.

  8. Insulator-metal transition in substrate-independent VO2 thin film for phase-change devices.

    Science.gov (United States)

    Taha, Mohammad; Walia, Sumeet; Ahmed, Taimur; Headland, Daniel; Withayachumnankul, Withawat; Sriram, Sharath; Bhaskaran, Madhu

    2017-12-20

    Vanadium has 11 oxide phases, with the binary VO 2 presenting stimuli-dependent phase transitions that manifest as switchable electronic and optical features. An elevated temperature induces an insulator-to-metal transition (IMT) as the crystal reorients from a monoclinic state (insulator) to a tetragonal arrangement (metallic). This transition is accompanied by a simultaneous change in optical properties making VO 2 a versatile optoelectronic material. However, its deployment in scalable devices suffers because of the requirement of specialised substrates to retain the functionality of the material. Sensitivity to oxygen concentration and larger-scale VO 2 synthesis have also been standing issues in VO 2 fabrication. Here, we address these major challenges in harnessing the functionality in VO 2 by demonstrating an approach that enables crystalline, switchable VO 2 on any substrate. Glass, silicon, and quartz are used as model platforms to show the effectiveness of the process. Temperature-dependent electrical and optical characterisation is used demonstrating three to four orders of magnitude in resistive switching, >60% chromic discrimination at infrared wavelengths, and terahertz property extraction. This capability will significantly broaden the horizon of applications that have been envisioned but remained unrealised due to the lack of ability to realise VO 2 on any substrate, thereby exploiting its untapped potential.

  9. Phase separation in the nonequilibrium Verwey transition in magnetite

    Science.gov (United States)

    Randi, F.; Vergara, I.; Novelli, F.; Esposito, M.; Dell'Angela, M.; Brabers, V. A. M.; Metcalf, P.; Kukreja, R.; Dürr, H. A.; Fausti, D.; Grüninger, M.; Parmigiani, F.

    2016-02-01

    We present equilibrium and out-of-equilibrium studies of the Verwey transition in magnetite. In the equilibrium optical conductivity, we find a steplike change at the phase transition for photon energies below about 2 eV. The possibility of triggering a nonequilibrium transient metallic state in insulating magnetite by photo excitation was recently demonstrated by an x-ray study. Here we report a full characterization of the optical properties in the visible frequency range across the nonequilibrium phase transition. Our analysis of the spectral features is based on a detailed description of the equilibrium properties. The out-of-equilibrium optical data bear the initial electronic response associated to localized photoexcitation, the occurrence of phase separation, and the transition to a transient metallic phase for excitation density larger than a critical value. This allows us to identify the electronic nature of the transient state, to unveil the phase transition dynamics, and to study the consequences of phase separation on the reflectivity, suggesting a spectroscopic feature that may be generally linked to out-of-equilibrium phase separation.

  10. ARTICLES: Nonlinear interaction of infrared waves on a VO2 surface at a semiconductor-metal phase transition

    Science.gov (United States)

    Berger, N. K.; Zhukov, E. A.; Novokhatskiĭ, V. V.

    1984-04-01

    The use of a semiconductor-metal phase transition for wavefront reversal of laser radiation was proposed. An investigation was made of nonlinear reflection of CO2 laser radiation at a phase transition in VO2. A three-wave interaction on a VO2 surface was achieved using low-power cw and pulsed CO2 lasers. In the first case, the intensity reflection coefficient was 0.5% for a reference wave intensity of 0.9 W/cm2 and in the second case, it was 42% for a threshold reference wave energy density of 0.6-0.8 mJ/cm2.

  11. Transition zone cells reach G2 phase before initiating elongation in maize root apex

    Directory of Open Access Journals (Sweden)

    M. Victoria Alarcón

    2017-06-01

    Full Text Available Root elongation requires cell divisions in the meristematic zone and cell elongation in the elongation zone. The boundary between dividing and elongating cells is called the transition zone. In the meristem zone, initial cells are continuously dividing, but on the basal side of the meristem cells exit the meristem through the transition zone and enter in the elongation zone, where they stop division and rapidly elongate. Throughout this journey cells are accompanied by changes in cell cycle progression. Flow cytometry analysis showed that meristematic cells are in cycle, but exit when they enter the elongation zone. In addition, the percentage of cells in G2 phase (4C strongly increased from the meristem to the elongation zone. However, we did not observe remarkable changes in the percentage of cells in cell cycle phases along the entire elongation zone. These results suggest that meristematic cells in maize root apex stop the cell cycle in G2 phase after leaving the meristem.

  12. First-Principles Modeling of Polaron Formation in TiO2 Polymorphs.

    Science.gov (United States)

    Elmaslmane, A R; Watkins, M B; McKenna, K P

    2018-06-21

    We present a computationally efficient and predictive methodology for modeling the formation and properties of electron and hole polarons in solids. Through a nonempirical and self-consistent optimization of the fraction of Hartree-Fock exchange (α) in a hybrid functional, we ensure the generalized Koopmans' condition is satisfied and self-interaction error is minimized. The approach is applied to model polaron formation in known stable and metastable phases of TiO 2 including anatase, rutile, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B). Electron polarons are predicted to form in rutile, TiO 2 (H), and TiO 2 (R) (with trapping energies ranging from -0.02 eV to -0.35 eV). In rutile the electron localizes on a single Ti ion, whereas in TiO 2 (H) and TiO 2 (R) the electron is distributed across two neighboring Ti sites. Hole polarons are predicted to form in anatase, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B) (with trapping energies ranging from -0.16 eV to -0.52 eV). In anatase, brookite, and TiO 2 (B) holes localize on a single O ion, whereas in TiO 2 (H) and TiO 2 (R) holes can also be distributed across two O sites. We find that the optimized α has a degree of transferability across the phases, with α = 0.115 describing all phases well. We also note the approach yields accurate band gaps, with anatase, rutile, and brookite within six percent of experimental values. We conclude our study with a comparison of the alignment of polaron charge transition levels across the different phases. Since the approach we describe is only two to three times more expensive than a standard density functional theory calculation, it is ideally suited to model charge trapping at complex defects (such as surfaces and interfaces) in a range of materials relevant for technological applications but previously inaccessible to predictive modeling.

  13. Photo-catalytic studies of transition metal doped titanium dioxide thin films processed by metalorganic decomposition (MOD) method

    Science.gov (United States)

    Talagala, P.; Marko, X.; Padmanabhan, K. R.; Naik, R.; Rodak, D.; Cheng, Y. T.

    2006-03-01

    We have synthesized pure and transition element (Fe, Co and V) doped Titanium oxide thin films of thickness ˜ 350 nm on sapphire, Si, and stainless steel substrates by Metalorganic Decomposition (MOD) method. The films were subsequently annealed at appropriate temperatures ( 500-750C) to obtain either anatase or the rutile phase of TiO2. Analysis of the composition of the films were performed by energy dispersive X-ray(EDAX) and Rutherford backscattering spectrometry(RBS). Ion channeling was used to identify possible epitaxial growth of the films on sapphire. Both XRD and Raman spectra of the films exhibit that the films annealed at 550C are of anatase phase, while those annealed at 700C seem to prefer a rutile structure. The water contact angle measurements of the films before and after photoactivation, demonstrate a significant reduction in the contact angle for the anatase phase. However, the variation in contact angle was observed for films exposed to UV (<10^o-30^o) and dark (25^o-50^o). Films doped with Fe show a trend towards lower contact angle than those doped with Co. Results with films doped with V will also be included.

  14. On the nature of phase transitions in the tetragonal tungsten bronze GdK2Nb5O15 ceramics

    International Nuclear Information System (INIS)

    Gagou, Y.; Lukyanchuk, I.; El Marssi, M.; Amira, Y.; Mezzane, D.; Courty, M.; Masquelier, C.; Yuzyuk, Yu. I.

    2014-01-01

    Phase transitions in gadolinium potassium niobate GdK 2 Nb 5 O 15 (GKN) ceramics have been investigated by x-ray diffraction, dielectric susceptibility, differential scanning calorimetry, and Raman scattering. The results of our complementary studies show that GKN exhibits two phase transitions at T c1  = 238 °C and T c2  = 375 °C attributed to the ferroelectric-antiferroelectric-paraelectric (FE-AFE-PE) phase transitions. According to the x-ray diffraction analysis, the FE and PE phases were refined in the polar P4bm and centrosymmetric P4/mbm space groups. For the intermediate phase, the structure is refined in the space group P4nc with doubling of the c unit cell parameter, which is compatible with an AFE phase. This result was confirmed by Raman spectroscopy since new low-frequency lines are activated in the AFE phase due to the Brillouin zone-folding effect, typical for the modulated phases. The presence of the AFE phase between the FE and PE phases and the complex nature of tetragonal tungsten bronze crystal structure can explain the large thermal hysteresis observed at the FE-AFE transition between heating and cooling cycle and the strong depression of the Curie-Weiss temperature T 0 . The semi-phenomenological Ising-like model based on the obtained experimental data is proposed to account for the observed FE-AFE-PE transition sequence

  15. Structural phase transitions and Huang scattering

    International Nuclear Information System (INIS)

    Yamada, Yasusada

    1980-01-01

    The usefulness of the application of the concept of Huang scattering to the understandings of the origin of diffuse scatterings near structural phase transitions are discussed. It is pointed out that in several phase transitions, the observed diffuse scatterings can not be interpreted in terms of critical fluctuations of the order parameters associated with the structural phase transitions, and that they are rather interpreted as Huang scattering due to random distribution of individual order parameter which is 'dressed' by strain fields. Examples to show effective applications of this concept to analyze the experimental X-ray data and whence to understand microscopic mechanisms of structural phase transitions are presented. (author)

  16. First-principles study of structural phase transition, electronic, elastic and thermodynamic properties of C15-type Laves phase TiCr2 under pressure

    Science.gov (United States)

    He, Li-Zhi; Zhu, Jun; Zhang, Lin

    2018-02-01

    Phase transition of TiCr2 in C15 (MgCu2), C36 (MgNi2), C14 (MgZn2) structures have been studied by using the projector augmented wave method. It is found that C15-type is the most stable structure, which agrees with the results of Chen et al. At 0 K, the phase boundary of C15 to C36 is 207.79 GPa, and the phase transition from C36 to C14 is 265.61 GPa. Both the transition pressures decrease with increasing temperature. Phonon dispersion and elastic constants are calculated and found that C15-type TiCr2 is mechanically stable according to the elastic stability criteria and phonon dispersion analysis. Moreover, the pressure and temperature dependence of the specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is consistent with the report of A. sari et al., however, it is far from the results of B. Mayer et al. and Chen et al.

  17. Quantum phase transitions between a class of symmetry protected topological states

    Energy Technology Data Exchange (ETDEWEB)

    Tsui, Lokman; Jiang, Hong-Chen; Lu, Yuan-Ming; Lee, Dung-Hai

    2015-07-01

    The subject of this paper is the phase transition between symmetry protected topological states (SPTs). We consider spatial dimension d and symmetry group G so that the cohomology group, Hd+1(G,U(1)), contains at least one Z2n or Z factor. We show that the phase transition between the trivial SPT and the root states that generate the Z2n or Z groups can be induced on the boundary of a (d+1)-dimensional View the MathML source-symmetric SPT by a View the MathML source symmetry breaking field. Moreover we show these boundary phase transitions can be “transplanted” to d dimensions and realized in lattice models as a function of a tuning parameter. The price one pays is for the critical value of the tuning parameter there is an extra non-local (duality-like) symmetry. In the case where the phase transition is continuous, our theory predicts the presence of unusual (sometimes fractionalized) excitations corresponding to delocalized boundary excitations of the non-trivial SPT on one side of the transition. This theory also predicts other phase transition scenarios including first order transition and transition via an intermediate symmetry breaking phase.

  18. VO2 thin films synthesis for collaborators and various applications.

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Raegan Lynn [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Clem, Paul G. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

    2016-11-01

    Vanadium dioxide (VO2) is an attractive material for a variety of applications due to its metal-to-insulator transition (MIT) observed at modest temperatures. This transition takes VO2 from its low temperature insulating monoclinic phase to a high temperature (above 68°C) metallic rutile phase. This transition gives rise to a change in resistivity up to 5 orders of magnitude and a change in complex refractive index (especially at IR wavelengths), which is of interest for radar circuit protection and tunable control of infrared signature. Recently, collaborations have been initiated between CINT scientists and external university programs. The Enhanced Surveillance funds help fund this work which enabled synthesis of VO2 films for several collaborations with internal and external researchers.

  19. Superconducting phase transition in STM tips

    Energy Technology Data Exchange (ETDEWEB)

    Eltschka, Matthias; Jaeck, Berthold; Assig, Maximilian; Etzkorn, Markus; Ast, Christian R. [Max Planck Institute for Solid State Research, Stuttgart (Germany); Kern, Klaus [Max Planck Institute for Solid State Research, Stuttgart (Germany); Ecole Polytechnique Federale de Lausanne (Switzerland)

    2015-07-01

    The superconducting properties of systems with dimensions comparable to the London penetration depth considerably differ from macroscopic systems. We have studied the superconducting phase transition of vanadium STM tips in external magnetic fields. Employing Maki's theory we extract the superconducting parameters such as the gap or the Zeeman splitting from differential conductance spectra. While the Zeeman splitting follows the theoretical description of a system with s=1/2 and g=2, the superconducting gaps as well as the critical fields depend on the specific tip. For a better understanding of the experimental results, we solve a one dimensional Usadel equation modeling the superconducting tip as a cone with the opening angle α in an external magnetic field. We find that only a small region at the apex of the tip is superconducting in high magnetic fields and that the order of the phase transition is directly determined by α. Further, the spectral broadening increases with α indicating an intrinsic broadening mechanism due to the conical shape of the tip. Comparing these calculations to our experimental results reveals the order of the superconducting phase transition of the STM tips.

  20. Neutron and x-ray scattering studies of ferroelectric phase transitions

    International Nuclear Information System (INIS)

    Dolling, G.

    1982-08-01

    The subject of ferroelectric type phase transitions is introduced by means of examples of two main classes (a) displacive transitions, e.g. KNbO 3 , and (b) order-disorder transitions, e.g. NaNO 2 . The significance of crystal structure and crystal dynamics (i.e. the phonon dispersion relations) for ferroelectric behaviour is emphasized. The chief methods for structure determination are x-ray and neutron diffraction, while the most powerful of all techniques for studying phonon properties is that of coherent inelastic neutron scattering. The most useful type of neutron spectrometer for phase transition studies, the triple axis crystal spectrometer, is discussed in detail. The history of the soft mode theory of displacive phase transitions, and its application to the antiferroelectric and 'almost ferroelectric' transitions in SrTiO 3 , provides an introduction to more recent developments in this area, including over-damped soft modes, central peaks and critical scattering, incommensurate phase transitions (e.g. K 2 SeO 4 ), amplitudons, phasons and finally solitions. The treatment throughout is descriptive and introductory, designed for graduate students

  1. Characterization of Ti6Al7Nb alloy foams surface treated in aqueous NaOH and CaCl2 solutions.

    Science.gov (United States)

    Bütev, Ezgi; Esen, Ziya; Bor, Şakir

    2016-07-01

    Ti6Al7Nb alloy foams having 53-73% porosity were manufactured via evaporation of magnesium space holders. A bioactive 1µm thick sodium hydrogel titanate layer, NaxH2-xTiyO2y+1, formed after 5M NaOH treatment, was converted to crystalline sodium titanate, Na2TiyO2y+1, as a result of post-heat treatment. On the other hand, subsequent CaCl2 treatment of NaOH treated specimens induced calcium titanate formation. However, heat treatment of NaOH-CaCl2 treated specimens led to the loss of calcium and disappearance of the titanate phase. All of the aforementioned surface treatments reduced yield strengths due to the oxidation of the cell walls of the foams, while elastic moduli remained mostly unchanged. Accordingly, equiaxed dimples seen on the fracture surfaces of as-manufactured foams turned into relatively flat and featureless fracture surfaces after surface treatments. On the other hand, Ca- and Na-rich coating preserved their mechanical stabilities and did not spall during fracture. The relation between mechanical properties of foams and macro-porosity fraction were found to obey a power law. The foams with 63 and 73% porosity met the desired biocompatibility requirements with fully open pore structures and elastic moduli similar to that of bone. In vitro tests conducted in simulated body fluid (SBF) showed that NaOH-heat treated surfaces exhibit the highest bioactivity and allow the formation of Ca-P rich phases having Ca/P ratio of 1.3 to form within 5 days. Although Ca-P rich phases formed only after 15 days on NaOH-CaCl2 treated specimens, the Ca/P ratio was closer to that of apatite found in bone. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Investigation of possible phase transition of the frustrated spin-1/2 J 1-J 2-J 3 model on the square lattice.

    Science.gov (United States)

    Hu, Ai-Yuan; Wang, Huai-Yu

    2017-09-05

    The frustrated spin-1/2 J 1 -J 2 -J 3 antiferromagnet with exchange anisotropy on the two-dimensional square lattice is investigated. The exchange anisotropy is presented by η with 0 ≤ η J 1 , J 2 , J 3 and anisotropy on the possible phase transition of the Néel state and collinear state are studied comprehensively. Our results indicate that for J 3  > 0 there are upper limits [Formula: see text] and η c values. When 0 J 3  ≤ [Formula: see text] and 0 ≤ η ≤ η c , the Néel and collinear states have the same order-disorder transition point at J 2  = J 1 /2. Nevertheless, when the J 3 and η values beyond the upper limits, it is a paramagnetic phase at J 2  = J 1 /2. For J 3  J 2  = J 1 /2. Therefore, for J 2  = J 1 /2, under such parameters, a first-order phase transition between the two states for these two cases below the critical temperatures may occur. When J 2  ≠ J 1 /2, the Néel and collinear states may also exist, while they have different critical temperatures. When J 2  > J 1 /2, a first-order phase transition between the two states may also occur. However, for J 2  J 1 /2, the Néel state is always more stable than the collinear state.

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

    Science.gov (United States)

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

    2016-11-01

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

  4. A Study of the Spin-State Transition and Phase Transformation in [Fe(bpp)(2)][CF(3)SO(3)](2).H(2)O and [Fe(bpp)(2)][BF(4)](2) Using Mn(2+) Electron Spin Resonance.

    Science.gov (United States)

    Sung, Raymond C. W.; McGarvey, Bruce R.

    1999-08-09

    X-band ESR powder studies have been done on the spin transition in Mn(2+)-doped [Fe(bpp)(2)][CF(3)SO(3)](2).H(2)O and [Fe(bpp)(2)][BF(4)](2) (bpp = 2,6-bis(pyrazol-3-yl) pyridine). The change in D value of Mn(2+) during the thermally induced high-spin (HS) low-spin (LS) transition shows that the spin transition is accompanied by a phase transformation involving a domain mechanism. Irradiation experiments at 77 K have shown that a LS --> HS spin change occurs without a change in the crystalline phase. The rate of the change from the HS phase to the LS phase in the vicinity of 100 K has been measured and is found to be the same as that measured for the corresponding spin change obtained from Mössbauer spectroscopy and magnetic susceptibility studies.

  5. Finite temperature susy GUT phase transitions determined by radiative corrections

    International Nuclear Information System (INIS)

    Kripfganz, J.; Perlt, H.

    1983-02-01

    Studying the 2-loop perturbative contribution to the free energy of grand unified theories a sequence of phase transitions is found, with SU(3)xSU(2)xU(1) being the prefered low temperature phase. The transition temperatures are still within the weak coupling regime. (author)

  6. Modern theories of phase transitions

    International Nuclear Information System (INIS)

    Rajaraman, R.

    1979-01-01

    Modern applications of the ideas of phase transitions to nuclear systems and the modern techniques as applied to familiar phase transitions in solid-state physics are discussed with illustrations. The phenomenon of pion condensation in nuclei and neutron stars, is presented as an example of phase transitions in nuclear systems. The central physical ideas behind this subject as well as techniques used to tackle it are broadly summarised. It is pointed out that unlike familiar examples of ferromagnetism or superconductivity, the order parameter here has spatial variation even in the ground state. Possible experimental consequences are discussed. As an example of the second category, the use of renormalisation group techniques in solid state physics is reviewed. The basic idea behind the renormalisation group in the infra-red (thermodynamic) limit is presented. The observed universality and scaling of critical exponents in second order phase transitions is explained in a model-independent way. (auth.)

  7. Preparation of Ferrotitanium Alloys by Electrolysis-Assisted Calciothermic Reduction of Ilmenite in Equimolar CaCl2-NaCl Electrolyte: Effect of Calcium Oxide

    Science.gov (United States)

    Zhou, Zhongren; Zhang, Yingjie; Hua, Yixin; Xu, Cunying; Dong, Peng; Zhang, Qibo; Wang, Ding

    2018-04-01

    The effect of CaO content on the preparation of ferrotitanium alloys from ilmenite with the method of the electrolysis-assisted calciothermic reduction has been investigated by use of ilmenite powders as raw materials that positions them next to the cathodic molybdenum plate, equimolar CaCl2-NaCl molten salt with 2-7 mol.% CaO as electrolyte and graphite as anode at 700°C with cell voltage of 2.8 V under argon atmosphere. It is demonstrated that increasing the reactant CaO content is beneficial to the calciothermic reduction of ilmenite and the intermediate CaTiO3. Experimental results also show that after 14 h of calciothermic reduction process, the products are ferrotitanium alloys and the specific energy consumption is only about 10.21 kWh kg-1 when adding 5 mol.% CaO into equimolar CaCl2-NaCl molten salt and approximately 14.40 kWh kg-1 when CaO content is increased to 7 mol.%.

  8. Method for calculating solid-solid phase transitions at high temperature: An application to N2O

    International Nuclear Information System (INIS)

    Kuchta, B.; Etters, R.D.

    1992-01-01

    Two similar techniques for calculating solid-solid phase transitions at high temperatures are developed, where the contribution of the entropy may be a decisive factor. They utilize an artificial reversible path from one phase to another by application of a control parameter. Thermodynamic averages are calculated using constant-volume and constant-pressure Monte Carlo techniques. An application to N 2 O at room temperature shows that the cubic Pa3 to orthorhombic Cmca transition occurs near 4.9-GPa pressure, very close to the value calculated at very low temperatures. These results support experimental evidence that the transition pressure is virtually independent of temperature

  9. Transmission electron microscope studies of phase transitions in single crystals and ceramics of ferroelectric Pb(Sc1/2Ta1/2)O3

    International Nuclear Information System (INIS)

    Baba-Kishi, K.Z.; Barber, D.J.

    1990-01-01

    An account is given of transmission electron microscope investigations of the phase transitions in single crystals and ceramics of the complex perovskite-structured ferroelectric 'relaxor' compound Pb(Sc 1/2 Ta 1/2 )O 3 . The crystal symmetries pertaining to both the non-polar paraelectric (PE) and polar ferroelectric (FE) states have been studied by the technique of convergent-beam electron diffraction. A new phase transition has been discovered in the temperature range for which the FE and PE states coexist. The new phase transition is interpreted as the creation of a modulated antiferroelectric state, and this is viewed as marking a departure from relaxor behaviour towards more 'normal' ferroelectric behaviour. (orig.)

  10. EXAFS and XPS Study of Rutile-Type Difluorides of First-Row Transition Metals

    International Nuclear Information System (INIS)

    Murai, Kei-ichiro; Suzuki, Yohei; Moriga, Toshihiro; Yoshiasa, Akira

    2007-01-01

    Although most rutile-type difluorides (MnF2, CoF2 and NiF2) have a positive thermal expansion coefficient, FeF2 has a negative thermal expansion (NTE) along the c-axis in the high temperature region. In this study, we give an explanation of that behavior with Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Photoelectron Spectroscopy (XPS) techniques. From EXAFS results, it has become apparent that the length of the share-edge (Fe-Fe) of FeF6 octahedra increased with the rise of temperature in the high temperature region. We have revealed that the force constant between nearest neighbor atoms (Fe-F) was much larger than that between second-nearest neighbor atoms (Fe-Fe) in FeF2. In XPS measurements, it was discovered that the peak of F 1s of FeF2 was located at the lowest binding energy position as compared to that of other difluorides. This means that the charge density around the F atom in FeF2 was higher than that in other difluorides. It follows from this that the share-edge repulsive force in FeF2 is larger than that in other difluorides. On account of the large repulsive force and the large force constant between nearest neighbor atoms, Fe atoms are attracted to share-edge with the rise of temperature

  11. D-sorbitol-induced phase control of TiO2 nanoparticles and its application for dye-sensitized solar cells

    Science.gov (United States)

    Shaikh, Shoyebmohamad F.; Mane, Rajaram S.; Min, Byoung Koun; Hwang, Yun Jeong; Joo, Oh-Shim

    2016-02-01

    Using a simple hydrothermal synthesis, the crystal structure of TiO2 nanoparticles was controlled from rutile to anatase using a sugar alcohol, D-sorbitol. Adding small amounts of D-sorbitol to an aqueous TiCl4 solution resulted in changes in the crystal phase, particle size, and surface area by affecting the hydrolysis rate of TiCl4. These changes led to improvements of the solar-to-electrical power conversion efficiency (η) of dye-sensitized solar cells (DSSC) fabricated using these nanoparticles. A postulated reaction mechanism concerning the role of D-sorbitol in the formation of rutile and anatase was proposed. Fourier-transform infrared spectroscopy, 13C NMR spectroscopy, and dynamic light scattering analyses were used to better understand the interaction between the Ti precursor and D-sorbitol. The crystal phase and size of the synthesized TiO2 nanocrystallites as well as photovoltaic performance of the DSSC were examined using X-ray diffraction, Raman spectroscopy, field-emission scanning electron microscopy, high-resolution transmission electron microscopy, and photocurrent density-applied voltage spectroscopy measurement techniques. The DSSC fabricated using the anatase TiO2 nanoparticles synthesized in the presence of D-sorbitol, exhibited an enhanced η (6%, 1.5-fold improvement) compared with the device fabricated using the rutile TiO2 synthesized without D-sorbitol.

  12. The effects of antimony doping on the surface structure of rutile TiO2(110)

    International Nuclear Information System (INIS)

    Bechstein, Ralf; Schuette, Jens; Kuehnle, Angelika; Kitta, Mitsunori; Onishi, Hiroshi

    2009-01-01

    Titanium dioxide represents a very important wide bandgap photocatalyst that is known to be sensitized to visible light by transition metal doping. Antimony doping has been demonstrated to provide photocatalytic activity when codoped with chromium at an optimum dopant ratio [Sb]/[Cr] of about 1.5. Here, the role of antimony doping on the surface structure of rutile TiO 2 (110) is studied using non-contact atomic force microscopy (NC-AFM) under ultra-high vacuum conditions. At first glance, the surface structure of antimony-doped TiO 2 (110) resembles the structure of pristine TiO 2 (110). However, in contrast to what is found in pristine TiO 2 (110), a dense layer of protruding features is observed upon antimony doping, which is tentatively ascribed to antimony-rich clusters. Moreover, homogeneously distributed holes are found on the surface, which differ in depth and shape depending on the preparation conditions. Holes with depths ranging from a few up to more than a hundred monatomic steps are observed. These holes are explained by surface segregation of antimony during annealing, as the ionic radius of Sb 3+ is considerably larger than the ionic radius of Ti 4+ . Our finding provides an indication of why an antimony concentration larger than the optimum ratio results in decreased photocatalytic activity. Moreover, controlling annealing temperature seems to constitute a promising strategy for creating nanosized holes on TiO 2 surfaces.

  13. Fabrikasi Dye Sensitized Solar Cell (DSSC Berdasarkan Fraksi Volume TiO2 Anatase-Rutile dengan Garcinia mangostana dan Rhoeo Spathacea sebagai Dye Fotosensitizer

    Directory of Open Access Journals (Sweden)

    Sustia Agustini

    2013-09-01

    Full Text Available Sejak pertama kali dikembangkan, usaha untuk meningkatkan efisiensi Dye Sensitized Solar Cell (DSSC terus dilakukan. Mulai dari pemilihan bahan pewarna, jenis semikonduktor yang digunakan, desain counter elektroda, struktur sandwich atau yang lainnya. Anatase dan rutile adalah fase dari TiO2 yang sering digunakan untuk fabrikasi DSSC. Penelitian ini menggunakan kulit manggis dan Rhoeo spathacea yang diekstrak menggunakan ethanol sebagai pewarna alami yang mengandung antosianin. Pewarna tersebut dikarakterisasi menggunakan UV-Vis dan FTIR, dan menunjukkan absorpsi pada panjang gelombang 392 nm untuk kulit manggis dan 413 nm untuk Rhoeo spathacea. TiO2 disintesis menggunakan metode co-precipitation. Ukuran partikel yang dihasilkan adalah 11 nm untuk anatase and 54,5 nm untuk rutile dengan menggunakan persamaan Scherrer. DSSC difabrikasi dengan variasi fraksi volume TiO2 anatase dan rutile. DSSC diuji dibawah cahaya matahari dengan daya sebesar 17 mW/cm2. Kurva arus-tegangan (I-V DSSC yang dihasilkan fraksi volume 75%:25% memperlihatkan hasil terbaik dibanding yang lain. Efisiensi tertinggi adalah 0.037% dan 0.013% dihasilkan oleh DSSC dengan pewarna alami dari kulit manggis dan Rhoeo spathacea.

  14. Dynamics of a quantum phase transition

    International Nuclear Information System (INIS)

    Zurek, W.H.

    2005-01-01

    We present two approaches to the non-equilibrium dynamics of a quench-induced phase transition in quantum Ising model. First approach retraces steps of the standard calculation to thermodynamic second order phase transitions in the quantum setting. The second calculation is purely quantum, based on the Landau-Zener formula for transition probabilities in processes that involve avoided level crossings. We show that the two approaches yield compatible results for the scaling of the defect density with the quench rate. We exhibit similarities between them, and comment on the insights they give into dynamics of quantum phase transitions. (author)

  15. Structural phase transition and erasable optically memorized effect in layered γ-In2Se3 crystals

    International Nuclear Information System (INIS)

    Ho, Ching-Hwa; Chen, Ying-Cen; Pan, Chia-Chi

    2014-01-01

    We have grown In 2 Se 3 layered-type crystals using chemical vapor transport method with ICl 3 as the transport agent. The as-grown crystals show two different color groups of black shiny for α-phase In 2 Se 3 and red to yellow for γ-phase In 2 Se 3 . High-resolution transmission electron micro scopy verifies crystalline state and structural polytype of the as-grown In 2 Se 3 . The results indicate that the α-In 2 Se 3 crystals present more crystalline states than those of the other amorphous γ-In 2 Se 3 . The amorphous effect on the advancing of optoelectronic property of γ-In 2 Se 3 shows erasable optical-memorized effect in the disordered and polycrystalline γ-In 2 Se 3 layers. Laser-induced photodarkening and annealed-recovery test verified that a reversible structural-phase transition of γ↔α can occur inside the γ-In 2 Se 3 . Thermoreflectance and Raman scattering measurements are carried out to identify the inter-phase transformation of the γ-In 2 Se 3 polycrystals using different heat treatments. Direct band gaps and Raman vibration modes for the γ- and α-In 2 Se 3 crystalline phases are, respectively, characterized and identified. The character of γ↔α inter-phase transition promotes feasible optical and optoelectronic applications of the γ-In 2 Se 3 material in optical memory, optics, and solar-energy devices

  16. Structural phase transition and erasable optically memorized effect in layered γ-In2Se3 crystals

    Science.gov (United States)

    Ho, Ching-Hwa; Chen, Ying-Cen; Pan, Chia-Chi

    2014-01-01

    We have grown In2Se3 layered-type crystals using chemical vapor transport method with ICl3 as the transport agent. The as-grown crystals show two different color groups of black shiny for α-phase In2Se3 and red to yellow for γ-phase In2Se3. High-resolution transmission electron micro scopy verifies crystalline state and structural polytype of the as-grown In2Se3. The results indicate that the α-In2Se3 crystals present more crystalline states than those of the other amorphous γ-In2Se3. The amorphous effect on the advancing of optoelectronic property of γ-In2Se3 shows erasable optical-memorized effect in the disordered and polycrystalline γ-In2Se3 layers. Laser-induced photodarkening and annealed-recovery test verified that a reversible structural-phase transition of γ↔α can occur inside the γ-In2Se3. Thermoreflectance and Raman scattering measurements are carried out to identify the inter-phase transformation of the γ-In2Se3 polycrystals using different heat treatments. Direct band gaps and Raman vibration modes for the γ- and α-In2Se3 crystalline phases are, respectively, characterized and identified. The character of γ↔α inter-phase transition promotes feasible optical and optoelectronic applications of the γ-In2Se3 material in optical memory, optics, and solar-energy devices.

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

    Science.gov (United States)

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

    2017-10-01

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

  18. Origin of the phase transition in lithiated molybdenum disulfide

    KAUST Repository

    Cheng, Yingchun

    2014-11-25

    Phase transitions and phase engineering in two-dimensional MoS2 are important for applications in electronics and energy storage. By in situ transmission electron microscopy, we find that H-MoS2 transforms to T-LiMoS2 at the early stages of lithiation followed by the formation of Mo and Li2S phases. The transition from H-MoS2 to T-LiMoS2 is explained in terms of electron doping and electron - phonon coupling at the conduction band minima. Both are essential for the development of two-dimensional semiconductor-metal contacts based on MoS2 and the usage of MoS2 as anode material in Li ion batteries. (Figure Presented).

  19. Absolute band structure determination on naturally occurring rutile with complex chemistry: Implications for mineral photocatalysis on both Earth and Mars

    Science.gov (United States)

    Li, Yan; Xu, Xiaoming; Li, Yanzhang; Ding, Cong; Wu, Jing; Lu, Anhuai; Ding, Hongrui; Qin, Shan; Wang, Changqiu

    2018-05-01

    Rutile is the most common and stable form of TiO2 that ubiquitously existing on Earth and other terrestrial planets like Mars. Semiconducting mineral such as rutile-based photoredox reactions have been considered to play important roles in geological times. However, due to the inherent complexity in chemistry, the precision determination on band structure of natural rutile and the theoretical explanation on its solar-driven photochemistry have been hardly seen yet. Considering the multiple minor and trace elements in natural rutile, we firstly obtained the single-crystal crystallography, mineralogical composition and defects characteristic of the rutile sample by using both powder and single crystal X-ray diffraction, electron microprobe analysis and X-ray photoelectron spectroscopy. Then, the band gap was accurately determined by synchrotron-based O K-edge X-ray absorption and emission spectra, which was firstly applied to natural rutile due to its robustness on compositions and defects. The absolute band edges of the rutile sample was calculated by considering the electronegativity of the atoms, band gap and point of zero charge. Besides, after detecting the defect energy levels by photoluminescence spectra, we drew the schematic band structure of natural rutile. The band gap (2.7 eV) of natural rutile was narrower than that of synthetic rutile (3.0 eV), and the conduction and valence band edges of natural rutile at pH = pHPZC were determined to be -0.04 V and 2.66 V (vs. NHE), respectively. The defect energy levels located at nearly the middle position of the forbidden band. Further, we used theoretical calculations to verify the isomorphous substitution of Fe and V for Ti gave rise to the distortion of TiO6 octahedron and created vacancy defects in natural rutile. Based on density functional theory, the narrowed band gap was interpreted to the contribution of Fe-3d and V-3d orbits, and the defect energy state was formed by hybridization of O-2p and Fe/V/Ti-3d

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1988-12-01

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

  1. The effect of CaCl2 on growth rate, wood decay and oxalic acid accumulation in Serpula lacrymans and related brown-rot fungi

    DEFF Research Database (Denmark)

    Hastrup, Anne Christine Steenkjær; Jensen, Bo; Clausen, Carol. A.

    2006-01-01

    The dry rot fungus, Serpula lacrymans, is one of the most destructive copper-tolerant fungi causing timber decay in buildings in temperate regions. Calcium and oxalic acid have been shown to play important roles in the mechanism of wood decay. The effect of calcium on growth and decay was evaluated...... for 12 strains of S. lacrymans and compared to five brown-rot fungi. This was done by treating copper citrate (CC)-treated Southern yellow pine (SYP) wood with a CaCl2 solution and estimating the decay rate and amount of soluble oxalic acid in an ASTM soil block test. Decay by S. lacrymans was found....... In summary, a marked decrease was observed in the decay capacity of S. lacrymans in pine treated with CC+CaCl2. The amount of soluble oxalic acid was measured in CC-treated blocks and blocks also treated with CaCl2. Of the comparative brown-rot fungi, both Antrodia vaillantii (TFFH 294) and Postia placenta...

  2. Phase transitions in a lattice population model

    International Nuclear Information System (INIS)

    Windus, Alastair; Jensen, Henrik J

    2007-01-01

    We introduce a model for a population on a lattice with diffusion and birth/death according to 2A→3A and A→Φ for a particle A. We find that the model displays a phase transition from an active to an absorbing state which is continuous in 1 + 1 dimensions and of first-order in higher dimensions in agreement with the mean field equation. For the (1 + 1)-dimensional case, we examine the critical exponents and a scaling function for the survival probability and show that it belongs to the universality class of directed percolation. In higher dimensions, we look at the first-order phase transition by plotting a histogram of the population density and use the presence of phase coexistence to find an accurate value for the critical point in 2 + 1 dimensions

  3. Structural phase transitions in the ordered double perovskite Sr2MnTeO6

    International Nuclear Information System (INIS)

    Ortega-San Martin, L; Chapman, J P; Hernandez-Bocanegra, E; Insausti, M; Arriortua, M I; Rojo, T

    2004-01-01

    The crystal structure of the ordered double perovskite Sr 2 MnTeO 6 has been refined at ambient temperature from high resolution neutron and x-ray powder diffraction data in the monoclinic space group P 12 1 /n 1 with a 5.7009(1) A, b = 5.6770(1) A, c = 8.0334(1) A and β = 90.085(1) deg. This represents a combination of in-phase (+) and out-of-phase (-) rotations of virtually undistorted MnO 6 and TeO 6 octahedra in the (-+) sense about the axes of the ideal cubic perovskite. High temperature x-ray powder diffraction shows three structural phase transitions at approximately 250, 550 and 675 deg. C, each corresponding to the disappearance of rotations about one of these axes. The first transition was analysed by differential scanning calorimetry and showed a thermal hysteresis with an enthalpy of 0.55 J g -1 . We propose the (P12 1 /n1 → I12/m1 → I4/m → Fm3barm) sequence of structural transitions which has not been previously reported for a double perovskite oxide

  4. Crystal phase evolution of TiO2 nanoparticles with reaction time in acidic solutions studied via freeze-drying method

    International Nuclear Information System (INIS)

    Shin, Hyunho; Jung, Hyun Suk; Hong, Kug Sun; Lee, Jung-Kun

    2005-01-01

    The crystal phase evolution of TiO 2 nanoparticles, during hydrolysis and condensation of titanium tetraisopropoxide, was quenched at various reaction times by a freeze-drying method, followed by various characterizations. Three types of solutions with different acid input times were studied: (1) addition in infinite time (no addition) (2) addition at 24h after the hydrolysis/condensation reaction started, and (3) addition from the beginning of the reaction. The acid-free solution yielded amorphous TiO 2 , which transformed to anatase very slowly. The acid input in 24h resulted in a fast transformation of amorphous to a metastable anatase having a highly distorted atomic arrangement: thereby its transformation to a more stable phase, rutile, was suitable. The acid addition from the beginning of the reaction yielded the formation of a relatively stable anatase from the hydrolysis seed, thereby the subsequent transformation to rutile was sluggish

  5. Phase transitions in finite systems

    Energy Technology Data Exchange (ETDEWEB)

    Chomaz, Ph. [Grand Accelerateur National d' Ions Lourds (GANIL), DSM-CEA / IN2P3-CNRS, 14 - Caen (France); Gulminelli, F. [Caen Univ., 14 (France). Lab. de Physique Corpusculaire

    2002-07-01

    In this series of lectures we will first review the general theory of phase transition in the framework of information theory and briefly address some of the well known mean field solutions of three dimensional problems. The theory of phase transitions in finite systems will then be discussed, with a special emphasis to the conceptual problems linked to a thermodynamical description for small, short-lived, open systems as metal clusters and data samples coming from nuclear collisions. The concept of negative heat capacity developed in the early seventies in the context of self-gravitating systems will be reinterpreted in the general framework of convexity anomalies of thermo-statistical potentials. The connection with the distribution of the order parameter will lead us to a definition of first order phase transitions in finite systems based on topology anomalies of the event distribution in the space of observations. Finally a careful study of the thermodynamical limit will provide a bridge with the standard theory of phase transitions and show that in a wide class of physical situations the different statistical ensembles are irreducibly inequivalent. (authors)

  6. Phase transitions in finite systems

    International Nuclear Information System (INIS)

    Chomaz, Ph.; Gulminelli, F.

    2002-01-01

    In this series of lectures we will first review the general theory of phase transition in the framework of information theory and briefly address some of the well known mean field solutions of three dimensional problems. The theory of phase transitions in finite systems will then be discussed, with a special emphasis to the conceptual problems linked to a thermodynamical description for small, short-lived, open systems as metal clusters and data samples coming from nuclear collisions. The concept of negative heat capacity developed in the early seventies in the context of self-gravitating systems will be reinterpreted in the general framework of convexity anomalies of thermo-statistical potentials. The connection with the distribution of the order parameter will lead us to a definition of first order phase transitions in finite systems based on topology anomalies of the event distribution in the space of observations. Finally a careful study of the thermodynamical limit will provide a bridge with the standard theory of phase transitions and show that in a wide class of physical situations the different statistical ensembles are irreducibly inequivalent. (authors)

  7. A 0.2 V Micro-Electromechanical Switch Enabled by a Phase Transition.

    Science.gov (United States)

    Dong, Kaichen; Choe, Hwan Sung; Wang, Xi; Liu, Huili; Saha, Bivas; Ko, Changhyun; Deng, Yang; Tom, Kyle B; Lou, Shuai; Wang, Letian; Grigoropoulos, Costas P; You, Zheng; Yao, Jie; Wu, Junqiao

    2018-04-01

    Micro-electromechanical (MEM) switches, with advantages such as quasi-zero leakage current, emerge as attractive candidates for overcoming the physical limits of complementary metal-oxide semiconductor (CMOS) devices. To practically integrate MEM switches into CMOS circuits, two major challenges must be addressed: sub 1 V operating voltage to match the voltage levels in current circuit systems and being able to deliver at least millions of operating cycles. However, existing sub 1 V mechanical switches are mostly subject to significant body bias and/or limited lifetimes, thus failing to meet both limitations simultaneously. Here 0.2 V MEM switching devices with ≳10 6 safe operating cycles in ambient air are reported, which achieve the lowest operating voltage in mechanical switches without body bias reported to date. The ultralow operating voltage is mainly enabled by the abrupt phase transition of nanolayered vanadium dioxide (VO 2 ) slightly above room temperature. The phase-transition MEM switches open possibilities for sub 1 V hybrid integrated devices/circuits/systems, as well as ultralow power consumption sensors for Internet of Things applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Influência do CaCl2 sobre a qualidade pós-colheita do abacaxi cv. Pérola Influence of CaCl2 on postharvest quality of cv. Pérola pineaplle

    Directory of Open Access Journals (Sweden)

    Ana Carla Marques Pinheiro

    2005-03-01

    Full Text Available Objetivou-se avaliar a influência do cloreto de cálcio (CaCl2 sobre a qualidade pós-colheita de abacaxis cv. Pérola, armazenados sob condições simuladas de transporte marítimo (21 dias a 12±1ºC e comercialização (8 dias a temperatura ambiente, 21 ± 1ºC. O experimento foi conduzido utilizando-se parcelas constituídas de 6 frutos, obedecendo um delineamento experimental inteiramente casualizado e constituindo um fatorial 4 x 6, com 3 repetições, tendo-se quatro níveis de cloreto de cálcio (0, 1, 2 e 3% e seis épocas de análise (0, 21, 23, 25, 27 e 29 dias de armazenamento. Observou-se que a imersão em solução de cloreto de cálcio a 3% promoveu diminuição no índice de escurecimento interno, na área afetada e na intensidade do escurecimento interno, além de determinar uma maior perda de massa e diminuição aparente na solubilização de substâncias pécticas. O cloreto de cálcio, independente do nível, foi efetivo na manutenção da firmeza, embora não tenha afetado significativamente as variáveis pH, acidez titulável, açúcares solúveis totais e pectina total.The goal of this work was to evaluate the influence of the calcium chloride (CaCl2 on the quality of 'Pérola' pineapples, stored under simulated conditions of sea transport (21 days at 12+ 1ºC and marketing (8 days at room temperature, 21 + 1ºC. The experiment was carried out in a completely randomly design. A factorial 4 X 6 (4 levels of calcium chloride: 0, 1, 2 and 3% and six periods of analysis: 0, 21, 23, 25, 27 and 29 days of storage with 3 replicates and six fruits per parcel. The immersion in solution of calcium chloride at 3% promoted decreasing apparent in internal breakdown index, affected area and intensity of internal breakdown, as well as promoted higher mass loss and decreasing in pectic substances solubilization. The calcium chloride, despite the level, was effective in maintaining the firmness, although have not affected significantly

  9. Phase transition of KCl under shock compression

    CERN Document Server

    Mashimo, T; Tsumoto, K; Zhang, Y; Ando, S; Tonda, H

    2002-01-01

    It had been reported that for potassium chloride (KCl) the B1-B2 phase transition (PT) occurs under shock and static compressions, but the measured transition points showed large scatter. In this study, Hugoniot measurement experiments were performed on KCl single crystals by the inclined-mirror method combined with use of a powder gun. The anisotropic Hugoniot elastic limits and PT points were observed. The PT points along the (100), (110) and (111) axis directions were determined as 2.5, 2.2 and 2.1 GPa, respectively. The anisotropic transition was reasonably explained in terms of the displacement mechanism along the (111) axis direction.

  10. Spatially resolved resistivity near the vortex lattice phase transition in Bi 2Sr 2CaCu 2O 8+δ single crystals

    Science.gov (United States)

    Berseth, V.; Indenbom, M. V.; van der Beek, C. J.; D'Anna, G.; Benoit, W.

    1997-08-01

    Using a multiterminal contact configuration, we investigate the local variations of the resistivity drop near the vortex lattice first order phase transition in a very homogeneous Bi2Sr2CaCu2O8+δ (BSCCO) single crystal.

  11. Non-equilibrium phase transition

    International Nuclear Information System (INIS)

    Mottola, E.; Cooper, F.M.; Bishop, A.R.; Habib, S.; Kluger, Y.; Jensen, N.G.

    1998-01-01

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Non-equilibrium phase transitions play a central role in a very broad range of scientific areas, ranging from nuclear, particle, and astrophysics to condensed matter physics and the material and biological sciences. The aim of this project was to explore the path to a deeper and more fundamental understanding of the common physical principles underlying the complex real time dynamics of phase transitions. The main emphasis was on the development of general theoretical tools to deal with non-equilibrium processes, and of numerical methods robust enough to capture the time-evolving structures that occur in actual experimental situations. Specific applications to Laboratory multidivisional efforts in relativistic heavy-ion physics (transition to a new phase of nuclear matter consisting of a quark-gluon plasma) and layered high-temperature superconductors (critical currents and flux flow at the National High Magnetic Field Laboratory) were undertaken

  12. Phase transition in LiVO2 studied by near-edge x-ray-absorption spectroscopy

    NARCIS (Netherlands)

    Pen, HF; Tjeng, LH; Pellegrin, E; deGroot, FMF; Sawatzky, GA; vanVeenendaal, MA; Chen, CT

    1997-01-01

    We present temperature-dependent V-2p and O-1s x-ray-absorption spectra of LiVO2. The aim of this study is to monitor changes in electronic structure on going through the phase transition. The spectral changes turn out to be very small: the V-3d-O-2p hybridization does not change considerably, and

  13. Electronic properties and phase transitions in low-dimensional semiconductors

    International Nuclear Information System (INIS)

    Panich, A M

    2008-01-01

    We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX 2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional semiconductors possessing chain or layered structure. They are of significant interest because of their highly anisotropic properties, semi- and photoconductivity, nonlinear effects in their I-V characteristics (including a region of negative differential resistance), switching and memory effects, second harmonic optical generation, relaxor behavior and potential applications for optoelectronic devices. We review the crystal structure of TlX and TlMX 2 compounds, their transport properties under ambient conditions, experimental and theoretical studies of the electronic structure, transport properties and semiconductor-metal phase transitions under high pressure, and sequences of temperature-induced structural phase transitions with intermediate incommensurate states. The electronic nature of the ferroelectric phase transitions in the above-mentioned compounds, as well as relaxor behavior, nanodomains and possible occurrence of quantum dots in doped and irradiated crystals is discussed. (topical review)

  14. Quark–hadron phase transition in massive gravity

    Energy Technology Data Exchange (ETDEWEB)

    Atazadeh, K., E-mail: atazadeh@azaruniv.ac.ir

    2016-11-15

    We study the quark–hadron phase transition in the framework of massive gravity. We show that the modification of the FRW cosmological equations leads to the quark–hadron phase transition in the early massive Universe. Using numerical analysis, we consider that a phase transition based on the chiral symmetry breaking after the electroweak transition, occurred at approximately 10 μs after the Big Bang to convert a plasma of free quarks and gluons into hadrons.

  15. On the “possible” synergism of the different phases of TiO 2 in photo-catalysis for hydrogen production

    KAUST Repository

    Wahab, A.K.

    2017-05-19

    The effect of TiO2 phase composition on the photocatalytic hydrogen production of water/ethanol (95/5 volume ratio) has been studied in order to understand the structural effect (and associated electronic properties) on the reaction within the so called “synergistic effect” concept. Within the investigated series of 1wt.% Pt/TiO2 with initial particle dimension of ca. 15nm the highest hydrogen production rate per unit area was observed for catalysts composed of 80% anatase, 18% rutile and 2% brookite. The associated particle sizes for this catalyst were 44, 82 and 33nm for the three phases, respectively. XRD patterns analyzed by the Rietveld method as well as X-ray absorption near-edge spectra (XANES) of the Ti K-edge mapped the phase transformation from anatase/brookite to rutile where it appears that the brookite phase is initially transformed to anatase phase. XRD patterns and Raman shift were found to be more sensitive to subtle changes in phase composition when compared to UV-vis absorbance or XANES of the Ti K-edge. The photocatalytic reaction for the complete series was conducted in identical condition and with excess photon flux in order to extract accurate reaction rates. In addition to the observed multi-phase effects on the reaction rate, other parameters extracted from the Rietveld refinement of the X-ray diffraction patterns were found to be useful. In particular, at the narrow window where the reaction rate was found to be maximum, the c-dimension of the anatase phase had values in the range 9.510–9.515Å. These c-dimension values are between those observed for nanoparticles with less than 20nm in size and those for larger particles with a size above 50nm. Results from this work indicate that the synergism between anatase and rutile on the photocatalytic reaction for hydrogen production, often attributed to increase the charge carrier life time, may be linked to the lattice expansion of the anatase phase which in turn would affect its electronic

  16. Efecto del CaCl2 sobre la actividad enzimática antioxidante durante la vida florero de gerbera (Gerbera jamesonni H. Bolux ex Hook F.

    Directory of Open Access Journals (Sweden)

    B. A. Trujillo-Villagarcía

    2006-01-01

    Full Text Available Prolongar la vida en florero de especies ornamentales es importante, tanto para su comercialización como para el consumidor. Se determinó el efecto de la adición de 0.05 % CaCl2 a la solución preservativa, de la vida en florero de dos cvs. de gerbera y su relación con la actividad antioxidante de catalasa (CAT, ascorbato peroxidasa (APX y peroxidasas (POX. La adición de 0.05 % de CaCl2 a la solución preservativa incrementó significativamente la vida promedio en florero de gerbera, cuatro días en el cv. Duela y nueve días en el cv. Shirlene. El calcio retrasó el doblado del escapo. La turgencia y rigidez del escapo se atribuye al papel del calcio en el cierre de estomas, estabilidad de membranas e incremento en la rigidez de la pared celular y lamina media. El papel protector del CaCl2 durante la senescencia del escapo estuvo relacionado con niveles altos y continuos de la actividad de POX y con una disminución y posterior incremento de la actividad de APX en la segunda mitad de la vida florero de Duela y Shirlene. La actividad CAT parece tener una regulación diferente que APX y POX en presencia de calcio

  17. PENCEGAHAN KERUSAKAN FISIOLOGIS BELIMBING (AVVERHOA CARAMBOLA DALAM RANTAI PASOK DENGAN OPTIMISASI MODEL KOMBINASI PERLAKUAN AIR PANAS DAN CACL2 MENGGUNAKAN RESPONSE SURFACE METHOD

    Directory of Open Access Journals (Sweden)

    Sutrisno

    2013-04-01

    Full Text Available Starfruits is one of exotic tropical fruits that have increasing its popularity both for domestic and global market due to its unique shape and taste, as well as their nutrition values. However, this fruit is considered perishable product with short self-life, thus the proper post harvest treatment should be done to prevent their quality after harvest. In general, the objective of this research was to determine optimum treatment of hot water treatment (HWT and immersion period in CaCl2 solution using response surface method (RSM for post harvest handling of starfruits in order to maintain its quality during storage. Among quality parameters tested, weight loss and hardness were found as the most responsive to the combination treatment. Parameter of weight loss rate showed a maximization response with stationary point of HWT’s temperature of 42 C, expose period for 42 minutes, and immersion period in CaCl2 solution for 38 minutes with respond point of weight loss was 3.74%. Meanwhile, the hardness parameter achievement was the minimum with stationary point of HWT’s temperature of 48 C, expose period for 35 minutes, and immersion period in CaCl2 solution fpr 35 minutes resulted respond point of hardness of 0.63 Newton. Interest level from the panelist were color, taste, texture and aroma, respectively, whereas the treatment combination that accepted by panelist were (45 C, 65', 40', (45 C, 40', 15', and (45 C, 40', 40’.

  18. How to quantify the transition phase during golf swing performance: Torsional load affects low back complaints during the transition phase.

    Science.gov (United States)

    Sim, Taeyong; Choi, Ahnryul; Lee, Soeun; Mun, Joung Hwan

    2017-10-01

    The transition phase of a golf swing is considered to be a decisive instant required for a powerful swing. However, at the same time, the low back torsional loads during this phase can have a considerable effect on golf-related low back pain (LBP). Previous efforts to quantify the transition phase were hampered by problems with accuracy due to methodological limitations. In this study, vector-coding technique (VCT) method was proposed as a comprehensive methodology to quantify the precise transition phase and examine low back torsional load. Towards this end, transition phases were assessed using three different methods (VCT, lead hand speed and X-factor stretch) and compared; then, low back torsional load during the transition phase was examined. As a result, the importance of accurate transition phase quantification has been documented. The largest torsional loads were observed in healthy professional golfers (10.23 ± 1.69 N · kg -1 ), followed by professional golfers with a history of LBP (7.93 ± 1.79 N · kg -1 ), healthy amateur golfers (1.79 ± 1.05 N · kg -1 ) and amateur golfers with a history of LBP (0.99 ± 0.87 N · kg -1 ), which order was equal to that of the transition phase magnitudes of each group. These results indicate the relationship between the transition phase and LBP history and the dependency of the torsional load magnitude on the transition phase.

  19. A Solvable Model for Nuclear Shape Phase Transitions

    International Nuclear Information System (INIS)

    Levai, G.; Arias, J. M.

    2009-01-01

    There has been considerable interest recently in phase transitions that occur between some well-defined nuclear shapes, e.g. the spherical vibrator, the axially deformed rotor and the γ-unstable rotor, which are assigned to the U(5), SU(3) and 0(6) symmetries. These shape phase transitions occur through critical points of the IBM phase diagram and correspond to rapid structural changes. The first transition of this type describes transition form the spherical to the γ-unstable phase and has been associated with an E(5) symmetry. Later further critical point symmetries e.g. X(5) and Y(5) have also been proposed for transitions between other nuclear shape phases. In another application the chain of even Ru isotopes was considered from A 98 to 112 [2]. The parameters were extracted from a fit to the low-lying energy spectrum of each nucleus and were used to plot the corresponding potential. It was found that up to A =102 the potential is essentially an harmonic oscillator, while at A =104 a rather flat potential was seen, in accordance with the expected phase transition and E(5) symmetry there. With increasing A then the minimum got increasingly deeper and moved away from β = 0. We discuss the possibility of generalizing the formalism in two ways: first by including dependence on the 7 variable allowing for the approximate description of nuclei close to the X(5) symmetry, and second, including higher-lying energy levels in the quasi-exactly solvable formalism

  20. Phase transitions in Rb2UBr6 observed by neutron powder diffraction

    International Nuclear Information System (INIS)

    Maletka, K.; Ressouche, E.; Tellgren, R.; Delaplane, R.; Szczepaniak, W.; Rycerz, L.; Zablocka-Malecka, M.

    1997-01-01

    The behaviour of the Rb 2 UBr 6 ionic conductor is studied as a function of the temperature by neutron powder diffraction. The low- room and high temperature structures have been determined. At low temperature range 4.2-80 K the compound crystallizes in a monoclinic unit cell with P2 1 /c space group. Among 80 and 853 K the compound crystallizes in a tetragonal unit cell with space group P4/mnc. At 300 K the lattice constants are; a = b 7,745(1), c = 11.064(1) A. At the temperature range 853-960 K is observed the trigonal phase with P-3m1 space group. Above the phase transitions occurring at 960 K the compound crystallizes in the cubic unit cell with Fm3m space group. (author)

  1. Compact Stars with Sequential QCD Phase Transitions

    Science.gov (United States)

    Alford, Mark; Sedrakian, Armen

    2017-10-01

    Compact stars may contain quark matter in their interiors at densities exceeding several times the nuclear saturation density. We explore models of such compact stars where there are two first-order phase transitions: the first from nuclear matter to a quark-matter phase, followed at a higher density by another first-order transition to a different quark-matter phase [e.g., from the two-flavor color-superconducting (2SC) to the color-flavor-locked (CFL) phase]. We show that this can give rise to two separate branches of hybrid stars, separated from each other and from the nuclear branch by instability regions, and, therefore, to a new family of compact stars, denser than the ordinary hybrid stars. In a range of parameters, one may obtain twin hybrid stars (hybrid stars with the same masses but different radii) and even triplets where three stars, with inner cores of nuclear matter, 2SC matter, and CFL matter, respectively, all have the same mass but different radii.

  2. Phase transitions in an Ising model for monolayers of coadsorbed atoms

    International Nuclear Information System (INIS)

    Lee, H.H.; Landau, D.P.

    1979-01-01

    A Monte Carlo method is used to study a simple S=1 Ising (lattice-gas) model appropriate for monolayers composed of two kinds of atoms on cubic metal substrates H = K/sub nn/ Σ/sub nn/ S 2 /sub i/zS 2 /sub j/z + J/sub nnn/ Σ/sub nnn/ S/sub i/zS/sub j/z + Δ Σ/sub i/ S 2 /sub i/z (where nn denotes nearest-neighbor and nnn next-nearest-neighbor pairs). The phase diagram is determined over a wide range of Δ and T for K/sub nn//J/sub nnn/=1/4. For small (or negative) Δ we find an antiferromagnetic 2 x 1 ordered phase separated from the disordered state by a line of second-order phase transitions. The 2 x 1 phase is separated by a line of first-order transitions from a c (2 x 2) phase which appears for larger Δ. The 2 x 1 and c (2 x 2) phases become simultaneously critical at a bicritical point and the phase boundary of the c (2 x 2) → disordered transition shows a tricritical point

  3. 1D TiO2 Nanostructures Prepared from Seeds Presenting Tailored TiO2 Crystalline Phases and Their Photocatalytic Activity for Escherichia coli in Water

    Directory of Open Access Journals (Sweden)

    Julieta Cabrera

    2018-01-01

    Full Text Available TiO2 nanotubes were synthesized by alkaline hydrothermal treatment of TiO2 nanoparticles with a controlled proportion of anatase and rutile. Tailoring of TiO2 phases was achieved by adjusting the pH and type of acid used in the hydrolysis of titanium isopropoxide (first step in the sol-gel synthesis. The anatase proportion in the precursor nanoparticles was in the 3–100% range. Tube-like nanostructures were obtained with an anatase percentage of 18 or higher while flake-like shapes were obtained when rutile was dominant in the seed. After annealing at 400°C for 2 h, a fraction of nanotubes was conserved in all the samples but, depending on the anatase/rutile ratio in the starting material, spherical and rod-shaped structures were also observed. The photocatalytic activity of 1D nanostructures was evaluated by measuring the deactivation of E. coli in stirred water in the dark and under UV-A/B irradiation. Results show that in addition to the bactericidal activity of TiO2 under UV-A illumination, under dark conditions, the decrease in bacteria viability is ascribed to mechanical stress due to stirring.

  4. Open volume defects and magnetic phase transition in Fe{sub 60}Al{sub 40} transition metal aluminide

    Energy Technology Data Exchange (ETDEWEB)

    Liedke, M. O., E-mail: m.liedke@hzdr.de; Anwand, W.; Butterling, M.; Wagner, A. [Institute of Radiation Physics, Helmholtz-Zentrum Dresden - Rossendorf, Bautzner Landstraße 400, 01328 Dresden (Germany); Bali, R.; Cornelius, S.; Potzger, K. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden - Rossendorf, Bautzner Landstraße 400, 01328 Dresden (Germany); Trinh, T. T. [Institute of Radiation Physics, Helmholtz-Zentrum Dresden - Rossendorf, Bautzner Landstraße 400, 01328 Dresden (Germany); Technical University Dresden, Helmholtzstr. 10, 01609 Dresden (Germany); Salamon, S.; Walecki, D.; Smekhova, A.; Wende, H. [Faculty of Physics and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen, Lotharstraße 1, 47048 Duisburg (Germany)

    2015-04-28

    Magnetic phase transition in the Fe{sub 60}Al{sub 40} transition metal aluminide from the ferromagnetic disordered A2-phase to the paramagnetic ordered B2-phase as a function of annealing up to 1000 °C has been investigated by means of magneto-optical and spectroscopy techniques, i.e., Kerr effect, positron annihilation, and Mössbauer spectroscopy. The positron annihilation spectroscopy has been performed in-situ sequentially after each annealing step at the Apparatus for In-situ Defect Analysis that is a unique tool combining positron annihilation spectroscopy with temperature treatment, material evaporation, ion irradiation, and sheet resistance measurement techniques. The overall goal was to investigate the importance of the open volume defects onto the magnetic phase transition. No evidence of variation in the vacancy concentration in matching the magnetic phase transition temperature range (400–600 °C) has been found, whereas higher temperatures showed an increase in the vacancy concentration.

  5. Phase transitions and dark matter problems

    International Nuclear Information System (INIS)

    Schramm, D.N.

    1984-10-01

    The possible relationships between phase transitions in the early universe and dark matter problems are discussed. It is shown that there are at least 3 distinct cosmological dark matter problems: (1) halos; (2) galaxy formation and clustering; and (3) Ω = 1, each emphasizing different attributes for the dark matter. At least some of the dark matter must be baryonic but if problems 2 and 3 are real they seem to also require non-baryonic material. However, if seeds are generated at the quark-hardon-chiral symmetry transition then alternatives to the standard scenarios may occur. At present no simple simultaneous solution (neither hot, warm, nor cold) exists for all 3 problems, but non-standard solutions with strings, decaying particles or light not tracing to mass may work. An alternative interpretation of the relationship of the cluster-cluster and galaxy-galaxy correlation functions using renormalized scaling is mentioned. In this interpretation galaxies are more strongly correlated and the cluster-cluster function is not expected to go negative until greater than or equal to 200 Mpc. Possible phase transition origins for the cluster-cluster renormalized scale are presented as ways to obtain a dimension 1.2 fractal. 64 references

  6. Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations

    International Nuclear Information System (INIS)

    Fen, Luo; Yan, Cheng; Xiang-Rong, Chen; Guang-Fu, Ji

    2009-01-01

    The pressure induced phase transitions of RuB 2 from the OsB 2 -type structure to the ReB 2 -type structure are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient approximation for exchange and correlation. It is found that the phase transition occurs at 18.6 GPa. We predict the phase transition from the OsB 2 -type RuB 2 to the ReB 2 -type RuB 2 at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Grüneisen parameter on pressure and temperature for OsB 2 -type RuB 2 and ReB 2 -type RuB 2 are also investigated

  7. Effect of hyperons on nuclear phase transition

    International Nuclear Information System (INIS)

    Das, P.; Mallik, S.; Chaudhuri, G.

    2016-01-01

    Phase transition of nuclear system in heavy ion-collisions at intermediate energy has been studied well for many years and it has also been extended to strange nuclear matter. Recently, using the Canonical Thermodynamical Model (CTM), detailed work on multiplicity distribution of fragments produced from fragmentation of hypernuclear system shows the existence of phase transition or phase coexistence in strange system with Λ-hyperons. In present work we want to continue the investigation on phase transition with respect to some other thermodynamic observables like free energy, specific heat etc. in order to be confirmed about the nature of the transition

  8. Neutron-Diffraction Study of the Phase Transition in Stannous Chloride Dihydrate

    DEFF Research Database (Denmark)

    Youngblood, R.; Kjems, Jørgen

    1979-01-01

    of the system does not change. We present neutron-diffraction results which show that the temperature dependence of the hydrogen-site occupancies is also highly symmetric around the phase-transition temperature. These results are discussed in terms of a lattice statistical model which was proposed and solved......The order-disorder phase transition in two-dimensional hydrogen-bonded layers of water molecules in SnCl2·2D2O is remarkable in several respects. It has been shown that the peak in the specific heat is highly symmetric around the phase-transition temperature, and that the crystallographic symmetry...

  9. Generalized definitions of phase transitions

    International Nuclear Information System (INIS)

    Chomaz, Ph.; Gulminelli, F.

    2001-09-01

    We define a first order phase transition as a bimodality of the event distribution in the space of observations and we show that this is equivalent to a curvature anomaly of the thermodynamical potential and that it implies the Yang Lee behavior of the zeros of the partition sum. Moreover, it allows to study phase transitions out of equilibrium. (authors)

  10. Quantum phase transition with dissipative frustration

    Science.gov (United States)

    Maile, D.; Andergassen, S.; Belzig, W.; Rastelli, G.

    2018-04-01

    We study the quantum phase transition of the one-dimensional phase model in the presence of dissipative frustration, provided by an interaction of the system with the environment through two noncommuting operators. Such a model can be realized in Josephson junction chains with shunt resistances and resistances between the chain and the ground. Using a self-consistent harmonic approximation, we determine the phase diagram at zero temperature which exhibits a quantum phase transition between an ordered phase, corresponding to the superconducting state, and a disordered phase, corresponding to the insulating state with localized superconducting charge. Interestingly, we find that the critical line separating the two phases has a nonmonotonic behavior as a function of the dissipative coupling strength. This result is a consequence of the frustration between (i) one dissipative coupling that quenches the quantum phase fluctuations favoring the ordered phase and (ii) one that quenches the quantum momentum (charge) fluctuations leading to a vanishing phase coherence. Moreover, within the self-consistent harmonic approximation, we analyze the dissipation induced crossover between a first and second order phase transition, showing that quantum frustration increases the range in which the phase transition is second order. The nonmonotonic behavior is reflected also in the purity of the system that quantifies the degree of correlation between the system and the environment, and in the logarithmic negativity as an entanglement measure that encodes the internal quantum correlations in the chain.

  11. Magnetic properties of Gd5(Si1.5Ge2.5) near the temperature and magnetic field induced first order phase transition

    International Nuclear Information System (INIS)

    Levin, E.M.; Gschneidner, K.A.; Pecharsky, V.K.

    2001-01-01

    The temperature (from 5 to 300 K) and DC magnetic field (from 0 to 90 kOe) dependencies of the DC magnetization and magnetic susceptibility, and the temperature (from 5 to 350 K) dependency of the AC magnetic susceptibility of Gd 5 (Si 1.5 Ge 2.5 ) have been studied. The temperature and/or magnetic field induced magnetic phase transition in Gd 5 (Si 1.5 Ge 2.5 ) is a first order ferromagnet-paramagnet transition. The temperature of the magnetic transition in low AC magnetic field is 206 and 217 K for cooling and heating, respectively. The DC magnetic field increases the transition temperature by ∼0.36 K/kOe indicating that the paramagnetic phase can be reversibly transformed into the ferromagnetic phase. When the magnetic field is removed, the ferromagnetic phase transforms into the paramagnetic phase showing a large remanence-free hysteresis. The magnetic phase diagram based on the isothermal magnetic field dependence of the DC magnetization at various temperatures for Gd 5 (Si 1.5 Ge 2.5 ) is proposed. The magnetic field dependence of the magnetization in the vicinity of the first order phase transition shows evidence for the formation of a magnetically heterogeneous system in the volume of Gd 5 (Si 1.5 Ge 2.5 ) specimen where the magnetically ordered (ferromagnetic) and disordered (paramagnetic) phases co-exist

  12. Analysis of the first-order phase transition of (Mn,Fe)2(P,Si,Ge) using entropy change scaling

    International Nuclear Information System (INIS)

    Wang, G F; Zhao, Z R; Zhang, X F; Song, L; Tegus, O

    2013-01-01

    For materials with small size of the discontinuities of the free energy derivatives at transition, it is not so easy to determine the order of the transition using the criterion of the Arrott plot. In our previous paper, we found that the Mn 2−x Fe x P 0.6 Si 0.25 Ge 0.15 compounds with x = 0.7 and 0.8 undergo first-order phase transitions but apparently shows some characteristics of a second-order phase transition. In this paper, we have employed the Arrott plot and entropy change scaling to analyse the nature of the transitions for those compounds. The results reveal that the use of entropy change scaling is more effective than the Arrott plot for determining the nature of the transition in such materials. (paper)

  13. Thermal expansion at the incommensurate phase transition in [N(CH3)4]2ZnCl4-xBrx crystals

    NARCIS (Netherlands)

    Maior, M.M.; Loosdrecht, P.H.M. van; Kempen, H. van; Molnar, S.B.; Slivka, V.Yu.

    1994-01-01

    The temperature dependence of the thermal expansion in the vicinity of the incommensurate phase transition in [N(CH3)4]2ZnCl4-xBrx mixed crystals is found to deviate from that predicted within the Landau theory of phase transitions. It is shown that the dominant contribution to this deviation in the

  14. Vacancy identification in Co+ doped rutile TiO2 crystal with positron annihilation spectroscopy

    Science.gov (United States)

    Qin, X. B.; Zhang, P.; Liang, L. H.; Zhao, B. Z.; Yu, R. S.; Wang, B. Y.; Wu, W. M.

    2011-01-01

    Co-doped rutile TiO2 films were synthesized by ion implantation. Variable energy positron annihilation Doppler broadening spectroscopy and coincidence Doppler broadening measurements were performed for identification of the vacancies. A newly formed type of vacancy can be concluded by the S-W plot and the CDB results indicated that the oxygen vacancy (VO) complex Ti-Co-VO and/or Ti-VO are formed with Co ions implantation and the vacancy concentration is increased with increase of dopant dose.

  15. The mechanochemical stability of hydrogen titanate nanostructures

    International Nuclear Information System (INIS)

    Plodinec, M.; Friscic, I.; Ivekovic, D.; Tomasic, N.; Su, D.S.; Zhang, J.; Gajovic, A.

    2010-01-01

    The structural stability of some nanostructured titanates was investigated in terms of their subsequent processing and possible applications. With the aim to investigate their mechanochemical stability, we applied high-energy ball milling and studied the resulting induced phase transitions. Hydrogen titanates with two different morphologies, microcrystals and nanotubes, were taken into consideration. The phase-transition sequence was studied by Raman spectroscopy and X-ray powder diffraction, while the morphology and crystal structure, on the nanoscale, were analyzed by high-resolution transmission electron microscopy. During the mechanochemical treatment of both morphologies, the phase transitions from hydrogen titanate to TiO 2 anatase and subsequently to TiO 2 rutile were observed. In the case of hydrogen trititanate crystals, the phase transition to anatase starts after a longer milling time than in the case of the titanate nanotubes, which is explained by the larger particle size of the crystalline powder. However, the phase transition from anatase to rutile occurred more quickly in the crystalline powder than in the case of the nanotubes.

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

    International Nuclear Information System (INIS)

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

    1979-01-01

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

  17. Variation of thermophysical parameters of PCM CaCl2.6H2O with dopant from T-history data analysis

    Science.gov (United States)

    Sutjahja, I. M.; Silalahi, Alfriska O.; Sukmawati, Nissa; Kurnia, D.; Wonorahardjo, S.

    2018-03-01

    T-history is a powerful method for deriving the thermophysical parameters of a phase change material (PCM), which consists of solid and liquid specific heats as well as latent heat enthalpy. The performance of a PCM for thermal energy storage could be altered by chemical dopants added directly to the PCM in order to form a stable suspension. We described in this paper the role of chemical dopants in the variation of thermophysical parameters for CaCl2 · 6H2O inorganic PCM with 1 wt% and 2 wt% dopant concentration and BaSO4 (1 wt%) as a nucleator using the T-history method. The dopant consists graphite and CuO nanoparticles. The data analysis follows the original method proposed by (Zhang et al 1999 Meas. Sci. Technol. 10 201–205) and its modification by (Hong et al 2004 Int. J. Refrig. 27 360–366). In addition, the enthalpy-temperature curve is obtained by adopting a method proposed by (Marín et al 2003 Meas. Sci. Technol. 14 184–189). We found that the solid specific heat tends to increase non-linearly with increased dopant concentration for all dopants. The increased liquid specific heat, however, indicates the optimum value for 1 wt% graphite dopant. In contrast, the CuO dopant shows a smaller increase in dopant concentration. The specific heat data are analyzed based on the interacting mesolayer model for a nanofluid. The heat of fusion show strong variation with dopant type, in agreement with other experimental data for various PCMs and dopant particles.

  18. The electroweak phase transition in models with gauge singlets

    Energy Technology Data Exchange (ETDEWEB)

    Ahriche, A.

    2007-04-18

    A strong first order phase transition is needed for generating the baryon asymmetry; and also to save it during the electroweak phase transition (EWPT). However this condition is not fulfilled within the Standard Model (SM), but in its extensions. It is widely believed that the existence of singlet scalars in some Standard Model extensions can easily make the EWPT strongly first order. In this work, we will examine the strength of the EWPT in the simplest extension of the SM with a real gauge singlet using the sphaleron energy at the critical temperature. We find that the phase transition is stronger by adding a singlet; and also that the criterion for a strong phase transition {omega}(T{sub c})/T{sub c} >or similar 1, where {omega} = (v{sup 2} + (x - x{sub 0}){sup 2}){sup (}1)/(2) and x(x{sub 0}) is the singlet vacuum expectation value in the broken (symmetric) phase, is not valid for models containing singlets, even though often used in the literature. The usual condition v{sub c}/T{sub c} >or similar 1 is more meaningful, and it is satisfied for the major part of the parameter space for physically allowed Higgs masses. Then it is convenient to study the EWPT in models with singlets that couple only to the Higgs doublets, by replacing the singlets by their vevs. (orig.)

  19. The electroweak phase transition in models with gauge singlets

    International Nuclear Information System (INIS)

    Ahriche, A.

    2007-01-01

    A strong first order phase transition is needed for generating the baryon asymmetry; and also to save it during the electroweak phase transition (EWPT). However this condition is not fulfilled within the Standard Model (SM), but in its extensions. It is widely believed that the existence of singlet scalars in some Standard Model extensions can easily make the EWPT strongly first order. In this work, we will examine the strength of the EWPT in the simplest extension of the SM with a real gauge singlet using the sphaleron energy at the critical temperature. We find that the phase transition is stronger by adding a singlet; and also that the criterion for a strong phase transition Ω(T c )/T c >or similar 1, where Ω = (v 2 + (x - x 0 ) 2 ) ( 1)/(2) and x(x 0 ) is the singlet vacuum expectation value in the broken (symmetric) phase, is not valid for models containing singlets, even though often used in the literature. The usual condition v c /T c >or similar 1 is more meaningful, and it is satisfied for the major part of the parameter space for physically allowed Higgs masses. Then it is convenient to study the EWPT in models with singlets that couple only to the Higgs doublets, by replacing the singlets by their vevs. (orig.)

  20. Experimental bandstructure of the 5 d transition metal oxide IrO2

    Science.gov (United States)

    Kawasaki, Jason; Nie, Yuefeng; Uchida, Masaki; Schlom, Darrell; Shen, Kyle

    2015-03-01

    In the 5 d iridium oxides the close energy scales of spin-orbit coupling and electron-electron correlations lead to emergent quantum phenomena. Much research has focused on the ternary iridium oxides, e.g. the Ruddlesden-Poppers An + 1BnO3 n + 1 , which exhibit behavior from metal to antiferromagnetic insulator ground states, share common features with the cuprates, and may host a number of topological phases. The binary rutile IrO2 is another important 5 d oxide, which has technological importance for spintronics due to its large spin Hall effect and also applications in catalysis. IrO2 is expected to share similar physics as its perovskite-based cousins; however, due to bond-length distortions of the IrO6 octahedra in the rutile structure, the extent of similarities remains an open question. Here we use angle-resolved photoemission spectroscopy to perform momentum-resolved measurements of the electronic structure of IrO2 . IrO2 thin films were grown by molecular beam epitaxy on TiO2 (110) substrates using an Ir e-beam source and distilled ozone. Films were subsequently transferred through ultrahigh vacuum to a connected ARPES system. Combined with first-principles calculations we explore the interplay of spin-orbit coupling and correlations in IrO2 .

  1. Insight into black hole phase transition from parametric solutions

    Science.gov (United States)

    Li, Dandan; Li, Shanshan; Mi, Li-Qin; Li, Zhong-Heng

    2017-12-01

    We consider the first-order phase transition of a charged anti-de Sitter black hole and introduce a new dimensionless parameter, ω =(Δ S /π Q2)2 . The parametric solutions of the two reduced volumes are obtained. Each volume is described by a piecewise analytic function. The demarcation point is located at ωd=12 (2 √{3 }-3 ). The volume function is smoothly connected at the point. We show that all properties of the coexistence curve can be studied from the two volume functions. In other words, an arbitrary reduced thermodynamic variable of the two coexisting phases is only a function of ω . Some phase diagrams are plotted by using parametric solutions. We find that, when the reduced pressure P ^>P^A (of order 7.4 ×10-4), the first-order phase transition of the black hole is similar to the van der Waals fluid. However, the similarity disappears when P ^≤P^A. At a van der Waals fluidlike stage, the values of the reduced Gibbs function and the reduced density average are equal. At a non-van der Waals fluid stage, the phase diagrams have extraordinarily rich structure. It is worth pointing out that the phase transition is very important for the low-pressure case since the pressure in essence is the cosmological constant, which is normally very small. Moreover, the thermodynamic behaviors as ω →0 are discussed, from which one can easily obtain some critical exponents and amplitudes for small-large black hole phase transitions.

  2. Triply degenerate nodal points and topological phase transitions in NaCu3Te2

    Science.gov (United States)

    Xia, Yunyouyou; Li, Gang

    2017-12-01

    Quasiparticle excitations of free electrons in condensed-matter physics, characterized by the dimensionality of the band crossing, can find their elementary-particle analogs in high-energy physics, such as Majorana, Weyl, and Dirac fermions, while crystalline symmetry allows more quasiparticle excitations and exotic fermions to emerge. Using symmetry analysis and ab initio calculations, we propose that the three-dimensional honeycomb crystal NaCu3Te2 hosts triply degenerate nodal points (TDNPs) residing at the Fermi level. Furthermore, in this system we find a tunable phase transition between a trivial insulator, a TDNP phase, and a weak topological insulator (TI), triggered by a symmetry-allowed perturbation and the spin-orbital coupling (SOC). Such a topological nontrivial ternary compound not only serves as a perfect candidate for studying three-component fermions, but also provides an excellent playground for understanding the topological phase transitions between TDNPs, TIs, and trivial insulators, which distinguishes this system from other TDNP candidates.

  3. Cluster synthesis of monodisperse rutile-TiO2 nanoparticles and dielectric TiO2-vinylidene fluoride oligomer nanocomposites

    International Nuclear Information System (INIS)

    Balasubramanian, Balamurugan; Kraemer, Kristin L; Valloppilly, Shah R; Ducharme, Stephen; Sellmyer, David J

    2011-01-01

    The embedding of oxide nanoparticles in polymer matrices produces a greatly enhanced dielectric response by combining the high dielectric strength and low loss of suitable host polymers with the high electric polarizability of nanoparticles. The fabrication of oxide-polymer nanocomposites with well-controlled distributions of nanoparticles is, however, challenging due to the thermodynamic and kinetic barriers between the polymer matrix and nanoparticle fillers. In the present study, monodisperse TiO 2 nanoparticles having an average particle size of 14.4 nm and predominant rutile phase were produced using a cluster-deposition technique without high-temperature thermal annealing and subsequently coated with uniform vinylidene fluoride oligomer (VDFO) molecules using a thermal evaporation source, prior to deposition as TiO 2 -VDFO nanocomposite films on suitable substrates. The molecular coatings on TiO 2 nanoparticles serve two purposes, namely to prevent the TiO 2 nanoparticles from contacting each other and to couple the nanoparticle polarization to the matrix. Parallel-plate capacitors made of TiO 2 -VDFO nanocomposite film as the dielectric exhibit minimum dielectric dispersion and low dielectric loss. Dielectric measurements also show an enhanced effective dielectric constant in TiO 2 -VDFO nanocomposites as compared to that of pure VDFO. This study demonstrates for the first time a unique electroactive particle coating in the form of a ferroelectric VDFO that has high-temperature stability as compared to conventionally used polymers for fabricating dielectric oxide-polymer nanocomposites.

  4. Ion implantation induced blistering of rutile single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Xiang, Bing-Xi [School of Physics, Shandong University, Jinan, Shandong 250100 (China); Jiao, Yang [College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250100 (China); Guan, Jing [School of Physics, Shandong University, Jinan, Shandong 250100 (China); Wang, Lei [School of Physics, Shandong University, Jinan, Shandong 250100 (China); Key Laboratory of Nanodevices and Applications, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences (China)

    2015-07-01

    The rutile single crystals were implanted by 200 keV He{sup +} ions with a series fluence and annealed at different temperatures to investigate the blistering behavior. The Rutherford backscattering spectrometry, optical microscope and X-ray diffraction were employed to characterize the implantation induced lattice damage and blistering. It was found that the blistering on rutile surface region can be realized by He{sup +} ion implantation with appropriate fluence and the following thermal annealing.

  5. Swift heavy ion irradiation induced phase transformation in undoped and niobium doped titanium dioxide composite thin films

    Energy Technology Data Exchange (ETDEWEB)

    Gautam, Subodh K., E-mail: subodhkgtm@gmail.com [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110 067 (India); Chettah, Abdelhak [LGMM Laboratory, Université 20 Août 1955-Skikda, BP 26, 21000 Skikda (Algeria); Singh, R.G. [Department of Physics, Bhagini Nivedita College, Delhi University, Delhi 110043 (India); Ojha, Sunil; Singh, Fouran [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110 067 (India)

    2016-07-15

    Study reports the effect of swift heavy ion (SHI) irradiation induced phase transformation in undoped and Niobium doped anatase TiO{sub 2} composite thin films. Investigations were carried out at different densities of electronic excitations (EEs) using 120 MeV Ag and 130 MeV Ni ions irradiations. Films were initially annealed at 900 °C and results revealed that undoped films were highly stable in anatase phase, while the Nb doped films showed the composite nature with the weak presence of Niobium penta-oxide (Nb{sub 2}O{sub 5}) phase. The effect at low density of EEs in undoped film show partial anatase to rutile phase transformation; however doped film shows only further growth of Nb{sub 2}O{sub 5} phase beside the anatase to rutile phase transformation. At higher density of EEs induced by Ag ions, registered continuous ion track of ∼3 nm in lattice which leads to nano-crystallization followed by decomposition/amorphization of rutile TiO{sub 2} and Nb{sub 2}O{sub 5} phases in undoped and doped films, respectively. However, Ni ions are only induced discontinuous sequence of ion tracks with creation of damage and disorder and do not show amorphization in the lattice. The in-elastic thermal spike calculations were carried out for anatase TiO{sub 2} phase to understand the effect of EEs on anatase to rutile phase transformation followed by amorphization in NTO films in terms of continuous and discontinuous track formation by SHI irradiation.

  6. NCI calculations for understanding a physical phase transition in (C6H14N2)[Mn(H2O)6](SeO4)2

    Science.gov (United States)

    Naïli, Houcine; François, Michel; Norquist, Alexander J.; Rekik, Walid

    2017-12-01

    An organically templated manganese selenate, (C6H14N2)[Mn(H2O)6](SeO4)2, has been synthesized by slow evaporation and crystallographically characterized. The title compound crystallizes at room temperature in the monoclinic centrosymmetric space group P21/n, with the following unit cell parameters: a = 7.2373(4) Å; b = 12.5600(7) Å; c = 10.1945(7) Å; β = 91.155(4)°, V = 926.50(10) Å3and Z = 2. Its crystal structure is built of manganese(II) cations coordinated by six water molecules in octahedral geometry, disordered dabcodiium cations and selenate anions, resulting in an extensive hydrogen-bonding network. Differential scanning calorimetry (DSC) measurement indicated that the precursor undergoes a reversible phase transition at about 216 and 218 K during the cooling and heating processes respectively. Below this temperature the title compound is noncentrosymmetric with space group P21 and lattice parameters a = 7.2033(8) Å; b = 12.4981(13) Å; c = 10.0888(11) Å; β = 91.281(2)°, V = 908.04(17) Å3 and Z = 2. The disorder-order transformation of the C atoms of (C6H14N2)2+ cation may drive the structural phase transition. The low temperature phase obtained by breaking symmetry presents a fully ordered structure. The noncovalent interaction (NCI) method was used not only to locate, quantify, and visualize intermolecular interactions in the high and low temperature phases but also to confirm the phase transition detected by DSC measurement. The thermal decomposition of this new compound proceeds through four stages giving rise to the manganese oxide as final product at 850 °C.

  7. Clinical-grade quality platelet-rich plasma releasate (PRP-R/SRGF) from CaCl2 -activated platelet concentrates promoted expansion of mesenchymal stromal cells.

    Science.gov (United States)

    Borghese, C; Agostini, F; Durante, C; Colombatti, A; Mazzucato, M; Aldinucci, D

    2016-08-01

    The aim of our study was to test a platelet-rich plasma releasate (PRP-R/SRGF) from CaCl2 -activated platelets as a source of growth factors for the expansion of mesenchymal stromal cells (MSCs). PRP-R/SRGF, obtained with a low-cost procedure, is characterized by a reduced variability of growth factor release. PRP-R/SRGF is a clinical-grade quality solution obtained from CaCl2 -activated platelets. Its activity was evaluated by measuring the proliferation, the phenotype, the differentiation potential and the immunosuppressive properties of MSCs derived from bone marrow (BM) and adipose tissue (AT). PRP-R/SRGF was more active than FBS to expand BM- and AT-derived MSCs. PRP-R/SRGF treatment did not affect the expression of typical MSCs surface markers, neither MSCs differentiation potential nor their capability to inhibit activated T-cell proliferation. The clinical-grade PRP-R/SRGF may be used in the clinical setting for the expansion of MSCs. © 2016 International Society of Blood Transfusion.

  8. Hydrogen gas sensing feature of polyaniline/titania (rutile) nanocomposite at environmental conditions

    Energy Technology Data Exchange (ETDEWEB)

    Milani Moghaddam, Hossain, E-mail: hossainmilani@yahoo.com [Solid State Physics Department, University of Mazandaran, Babolsar (Iran, Islamic Republic of); Nasirian, Shahruz [Solid State Physics Department, University of Mazandaran, Babolsar (Iran, Islamic Republic of); Basic Sciences Department, Mazandaran University of Science and Technology, Babol (Iran, Islamic Republic of)

    2014-10-30

    Graphical abstract: - Highlights: • Polyaniline/titania (rutile) nanocomposite (TPNC) was synthesized by a chemical oxidative polymerization method. • Surface morphology and titania (rutile) wt% in TPNC sensors were significant factors for H{sub 2} gas sensing. • TPNC sensors could be used for H{sub 2} gas sensing at different R.H. humidity. • TPNC Sensors exhibited considerable sensitive, reversible and repeatable response to H{sub 2} gas at environmental conditions. - Abstract: The resistance-based sensors of polyaniline/titania (rutile) nanocomposite (TPNC) were prepared by spin coating technique onto an epoxy glass substrate with Cu-interdigited electrodes to study their hydrogen (H{sub 2}) gas sensing features. Our findings are that the change of the surface morphology, porosity and wt% of titania in TPNCs have a significant effect on H{sub 2} gas sensing of sensors. All of the sensors had a reproducibility response toward 0.8 vol% H{sub 2} gas at room temperature, air pressure and 50% relative humidity. A sensor with 40 wt% of titania nanoparticles had better response/recovery time and the response than other sensors. Moreover, H{sub 2} gas sensing mechanism of TPNC sensors based contact areas and the correlation of energy levels between PANI chains and the titania grains were studied.

  9. Microscopic origin of black hole reentrant phase transitions

    Science.gov (United States)

    Zangeneh, M. Kord; Dehyadegari, A.; Sheykhi, A.; Mann, R. B.

    2018-04-01

    Understanding the microscopic behavior of the black hole ingredients has been one of the important challenges in black hole physics during the past decades. In order to shed some light on the microscopic structure of black holes, in this paper, we explore a recently observed phenomenon for black holes namely reentrant phase transition, by employing the Ruppeiner geometry. Interestingly enough, we observe two properties for the phase behavior of small black holes that leads to reentrant phase transition. They are correlated and they are of the interaction type. For the range of pressure in which the system underlies reentrant phase transition, it transits from the large black holes phase to the small one which possesses higher correlation than the other ranges of pressures. On the other hand, the type of interaction between small black holes near the large/small transition line differs for usual and reentrant phase transitions. Indeed, for the usual case, the dominant interaction is repulsive whereas for the reentrant case we encounter an attractive interaction. We show that in the reentrant phase transition case, the small black holes behave like a bosonic gas whereas in the usual phase transition case, they behave like a quantum anyon gas.

  10. Phase transitions in the urea/n-nonadecane system by calorimetric techniques

    International Nuclear Information System (INIS)

    Lopez-Echarri, A; Ruiz-Larrea, I; Fraile-RodrIguez, A; Diaz-Hernandez, J; Breczewski, T; Bocanegra, E H

    2007-01-01

    A calorimetric study of urea/n-nonadecane, CO(NH 2 ) 2 /C 19 H 40 , and the deuterated derivatives, CO(ND 2 ) 2 /C 19 D 40 and CO(NH 2 ) 2 /C 19 D 40 , around the structural phase transition temperature is presented. For this purpose differential scanning (DSC), temperature-modulated (AC) and adiabatic calorimetry have been used and the obtained results are compared. Leaving apart the noticeable peak associated with the main phase transition at 158.5, 149.4 and 154 K respectively, small anomalies of the specific heat are found at lower temperatures and their corresponding entropic and enthalpic changes are reported. Heating and cooling experiments show the influence of the temperature rate and the thermal history on the detailed profile of the specific heat traces. The presence of thermal hysteresis and latent heat as a way to characterize the order of the phase transitions is discussed. Finally, a tentative approach to the urea and the alkyl chain contributions to the specific heat and their influence on the phase transition mechanisms is presented

  11. Martensitic phase transitions in Co-0.85 at % Fe

    International Nuclear Information System (INIS)

    Prem, M.

    1997-12-01

    Co-0.85at%Fe shows the two martensitic phase transitions hcp-dhcp and dhcp-fcc. The lattice dynamics of Co-0.85at%Fe was investigated by the means of inelastic neutron scattering at a series of temperatures up to 750K in order to understand the two martensitic phase transitions of this system. In all of the measured phonon branches anomalies were neither found near the hcp-dhcp phase transition nor going through the dhcp-fcc transition. Lattice-parameter scans were performed through the whole temperature range. Diffuse neutron scattering revealed a lattice parameter shift between the dhcp and fcc phase of ∼0.4 % measured at the same temperature. This was possible because the system shows a wide temperature hysteresis at the two phase transitions. In the temperature region of coexistence of dhcp and fcc phase diffuse satellites arose near the (111)fcc Bragg peak (which is equivalent to the (00.2)dhcp peak). Their intensity varied in accordance to the volume fraction of the phases but vanished on changing wavelength. The elastic measurements were performed at the Austrian triple axis spectrometer VALSE located at the Laboratoire Leon Brillouin (LLB) in Saclay (F); the inelastic measurements were performed at the spectrometers IN3 and INS of the Institute Laue Langevin (ILL) in Grenoble (F). (author)

  12. The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile.

    Science.gov (United States)

    Zhu, Linggang; Hu, Qing-Miao; Yang, Rui

    2014-02-05

    By applying the on-site Coulomb interaction (Hubbard term U) to the Ti d orbital, the influence of electron localization on the electronic structure as well as the transport of oxygen vacancies (VO) in rutile was investigated. With U = 4.5 eV, the positions of defect states in the bandgap were correctly reproduced. The unbonded electrons generated by taking out one neutral oxygen atom are spin parallel and mainly localized on the Ti atoms near VO, giving rise to a magnetic moment of 2 μB, in agreement with the experimental finding. With regard to the migration barrier of VO, surprisingly, we found that U = 4.5 eV only changed the value of the energy barrier by ±0.15 eV, depending on the diffusion path. The most probable diffusion path (along [110]) is the same as that calculated by using the traditional GGA functional. To validate the GGA + U method itself, a hybrid functional with a smaller supercell was used, and the trend of the more probable diffusion path was not changed. In this regard, the traditional GGA functional might still be reliable in the study of intrinsic-defect transportation in rutile. Analyzing the atomic distortion and density of states of the transition states for different diffusion paths, we found that the anisotropy of the diffusion could be rationalized according to the various atomic relaxations and the different positions of the valence bands relative to the Fermi level of the transition states.

  13. Composition-induced structural phase transitions in the (Ba1-xLax)2In2O5+x (0=

    International Nuclear Information System (INIS)

    Tenailleau, C.; Pring, A.; Moussa, S.M.; Liu, Y.; Withers, R.L.; Tarantino, S.; Zhang, M.; Carpenter, M.A.

    2005-01-01

    Composition-induced structural phase changes across the high temperature, fast oxide ion conducting (Ba 1-x La x ) 2 In 2 O 5+x , 0= orthorhombic transition, while the cubic->tetragonal transition could be continuous. Differences between the variation with composition of spectral parameters and of macroscopic strain parameters are consistent with a substantial order/disorder component for the transitions. There is also evidence for precursor effects within the cubic structure before symmetry is broken

  14. Defect types and room-temperature ferromagnetism in undoped rutile TiO2 single crystals

    Science.gov (United States)

    Li, Dong-Xiang; Qin, Xiu-Bo; Zheng, Li-Rong; Li, Yu-Xiao; Cao, Xing-Zhong; Li, Zhuo-Xin; Yang, Jing; Wang, Bao-Yi

    2013-03-01

    Room-temperature ferromagnetism has been experimentally observed in annealed rutile TiO2 single crystals when a magnetic field is applied parallel to the sample plane. By combining X-ray absorption near the edge structure spectrum and positron annihilation lifetime spectroscopy, Ti3+—VO defect complexes (or clusters) have been identified in annealed crystals at a high vacuum. We elucidate that the unpaired 3d electrons in Ti3+ ions provide the observed room-temperature ferromagnetism. In addition, excess oxygen ions in the TiO2 lattice could induce a number of Ti vacancies which obviously increase magnetic moments.

  15. Defect types and room-temperature ferromagnetism in undoped rutile TiO2 single crystals

    International Nuclear Information System (INIS)

    Li Dong-Xiang; Cao Xing-Zhong; Li Zhuo-Xin; Yang Jing; Wang Bao-Yi; Qin Xiu-Bo; Zheng Li-Rong; Li Yu-Xiao

    2013-01-01

    Room-temperature ferromagnetism has been experimentally observed in annealed rutile TiO 2 single crystals when a magnetic field is applied parallel to the sample plane. By combining X-ray absorption near the edge structure spectrum and positron annihilation lifetime spectroscopy, Ti 3+ —V O defect complexes (or clusters) have been identified in annealed crystals at a high vacuum. We elucidate that the unpaired 3d electrons in Ti 3+ ions provide the observed room-temperature ferromagnetism. In addition, excess oxygen ions in the TiO 2 lattice could induce a number of Ti vacancies which obviously increase magnetic moments

  16. Formation of VO{sub 2} by rapid thermal annealing and cooling of sputtered vanadium thin films

    Energy Technology Data Exchange (ETDEWEB)

    Ba, Cheikhou O. F., E-mail: cheikhou.ba.1@ulaval.ca; Fortin, Vincent; Bah, Souleymane T.; Vallée, Réal [Centre d' optique, photonique et laser (COPL), Université Laval, Québec G1V 0A6 (Canada); Pandurang, Ashrit [Thin Films and Photonics Research Group (GCMP), Department of Physics and Astronomy, Université de Moncton, Moncton, New Brunswick E1A 3E9 (Canada)

    2016-05-15

    Sputtered vanadium-rich films were subjected to rapid thermal annealing-cooling (RTAC) in air to produce vanadium dioxide (VO{sub 2}) thin films with thermochromic switching behavior. High heating and cooling rates in the thermal oxidation process provided an increased ability to control the film's microstructure. X-ray diffraction patterns of the films revealed less intense VO{sub 2} peaks compared to traditional polycrystalline samples fabricated with a standard (slower) cooling time. Such films also exhibit a high optical switching reflectance contrast, unlike the traditional polycrystalline VO{sub 2} thin films, which show a more pronounced transmittance switching. The authors find that the RTAC process stabilizes the VO{sub 2} (M2) metastable phase, enabling a rutile-semiconductor phase transition (R-M2), followed by a semiconductor–semiconductor phase transition (M2-M1).

  17. The effects of antimony doping on the surface structure of rutile TiO{sub 2}(110)

    Energy Technology Data Exchange (ETDEWEB)

    Bechstein, Ralf; Schuette, Jens; Kuehnle, Angelika [Fachbereich Physik, Universitaet Osnabrueck, Barbarastrasse 7, D-49076 Osnabrueck (Germany); Kitta, Mitsunori; Onishi, Hiroshi [Department of Chemistry, Kobe University, Rokko-dai, Nada-ku, Kobe 657-8501 (Japan)], E-mail: kuehnle@uos.de

    2009-07-01

    Titanium dioxide represents a very important wide bandgap photocatalyst that is known to be sensitized to visible light by transition metal doping. Antimony doping has been demonstrated to provide photocatalytic activity when codoped with chromium at an optimum dopant ratio [Sb]/[Cr] of about 1.5. Here, the role of antimony doping on the surface structure of rutile TiO{sub 2}(110) is studied using non-contact atomic force microscopy (NC-AFM) under ultra-high vacuum conditions. At first glance, the surface structure of antimony-doped TiO{sub 2}(110) resembles the structure of pristine TiO{sub 2}(110). However, in contrast to what is found in pristine TiO{sub 2}(110), a dense layer of protruding features is observed upon antimony doping, which is tentatively ascribed to antimony-rich clusters. Moreover, homogeneously distributed holes are found on the surface, which differ in depth and shape depending on the preparation conditions. Holes with depths ranging from a few up to more than a hundred monatomic steps are observed. These holes are explained by surface segregation of antimony during annealing, as the ionic radius of Sb{sup 3+} is considerably larger than the ionic radius of Ti{sup 4+}. Our finding provides an indication of why an antimony concentration larger than the optimum ratio results in decreased photocatalytic activity. Moreover, controlling annealing temperature seems to constitute a promising strategy for creating nanosized holes on TiO{sub 2} surfaces.

  18. Direct formation of new, phase-stable, and photoactive anatase-type Ti1-2XNbXScXO2 solid solution nanoparticles by hydrothermal method

    International Nuclear Information System (INIS)

    Hirano, Masanori; Ito, Takaharu

    2008-01-01

    A new anatase phase of photoactive Ti 1-2X Nb X Sc X O 2 (X = 0-0.2) solid solutions was directly formed as nanoparticles from precursor solutions of TiOSO 4 , NbCl 5 , and Sc(NO 3 ) 3 under mild hydrothermal conditions at 180 deg. C for 5 h using the hydrolysis of urea. With the increase of the content of niobium and scandium from X = 0 to 0.2, the lattice parameters a 0 and c 0 , the crystallite size, and the optical band gap of anatase gradually increased. Their photocatalytic activity and adsorptivity were evaluated separately by the measurement of the concentration of methylene blue (MB) remained in the solution in the dark or under UV-light irradiation. The anatase-type Ti 1-2X Nb X Sc X O 2 (X = 0.05) showed approximately two times and three times as high photocatalytic activity as those of the hydrothermal anatase-type pure TiO 2 and commercially available reference pure TiO 2 (ST-01), respectively. The anatase phase of Ti 1-2X Nb X Sc X O 2 (X = 0-0.2) existed stably up to 900 deg. C during heat treatment in air. New rutile-type Ti 1-2X Nb X Sc X O 2 solid solutions are formed through the phase transformation. The starting temperature of anatase-to-rutile phase transformation for Ti 1-2X Nb X Sc X O 2 (X = 0-0.2) solid solutions was delayed but its completing temperature was accelerated

  19. Magnetic Phase Transitions of CeSb. I

    DEFF Research Database (Denmark)

    Fischer, Pernille Hertz; Lebech, Bente; Meier, G.

    1978-01-01

    The magnetic ordering of the anomalous antiferromagnet CeSb, which has a NaCl crystal structure, was determined in zero applied magnetic field by means of neutron diffraction investigations of single crystals and powder. Below the Neel temperature TN of (16.1+or-0.1)K, there exist six partially...... a first-order phase transition at TN. At approximately TN/2 there is a first-order phase transition to a FCC type IA low-temperature configuration. The unusual magnetic properties of CeSb, which result from anisotropic exchange and crystalline electric field effects, resemble those of certain actinide Na...

  20. The crystal structure and the phase transitions of pyridinium trifluoromethanesulfonate

    International Nuclear Information System (INIS)

    Jesariew, Dominik; Ilczyszyn, Maria M; Pietraszko, Adam

    2014-01-01

    The calorimetric and optical studies and the structural properties of pyridinium trifluoromethanesulfonate (abbreviated as PyHOTf) are reported. A sequence of four fully reversible solid–solid phase transitions, at 223.0, 309.0, 359.9 and 394.3 K, has been discovered. The phase transition sequence was confirmed by x-ray diffraction data. The crystal structures of three phases (V, IV and III) have been determined from the single crystal x-ray diffraction data. Structural properties of the high temperature phases are characterized using powder x-ray diffraction data measured in the 290–425 K temperature range. The structural changes triggered by the temperature change are discussed in relation to the phase transitions. Two low temperature phases (V and IV) belong to the P4 3 2 1 2 space group of the tetragonal system. The intermediate phases (III and II) are monoclinic and the prototype high temperature phase (I) is a pseudo-cubic (tetragonal) one. The low temperature phases (V and IV) are well ordered. The crystal structure of intermediate (III and II) and prototype (I) phases are characterized by high disorder of the pyridinium cations and triflate anions. (papers)