Influence of strontium on the cubic to ordered hexagonal phase

Indian Academy of Sciences (India)

... Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 23; Issue 6. Influence of strontium on the cubic to ordered hexagonal phase transformation in barium magnesium niobate. M Thirumal A K Ganguli. Phase Transitions Volume 23 Issue 6 December 2000 pp 495-498 ...

The phase space of the focused cubic Schroedinger equation: A numerical study

Energy Technology Data Exchange (ETDEWEB)

Burlakov, Yuri O. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

1998-05-01

In a paper of 1988 [41] on statistical mechanics of the nonlinear Schroedinger equation, it was observed that a Gibbs canonical ensemble associated with the nonlinear Schroedinger equation exhibits behavior reminiscent of a phase transition in classical statistical mechanics. The existence of a phase transition in the canonical ensemble of the nonlinear Schroedinger equation would be very interesting and would have important implications for the role of this equation in modeling physical phenomena; it would also have an important bearing on the theory of weak solutions of nonlinear wave equations. The cubic Schroedinger equation, as will be shown later, is equivalent to the self-induction approximation for vortices, which is a widely used equation of motion for a thin vortex filament in classical and superfluid mechanics. The existence of a phase transition in such a system would be very interesting and actually very surprising for the following reasons: in classical fluid mechanics it is believed that the turbulent regime is dominated by strong vortex stretching, while the vortex system described by the cubic Schroedinger equation does not allow for stretching. In superfluid mechanics the self-induction approximation and its modifications have been used to describe the motion of thin superfluid vortices, which exhibit a phase transition; however, more recently some authors concluded that these equations do not adequately describe superfluid turbulence, and the absence of a phase transition in the cubic Schroedinger equation would strengthen their argument. The self-induction approximation for vortices takes into account only very localized interactions, and the existence of a phase transition in such a simplified system would be very unexpected. In this thesis the authors present a numerical study of the phase transition type phenomena observed in [41]; in particular, they find that these phenomena are strongly related to the splitting of the phase space into

Electrochemical properties and diffusion of a redox active surfactant incorporated in bicontinuous cubic and lamellar phase

International Nuclear Information System (INIS)

Kostela, J.; Elmgren, M.; Almgren, M.

2005-01-01

The objective of this study was to investigate the electrochemical behaviour of the divalent redox active surfactant, N-cetyl-N'-methylviologen (CMV), in bicontinuous cubic and lamellar phases. The liquid crystalline phases were prepared from the system glycerolmonooleate (GMO)-water (and brine)-cationic surfactant. A comparison of the phase behaviour of GMO with the monovalent cetyltrimethylammonium bromide (CTAB) and the divalent CMV surfactant showed that the surfactants gave about the same effect at the same surface charge density. The electrochemical measurements were made with a mixture of CTAB and CMV as the surfactant. Cyclic voltammetry was used to study the electrochemistry of CMV incorporated in the cubic and lamellar phases that were spread on a gold electrode. The E 0 -values in the cubic samples were more negative (-0.55 V versus SCE) than in the lamellar samples (-0.53 V versus SCE). This can be explained by the higher charge density in the lamellar phase. The diffusion coefficients were also measured in the cubic phase. The mass transport is slowed down about fifty times in the cubic phase compared to in the pure electrolyte. The concentration dependence on the diffusion coefficient was also investigated. No electron hopping could be observed, which suggest that diffusional movement of the redox probe is the main source of charge transport. By placing the samples on a conducting glass slide, spectroelectrochemical investigations were performed. In the lamellar phase strong dimerization was detected at high concentration of viologen, but much less in the cubic phase

Electrochemical properties and diffusion of a redox active surfactant incorporated in bicontinuous cubic and lamellar phase

Energy Technology Data Exchange (ETDEWEB)

Kostela, J. [Uppsala University, Department of Physical Chemistry, Box 579, S-75123 Uppsala (Sweden)]. E-mail: johan.kostela@fki.uu.se; Elmgren, M. [Uppsala University, Department of Physical Chemistry, Box 579, S-75123 Uppsala (Sweden); Almgren, M. [Uppsala University, Department of Physical Chemistry, Box 579, S-75123 Uppsala (Sweden)

2005-05-30

The objective of this study was to investigate the electrochemical behaviour of the divalent redox active surfactant, N-cetyl-N'-methylviologen (CMV), in bicontinuous cubic and lamellar phases. The liquid crystalline phases were prepared from the system glycerolmonooleate (GMO)-water (and brine)-cationic surfactant. A comparison of the phase behaviour of GMO with the monovalent cetyltrimethylammonium bromide (CTAB) and the divalent CMV surfactant showed that the surfactants gave about the same effect at the same surface charge density. The electrochemical measurements were made with a mixture of CTAB and CMV as the surfactant. Cyclic voltammetry was used to study the electrochemistry of CMV incorporated in the cubic and lamellar phases that were spread on a gold electrode. The E {sup 0}-values in the cubic samples were more negative (-0.55 V versus SCE) than in the lamellar samples (-0.53 V versus SCE). This can be explained by the higher charge density in the lamellar phase. The diffusion coefficients were also measured in the cubic phase. The mass transport is slowed down about fifty times in the cubic phase compared to in the pure electrolyte. The concentration dependence on the diffusion coefficient was also investigated. No electron hopping could be observed, which suggest that diffusional movement of the redox probe is the main source of charge transport. By placing the samples on a conducting glass slide, spectroelectrochemical investigations were performed. In the lamellar phase strong dimerization was detected at high concentration of viologen, but much less in the cubic phase.

High-pressure phase of the cubic spinel NiMn2O4

DEFF Research Database (Denmark)

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

1998-01-01

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

Experimental and computational study on the phase stability of Al-containing cubic transition metal nitrides

International Nuclear Information System (INIS)

Rovere, Florian; Mayrhofer, Paul H; Music, Denis; Ershov, Sergey; Baben, Moritz to; Schneider, Jochen M; Fuss, Hans-Gerd

2010-01-01

The phase stability of Al-containing cubic transition metal (TM) nitrides, where Al substitutes for TM (i.e. TM 1-x Al x N), is studied as a function of the TM valence electron concentration (VEC). X-ray diffraction and thermal analyses data of magnetron sputtered Ti 1-x Al x N, V 1-x Al x N and Cr 1-x Al x N films indicate increasing phase stability of cubic TM 1-x Al x N at larger Al contents and higher temperatures with increasing TM VEC. These experimental findings can be understood based on first principle investigations of ternary cubic TM 1-x Al x N with TM = Sc, Ti, V, Cr, Y, Zr and Nb where the TM VEC and the lattice strain are systematically varied. However, our experimental data indicate that, in addition to the decomposition energetics (cubic TM 1-x Al x N → cubic TMN + hexagonal AlN), future stability models have to include nitrogen release as one of the mechanisms that critically determine the overall phase stability of TM 1-x Al x N.

Diamond cubic phase of monoolein and water as an amphiphilic matrix for electrophoresis of oligonucleotides.

Science.gov (United States)

Carlsson, Nils; Winge, Ann-Sofie; Engström, Sven; Akerman, Björn

2005-10-06

We used a cubic liquid crystal formed by the nonionic monoglyceride monoolein and water as a porous matrix for the electrophoresis of oligonucleotides. The diamond cubic phase is thermodynamically stable when in contact with a water-rich phase, which we exploit to run the electrophoresis in the useful submarine mode. Oligonucleotides are separated according to size and secondary structure by migration through the space-filling aqueous nanometer pores of the regular liquid crystal, but the comparatively slow migration means the cubic phase will not be a replacement for the conventional DNA gels. However, our demonstration that the cubic phase can be used in submarine electrophoresis opens up the possibility for a new matrix for electrophoresis of amphiphilic molecules. From this perspective, the results on the oligonucleotides show that water-soluble particles of nanometer size, typical for the hydrophilic parts of membrane-bound proteins, may be a useful separation motif. A charged contamination in the commercial sample of monoolein, most likely oleic acid that arises from its hydrolysis, restricts useful buffer conditions to a pH below 5.6.

Nanosize stabilization of cubic and tetragonal phases in reactive plasma synthesized zirconia powders

Energy Technology Data Exchange (ETDEWEB)

Jayakumar, S., E-mail: sjayakumar.physics@gmail.com [Research and Development Centre, Bharathiar University, Coimbatore 641 014 (India); Department of Physics, Pollachi Institute of Engineering and Technology, Pollachi 642 205 (India); Ananthapadmanabhan, P.V.; Thiyagarajan, T.K. [Laser and Plasma Technology Division, BARC, Trombay, Mumbai 400 085 (India); Perumal, K. [Vision for Wisdom, Temple of Consciousness, Aliyar 642 101 (India); Mishra, S.C. [Department of Metallurgical and Materials Engg, National Institute of Technology, Rourkela 769 008 (India); Suresh, G. [Department of Physics, Park College of Engineering and Technology, Coimbatore 641 659 (India); Su, L.T.; Tok, A.I.Y. [School of Materials Science and Engg, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639 798 (Singapore)

2013-06-15

Pure zirconium oxide powders with particle size 2–33 nm are synthesized by reactive plasma processing. Transmission electron microscopy investigation of these particles revealed size dependent behavior for their phase stabilization. The monoclinic phase is found to be stable when particle size is ≥20 nm; Tetragonal is found to be stabilized in the range of 7–20 nm and as the particle size decreases to 6 nm and less, the cubic phase is stabilized. - Highlights: ► Direct conversion of micron-sized zirconium hydride powder to single crystal ZrO{sub 2} nanopowder. ► Size dependent stabilization of cubic, tetragonal and monoclinic phases in the reactive plasma synthesized ZrO{sub 2} nanopowder. ► Transmission electron microscopic investigation to identify particles of different sizes and their corresponding phase structure.

Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

International Nuclear Information System (INIS)

Song, T.; Ma, Q.; Sun, X.W.; Liu, Z.J.; Fu, Z.J.; Wei, X.P.; Wang, T.; Tian, J.H.

2016-01-01

The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.

Effect of boron oxide on the cubic-to-monoclinic phase transition in yttria-stabilized zirconia

International Nuclear Information System (INIS)

Florio, D.Z. de; Muccillo, R.

2004-01-01

Specimens of yttria fully stabilized zirconia with different amounts of boron oxide have been studied by X-ray diffraction at room temperature and at higher temperatures up to 1250 deg. C. A boron oxide-assisted cubic-to-monoclinic phase transformation was determined in the temperature range 800-1250 deg. C. In situ high temperature X-ray diffraction experiments gave evidences of the dependence of the phase transformation on the heating rate. The possibility of tuning the cubic-monoclinic phase ratio by suitable addition of boron oxide before pressing and sintering is proposed

Cubic phase control of ultrashort laser pulses

International Nuclear Information System (INIS)

Mecseki, K.; Erdelyi, M.; Kovacs, A.P.; Szabo, G.

2006-01-01

Complete test of publication follows. The temporal shape of an ultrashort laser pulse may change upon propagating through a linear dispersive medium having a phase shift ψω. The change can be characterized by the Taylor-coefficients of the phase shift which are calculated around the central frequency ω 0 of the pulse. Measurements and independent control of the group delay dispersion (GDD, ψ'(ω 0 )) and the third order dispersion (TOD, ψ'(ω 0 )) are important in several research fields, particularly in the generation of ultrashort laser pulses by chirped pulse amplification (CPA) and pulse shaping for molecular control. The GDD and the TOD of an ideal pulse compressor are equal to the negative of the corresponding dispersion coefficients of the medium. However, in the case of prism-pair and grating-pair compressor is different from the ratio of the coefficients of the medium to be compensated for. Therefore it is necessary to develop so-called cubic compressors that are able to control the TOD of the pulse, yet, do not affect the GDD. In this paper a new cubic compressor setup is investigated theoretically and experimentally, which resembles the set-up proposed by White, however, we control the GDD and the TOD by the position of a birefringent, semi-cylinder crystal place around the focal point of an achromatic lens. For the evaluation of the phase shift introduced by the proposed cubic compressor, a ray tracing program was written. The program allows optimizing the compressor parameters, such as the radius of the crystal, magnification of the lens etc. Calcite was applied because it is a strong birefringent material. Calculations showed that there is a trajectory, along which shifting the crystal the TOD can be tuned independently of the GDD. The value of the TOD changed in a relatively wide range between -3.15 x 10 5 fs 3 and -1.67 x 10 5 fs 3 . Although the defocus also affects the angular dispersion of the pulse leaving the compressor, if does not exceed

Asymmetric induced cubic nonlinearities in homogeneous and quasi-phase-matched quadratic materials: signature and importance

DEFF Research Database (Denmark)

Bang, Ole; Corney, Joel Frederick

2001-01-01

In continuous-wave operation asymmetric induced nonlinearities induce an intensity-dependent phase mismatch that implies a nonzero so-called separatrix intensity, the crossing of which changes the one-period phase shift of the fundamental by Pi , with obvious use in switching applications.......We derived a formula for this QPM-induced separatrix intensity that corrects earlier estimates by a factor of 5.3, and we found the optimum crystal lengths for a flat phase-versus-intensity response on each side of the separatrix...

Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO3

Science.gov (United States)

Yu, Wing Chi; Zhou, Xiaoting; Chuang, Feng-Chuan; Yang, Shengyuan A.; Lin, Hsin; Bansil, Arun

2018-05-01

Crystalline symmetries can generate exotic band-crossing features, which can lead to unconventional fermionic excitations with interesting physical properties. We show how a cubic Dirac point—a fourfold-degenerate band-crossing point with cubic dispersion in a plane and a linear dispersion in the third direction—can be stabilized through the presence of a nonsymmorphic glide mirror symmetry in the space group of the crystal. Notably, the cubic Dirac point in our case appears on a threefold axis, even though it has been believed previously that such a point can only appear on a sixfold axis. We show that a cubic Dirac point involving a threefold axis can be realized close to the Fermi level in the nonferroelectric phase of LiOsO3. Upon lowering temperature, LiOsO3 has been shown experimentally to undergo a structural phase transition from the nonferroelectric phase to the ferroelectric phase with spontaneously broken inversion symmetry. Remarkably, we find that the broken symmetry transforms the cubic Dirac point into three mutually crossed nodal rings. There also exist several linear Dirac points in the low-energy band structure of LiOsO3, each of which is transformed into a single nodal ring across the phase transition.

Effect of positively charged short peptides on stability of cubic phases of monoolein/dioleoylphosphatidic acid mixtures.

Science.gov (United States)

Masum, Shah Md; Li, Shu Jie; Awad, Tarek S; Yamazaki, Masahito

2005-06-07

To elucidate the stability and phase transition of cubic phases of biomembranes with infinite periodic minimal surface is indispensable from biological and physicochemical aspects. In this report, we investigated the effect of positively charged peptide-3K (LLKKK) and poly(L-lysine) on the phase stability of monoolein (MO) membranes containing negatively charged dioleoylphosphatidic acid (DOPA) (i.e., DOPA/MO membranes) using small-angle X-ray scattering. At first, the effect of peptide-3K on 10% DOPA/90% MO membrane in excess water, which is in the Q229 phase, was investigated. At 3.4 mM peptide-3K, a Q229 to Q230 phase transition occurred, and at >3.4 mM peptide-3K, the membrane was in the Q230 phase. Poly(L-lysine) (M(w) 1K-4K) also induced the Q230 phase, but peptide-2K (LLKK) could not induce it in the same membrane. We also investigated the effect of peptide-3K on the multilamellar vesicle (MLV) of 25% DOPA/75% MO membrane, which is in L(alpha) phase. In the absence of peptide, the spacing of MLV was very large (11.3 nm), but at > or = 8 mM peptide-3K, it greatly decreased to a constant value (5.2 nm), irrespective of the peptide concentration, indicating that peptide-3K and the membranes form an electrostatically stabilized aggregation with low water content. Poly(L-lysine) also decreased greatly the spacing of the 25% DOPA/75% MO MLV, indicating the formation of a similar aggregation. To compare the effects of peptide-3K and poly(L-lysine) with that of osmotic stress on stability of the cubic phase, we investigated the effect of poly(ethylene glycol) with molecular weight 7500 (PEG-6K) on the phase stability of 10% DOPA/90% MO membrane. With an increase in PEG-6K concentration, i.e., with an increase in osmotic stress, the most stable phase changed as follows; Q229 (Schwartz's P surface) --> Q224 (D) --> Q230 (G). On the basis of these results, we discuss the mechanism of the effects of the positively charged short peptides (peptide-3K) and poly

Photoluminescence studies of cubic phase GaN grown by molecular beam epitaxy on (001) silicon covered with SiC layer

International Nuclear Information System (INIS)

Godlewski, M.; Ivanov, V.Yu.; Bergman, J.P.; Monemar, B.; Barski, A.; Langer, R.

1997-01-01

In this work we evaluate optical properties of cubic phase GaN epilayers grown on top of (001) silicon substrate prepared by new process. Prior to the growth Si substrate was annealed at 1300-1400 o C in propane. The so-prepared substrate is covered within a thin (∼ 4 nm) SiC wafer, which allowed a successful growth of good morphological quality cubic phase GaN epilayers. The present results confirm recent suggestion on smaller ionization energies of acceptors in cubic phase GaN epilayers. (author)

Structure and phase transition of BiFeO3 cubic micro-particles prepared by hydrothermal method

International Nuclear Information System (INIS)

Zhou, Jian-Ping; Yang, Ruo-Lin; Xiao, Rui-Juan; Chen, Xiao-Ming; Deng, Chao-Yong

2012-01-01

Graphical abstract: Bismuth ferrite (BiFeO 3 ) cubic micro-particles with smooth surfaces were synthesized. BiFeO 3 has a hexagonal perovskite structure with a space group R3c below 370 °C and rhombohedral perovskite structure with a space group R3m below 755 °C, undergoes a phase transition in the temperature range of 755–817 °C to a cubic structure, then decompose to liquid and Fe 2 O 3 above 939 °C. Highlights: ► BiFeO 3 micro-particles with smooth surface were synthesized by hydrothermal method. ► BiFeO 3 enjoys hexagonal structure with well element ratio and chemical valence. ► BiFeO 3 transition from rhombohedral phase to cubic phase lasts 60 °C. -- Abstract: Single-phase bismuth ferrite (BiFeO 3 ) powders were synthesized with a hydrothermal method by controlling the experimental conditions carefully. The powder structure, morphology and composition were characterized by using X-ray diffraction (XRD), scanning electron microscopy, transmission electron microscope, Raman measurement and X-ray photoelectron spectroscopy. The particles change from irregular agglomerations to regular cubes with increasing KOH concentration. The large BiFeO 3 cubic particles enjoy much smooth surfaces with well-matched element ratio (Bi:Fe:O = 1:1:3) and chemical valence (Bi 3+ , Fe 3+ and O 2− ). The high temperature XRD and differential scanning calorimetry show that BiFeO 3 powders have a hexagonal perovskite structure with a space group R3c below 370 °C and a rhombohedral structure with a space group R3m below 755 °C. BiFeO 3 undergoes a phase transition in the temperature range of 755–817 °C from rhombohedral structure to a cubic phase, then decomposes to liquid and Fe 2 O 3 above 939 °C.

Self diffusion and spectral modifications of a membrane protein, the Rubrivivax gelatinosus LH2 complex, incorporated into a monoolein cubic phase.

OpenAIRE

Tsapis, N; Reiss-Husson, F; Ober, R; Genest, M; Hodges, R S; Urbach, W

2001-01-01

The light-harvesting complex LH2 from a purple bacterium, Rubrivivax gelatinosus, has been incorporated into the Q230 cubic phase of monoolein. We measured the self-diffusion of LH2 in detergent solution and in the cubic phase by fluorescence recovery after photobleaching. We investigated also the absorption and fluorescence properties of this oligomeric membrane protein in the cubic phase, in comparison with its beta-octyl glucoside solution. In these experiments, native LH2 and LH2 labeled ...

Variable-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type barium titanate phases.

Science.gov (United States)

Nakatani, Tomotaka; Yoshiasa, Akira; Nakatsuka, Akihiko; Hiratoko, Tatsuya; Mashimo, Tsutomu; Okube, Maki; Sasaki, Satoshi

2016-02-01

A variable-temperature single-crystal X-ray diffraction study of a synthetic BaTiO3 perovskite has been performed over the temperature range 298-778 K. A transition from a tetragonal (P4mm) to a cubic (Pm3m) phase has been revealed near 413 K. In the non-centrosymmetric P4mm symmetry group, both Ti and O atoms are displaced along the c-axis in opposite directions with regard to the Ba position fixed at the origin, so that Ti(4+) and Ba(2+) cations occupy off-center positions in the TiO6 and BaO12 polyhedra, respectively. Smooth temperature-dependent changes of the atomic coordinates become discontinuous with the phase transition. Our observations imply that the cations remain off-center even in the high-temperature cubic phase. The temperature dependence of the mean-square displacements of Ti in the cubic phase includes a significant static component which means that Ti atoms are statistically distributed in the off-center positions.

Effect of shear on cubic phases in gels of a diblock copolymer

DEFF Research Database (Denmark)

Hamley, I.W.; Pople, J.A.; Fairclough, J.P.A.

1998-01-01

The effect of shear on the orientation of cubic micellar phases formed by a poly(oxyethylene)poly(oxybutylene) diblock copolymer in aqueous solution has been investigated using small-angle x-ray scattering (SAXS) and small-angle neutron scattering (SANS). SAXS was performed on samples oriented in...

Mass-induced instability of SAdS black hole in Einstein-Ricci cubic gravity

Science.gov (United States)

Myung, Yun Soo

2018-05-01

We perform the stability analysis of Schwarzschild-AdS (SAdS) black hole in the Einstein-Ricci cubic gravity. It shows that the Ricci tensor perturbations exhibit unstable modes for small black holes. We call this the mass-induced instability of SAdS black hole because the instability of small black holes arises from the massiveness in the linearized Einstein-Ricci cubic gravity, but not a feature of higher-order derivative theory giving ghost states. Also, we point out that the correlated stability conjecture holds for the SAdS black hole by computing the Wald entropy of SAdS black hole in Einstein-Ricci cubic gravity.

The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

Energy Technology Data Exchange (ETDEWEB)

Mokhtari, Ali, E-mail: mokhtari@sci.sku.ac.i [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of); Sedighi, Matin [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, P. B. 115, Shahrekord (Iran, Islamic Republic of)

2010-04-01

Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

The effect of hydrostatic pressure on the physical properties of magnesium arsenide in cubic and hexagonal phases

International Nuclear Information System (INIS)

Mokhtari, Ali; Sedighi, Matin

2010-01-01

Full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) was applied to study the structural and electronic properties of the magnesium arsenide in both cubic and hexagonal phases. The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). The lattice parameters, bulk modulus and its pressure derivative, cohesive energy, band structures and effective mass of electrons and holes (EME and EMH) were obtained and compared to the available experimental and theoretical results. A phase transition was predicted at pressure of about 1.63 GPa from the cubic to the hexagonal phase. The effect of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths, anti-symmetry gap (the energy gap between two parts of the valence bands), EME and EMH were investigated using both GGA96 and EV-GGA methods. High applied pressure can decrease (increase) the holes mobility of cubic (hexagonal) phase of this compound.

Kinetics and mechanism of transitions involving the lamellar, cubic, inverted hexagonal, and fluid isotropic phases of hydrated monoacylglycerides monitored by time-resolved X-ray diffraction

International Nuclear Information System (INIS)

Caffrey, M.

1987-01-01

A study of the dynamics and mechanism of the various thermotropic phase transitions undergone by the hydrated monoacylglycerides monoolein and monoelaidin, in the temperature range of 20-120 0 C and from 0 to 5 M NaCl, has been undertaken. Measurements were made by using time-resolved X-ray diffraction at the Cornell High-Energy Synchrotron Source. The lamellar chain order/disorder, lamellar/cubic (body centered, space group No.8), cubic (body centered, No.8)/cubic (primitive No.4), cubic (body centered, No.12)/cubic (primitive, No.4), cubic (primitive, No.4)/fluid isotropic, cubic (body centered, No.12)/inverted hexagonal, cubic (primitive, No.4)/inverted hexagonal, and hexagonal/fluid isotropic transitions were examined under active heating and passive cooling by using a jump in temperature to effect phase transformation. All of the transitions with the exception of the cubic (body centered, No.8)/cubic (primitive, No.4) and the cubic (body centered, No.12)/cubic (primitive, No.4) cooling transitions were found (1) to be repeatable, (2) to be reversible, and (3) to have an upper bound on the transit time (time required to complete the transition) of ≤ 3s. In addition to the time-resolved measurements, data were obtained on the stability of the various phases in the temperature range of 20-120 0 C and from 0 to 5 M NaCl. In the case of fully hydrated monoolein, high salt strongly favors the hexagonal over the cubic (body centered, No.8) phase and slightly elevates the hexagonal/fluid isotropic transition temperature. With fully hydrated monoelaidin, the hexagonal phase which is not observed in the absence of salt becomes the dominant phase at high salt concentration

Low temperature formation of higher-k cubic phase HfO2 by atomic layer deposition on GeOx/Ge structures fabricated by in-situ thermal oxidation

International Nuclear Information System (INIS)

Zhang, R.; Huang, P.-C.; Taoka, N.; Yokoyama, M.; Takenaka, M.; Takagi, S.

2016-01-01

We have demonstrated a low temperature formation (300 °C) of higher-k HfO 2 using atomic layer deposition (ALD) on an in-situ thermal oxidation GeO x interfacial layer. It is found that the cubic phase is dominant in the HfO 2 film with an epitaxial-like growth behavior. The maximum permittivity of 42 is obtained for an ALD HfO 2 film on a 1-nm-thick GeO x form by the in-situ thermal oxidation. It is suggested from physical analyses that the crystallization of cubic phase HfO 2 can be induced by the formation of six-fold crystalline GeO x structures in the underlying GeO x interfacial layer

Structure and phase transition of BiFeO{sub 3} cubic micro-particles prepared by hydrothermal method

Energy Technology Data Exchange (ETDEWEB)

Zhou, Jian-Ping, E-mail: zhoujp@snnu.edu.cn [College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062 (China); Yang, Ruo-Lin; Xiao, Rui-Juan; Chen, Xiao-Ming [College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062 (China); Deng, Chao-Yong [Department of Electronic Science, Guizhou University, Guizhou Guiyang 550025 (China)

2012-11-15

Graphical abstract: Bismuth ferrite (BiFeO{sub 3}) cubic micro-particles with smooth surfaces were synthesized. BiFeO{sub 3} has a hexagonal perovskite structure with a space group R3c below 370 °C and rhombohedral perovskite structure with a space group R3m below 755 °C, undergoes a phase transition in the temperature range of 755–817 °C to a cubic structure, then decompose to liquid and Fe{sub 2}O{sub 3} above 939 °C. Highlights: ► BiFeO{sub 3} micro-particles with smooth surface were synthesized by hydrothermal method. ► BiFeO{sub 3} enjoys hexagonal structure with well element ratio and chemical valence. ► BiFeO{sub 3} transition from rhombohedral phase to cubic phase lasts 60 °C. -- Abstract: Single-phase bismuth ferrite (BiFeO{sub 3}) powders were synthesized with a hydrothermal method by controlling the experimental conditions carefully. The powder structure, morphology and composition were characterized by using X-ray diffraction (XRD), scanning electron microscopy, transmission electron microscope, Raman measurement and X-ray photoelectron spectroscopy. The particles change from irregular agglomerations to regular cubes with increasing KOH concentration. The large BiFeO{sub 3} cubic particles enjoy much smooth surfaces with well-matched element ratio (Bi:Fe:O = 1:1:3) and chemical valence (Bi{sup 3+}, Fe{sup 3+} and O{sup 2−}). The high temperature XRD and differential scanning calorimetry show that BiFeO{sub 3} powders have a hexagonal perovskite structure with a space group R3c below 370 °C and a rhombohedral structure with a space group R3m below 755 °C. BiFeO{sub 3} undergoes a phase transition in the temperature range of 755–817 °C from rhombohedral structure to a cubic phase, then decomposes to liquid and Fe{sub 2}O{sub 3} above 939 °C.

Enzymatic biofuel cell based on electrodes modified with lipid liquid-crystalline cubic phases

Science.gov (United States)

Nazaruk, Ewa; Smoliński, Sławomir; Swatko-Ossor, Marta; Ginalska, Grażyna; Fiedurek, Jan; Rogalski, Jerzy; Bilewicz, Renata

Two glassy carbon electrodes modified with enzymes embedded in lyotropic liquid-crystalline cubic phase were used for the biofuel cell construction. The monoolein liquid-crystalline film allowed to avoid separators in the biofuel cell. Glucose and oxygen as fuels, and glucose oxidase and laccase as anode and cathode biocatalysts, respectively were used. The biofuel cell parameters were examined in McIlvaine buffer, pH 7 solution containing 15 mM of glucose and saturated with dioxygen. A series of mediators were tested taking into account their formal potentials, stability in the cubic phase and efficiency of mediation. Most stable was the biofuel cell based on tetrathiafulvalene (TTF) and 2,2‧-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS) as anode and cathode mediators, respectively. The open-circuit voltage was equal to 450 ± 40 mV. The power densities and current densities were measured for all the systems studied.

Polymorphism of a lipid extract from Pseudomonas fluorescens: Structure analysis of a hexagonal phase and of a novel cubic phase of extinction symbol Fd--

International Nuclear Information System (INIS)

Mariani, P.; Rivas, E.; Delacroix, H.; Luzzati, V.

1990-01-01

The phase diagram of the Pseudomonas fluorescens lipid extract is unusual, in the sense that it displays a cubic phase straddled by a hexagonal phase. The hexagonal phase was studied over an extended concentration range, and the reflections were phased on the assumption that the structure contains circular cylinders of known radius. The cubic phase, whose extinction symbol is Fd--, was analyzed by reference to space group No. 227 (Fd3m). The phases of the reflections were determined by using a novel pattern recognition approach, based upon the notion that the average fourth power of the electron density contrast 4 > is dependent on chemical composition but not on physical structure, provided that the function Δr(r) satisfies the constraints = 0 and 2 > = 1. The authors analyzed two cubic samples of different composition: for each of them they generated all the phase combinations compatible with the X-ray scattering data and they searched for those whose 4 > best agrees with the hexagonal phase. They concluded that the chemical composition of the phases being compared must be identical, that the X-ray scattering data should not be truncated artificially, and that the apodization must be mild so that the curvature takes a value intermediate between those corresponding to the raw data of the two phases. The structure may be visualized as a 3D generalization of the lipid monolayer. The structure, moreover, does not belong to the class of the infinite periodic surfaces without intersections

Tetragonal-cubic phase boundary in nanocrystalline ZrO2-Y2O3 solid solutions synthesized by gel-combustion

International Nuclear Information System (INIS)

Fabregas, Ismael O.; Craievich, Aldo F.; Fantini, Marcia C.A.; Millen, Ricardo P.; Temperini, Marcia L.A.; Lamas, Diego G.

2011-01-01

Research highlights: → Gel-combustion synthesis yields compositionally homogeneous, single-phased ZrO 2 -Y 2 O 3 nanopowders, that exhibit the presence at room temperature of three different phases depending on Y 2 O 3 content, namely two tetragonal forms (t' and t'') and the cubic phase. → Phase identification can be achieved by synchrotron XPD (SXPD) and Raman spectroscopy since the tetragonal forms and the cubic phase can be distinguished by these techniques. → The crystallographic features of ZrO 2 -Y 2 O 3 nanopowders were determined by SXPD. They are similar to those reported by Yashima and coworkers for compositionally homogeneous materials containing larger (micro)crystals. However, the lattice parameters are slightly different and the axial ratios c/a of our t' samples are smaller than those reported by these authors. → Compositional t'/t'' and t''/cubic phase boundaries are located at (9 ± 1) and (10.5 ± 0.5) mol% Y 2 O 3 , respectively. → For the whole series of nanocrystalline ZrO 2 -Y 2 O 3 solid solutions studied in the present work, no evidences of the presence of a mixture of phases - as reported by Yashima and coworkers for microcrystalline solid solutions - were detected. - Abstract: By means of synchrotron X-ray powder diffraction (SXPD) and Raman spectroscopy, we have detected, in a series of nanocrystalline and compositionally homogeneous ZrO 2 -Y 2 O 3 solid solutions, the presence at room temperature of three different phases depending on Y 2 O 3 content, namely two tetragonal forms and the cubic phase. The studied materials, with average crystallite sizes within the range 7-10 nm, were synthesized by a nitrate-citrate gel-combustion process. The crystal structure of these phases was also investigated by SXPD. The results presented here indicate that the studied nanocrystalline ZrO 2 -Y 2 O 3 solid solutions exhibit the same phases reported in the literature for compositionally homogeneous materials containing larger (micro

Cubic colloids : Synthesis, functionalization and applications

NARCIS (Netherlands)

Castillo, S.I.R.

2015-01-01

This thesis is a study on cubic colloids: micron-sized cubic particles with rounded corners (cubic superballs). Owing to their shape, particle packing for cubes is more efficient than for spheres and results in fascinating phase and packing behavior. For our cubes, the particle volume fraction when

Orientation selection process during the early stage of cubic dendrite growth: A phase-field crystal study

International Nuclear Information System (INIS)

Tang Sai; Wang Zhijun; Guo Yaolin; Wang Jincheng; Yu Yanmei; Zhou Yaohe

2012-01-01

Using the phase-field crystal model, we investigate the orientation selection of the cubic dendrite growth at the atomic scale. Our simulation results reproduce how a face-centered cubic (fcc) octahedral nucleus and a body-centered cubic (bcc) truncated-rhombic dodecahedral nucleus choose the preferred growth direction and then evolve into the dendrite pattern. The interface energy anisotropy inherent in the fcc crystal structure leads to the fastest growth velocity in the 〈1 0 0〉 directions. New { 1 1 1} atomic layers prefer to nucleate at positions near the tips of the fcc octahedron, which leads to the directed growth of the fcc dendrite tips in the 〈1 0 0〉 directions. A similar orientation selection process is also found during the early stage of bcc dendrite growth. The orientation selection regime obtained by phase-field crystal simulation is helpful for understanding the orientation selection processes of real dendrite growth.

Structural insights into the cubic-hexagonal phase transition kinetics of monoolein modulated by sucrose solutions.

Science.gov (United States)

Reese, Caleb W; Strango, Zachariah I; Dell, Zachary R; Tristram-Nagle, Stephanie; Harper, Paul E

2015-04-14

Using DSC (differential scanning calorimetry), we measure the kinetics of the cubic-HII phase transition of monoolein in bulk sucrose solutions. We find that the transition temperature is dramatically lowered, with each 1 mol kg(-1) of sucrose concentration dropping the transition by 20 °C. The kinetics of this transition also slow greatly with increasing sucrose concentration. For low sucrose concentrations, the kinetics are asymmetric, with the cooling (HII-cubic) transition taking twice as long as the heating (cubic-HII) transition. This asymmetry in transition times is reduced for higher sucrose concentrations. The cooling transition exhibits Avrami exponents in the range of 2 to 2.5 and the heating transition shows Avrami exponents ranging from 1 to 3. A classical Avrami interpretation would be that these processes occur via a one or two dimensional pathway with variable nucleation rates. A non-classical perspective would suggest that these exponents reflect the time dependence of pore formation (cooling) and destruction (heating). New density measurements of monoolein show that the currently accepted value is about 5% too low; this has substantial implications for electron density modeling. Structural calculations indicate that the head group area and lipid length in the cubic-HII transition shrink by about 12% and 4% respectively; this reduction is practically the same as that seen in a lipid with a very different molecular structure (rac-di-12:0 β-GlcDAG) that makes the same transition. Thermodynamic considerations suggest there is a hydration shell about one water molecule thick in front of the lipid head groups in both the cubic and HII phases.

First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Nyawere, P.W.O., E-mail: otienop98@yahoo.ca [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Department of Computing, Kabarak University, P.O. - Private Bag - 20157 Kabarak (Kenya); The Abdus Salam International Centre for Theoretical Physics, Trieste (Italy); Makau, N.W., E-mail: wanimak@yahoo.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya); Amolo, G.O., E-mail: georgeamolo862@gmail.com [Computational Materials Science Group, Department of Physics, University of Eldoret, P.O. Box 1125-30100 Eldoret (Kenya)

2014-02-01

All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF{sub 2} have been calculated using first principles methods. We have employed density-functional theory within generalized gradient approximation (GGA) using a plane-wave pseudopotentials method and a plane-wave basis set. The calculated elastic constant values for a cubic phase compare well with recent theoretical and experimental calculations. The bulk modulus derived from the elastic constant calculations of orthorhombic phase of BaF{sub 2} is 94.5 GPa and those of hexagonal phase is 161 GPa. These values are in good agreement with experimental data available. Stability of these phases of BaF{sub 2} is also estimated in different crystallographic directions.

Rapid hydrothermal route to synthesize cubic-phase gadolinium oxide nanorods

International Nuclear Information System (INIS)

Hazarika, Samiran; Paul, Nibedita; Mohanta, Dambarudhar

2014-01-01

An inexpensive fabrication route and growth mechanism is being reported for obtaining quality gadolinium oxide ( Gd 2 O 3 ) nanoscale rods. The elongated nanoscale systems, as produced via a hydrothermal process, were characterized by X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM), optical absorption spectroscopy, photoluminescence (PL) spectroscopy, Raman spectroscopy and magnetic hysteresis measurements. XRD patterns of the nanorods, as-prepared from independent precursors of different pH, depict a cubic crystal phase and an average crystallite size of 5-6.5 nm. As revealed from HRTEM micrographs, diameter of the nanorods prepared at pH = 13.3 (∼7 nm) was much smaller than the rods prepared at pH = 10.8 (∼19 nm). However, the aspect ratio was more than double in the former case than the latter case. PL response was found to be dominated by defect mediated emissions, whereas Raman spectrum of a given specimen (pH = 10.8) has revealed characteristic F g + A g modes of cubic phase of Gd 2 O 3 nanorods, apart from other independent modes. Furthermore, M ∼ H plot of the nanorod system (pH = 10.8) exhibited slight departure from the ideal superparamagnetic behaviour, with low remanence and coercive field values. The exploitation of one-dimensional Gd 2 O 3 nanorods have immense potential in the production of advanced contrast agents, smart drives and also in making novel ferrofluids of technological relevance. (author)

ISAR Imaging of Ship Targets Based on an Integrated Cubic Phase Bilinear Autocorrelation Function

Directory of Open Access Journals (Sweden)

Jibin Zheng

2017-03-01

Full Text Available For inverse synthetic aperture radar (ISAR imaging of a ship target moving with ocean waves, the image constructed with the standard range-Doppler (RD technique is blurred and the range-instantaneous-Doppler (RID technique has to be used to improve the image quality. In this paper, azimuth echoes in a range cell of the ship target are modeled as noisy multicomponent cubic phase signals (CPSs after the motion compensation and a RID ISAR imaging algorithm is proposed based on the integrated cubic phase bilinear autocorrelation function (ICPBAF. The ICPBAF is bilinear and based on the two-dimensionally coherent energy accumulation. Compared to five other estimation algorithms, the ICPBAF can acquire higher cross term suppression and anti-noise performance with a reasonable computational cost. Through simulations and analyses with the synthetic model and real radar data, we verify the effectiveness of the ICPBAF and corresponding RID ISAR imaging algorithm.

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.

Study on effect of cubic- and tetragonal phased BaTiO{sub 3} on the electrical and thermal properties of polymeric nanocomposites

Energy Technology Data Exchange (ETDEWEB)

Thanki, A.A.; Goyal, R.K., E-mail: rkgoyal72@yahoo.co.in

2016-11-01

Polymer matrix nanocomposites based on polycarbonate (PC) and nanosized-cubic/tetragonal phases of barium titanate (BaTiO{sub 3}) were fabricated using a solution method followed by hot pressing. The content of both cubic- and tetragonal phased BaTiO{sub 3} was varied from 0 to 50 wt%. For a given weight fraction, the dielectric constant of the nanocomposites containing tetragonal BaTiO{sub 3} is more than those of cubic BaTiO{sub 3} filled nanocomposites. Moreover, cubic BaTiO{sub 3}/PC nanocomposites showed significantly lower dissipation factor than those of tetragonal BaTiO{sub 3}/PC nanocomposites. The dielectric constant of the nanocomposites was found to be frequency-independent. The microhardness of the nanocomposites increased with increase in the BaTiO{sub 3} content (both cubic- and tetragonal-phased) compared to the pure matrix. Scanning electron microscopy showed better dispersion and good interaction of the tetragonal BaTiO{sub 3} nanoparticles in the matrix. The addition of cubic BaTiO{sub 3} nanoparticles significantly reduced the thermal stability of the nanocomposites compared to matrix while the addition of tetragonal BaTiO{sub 3} nanoparticles decreased it slightly. The glass transition temperature of the cubic BaTiO{sub 3}/PC nanocomposites decreased significantly, whereas it reduced slightly for the tetragonal BaTiO{sub 3}/PC nanocomposites. - Highlights: • The effect of cubic-BaTiO{sub 3} and tetragonal-BaTiO{sub 3} nanoparticles were studied. • Cubic-BaTiO{sub 3} nanoparticles showed better microhardness. • Tetragonal-BaTiO{sub 3} nanoparticles showed better dielectric and thermal properties. • Frequency independent dielectric constants of the nanocomposites were observed.

Clean Grain Boundary Found in C14/Body-Center-Cubic Multi-Phase Metal Hydride Alloys

Directory of Open Access Journals (Sweden)

Hao-Ting Shen

2016-06-01

Full Text Available The grain boundaries of three Laves phase-related body-center-cubic (bcc solid-solution, metal hydride (MH alloys with different phase abundances were closely examined by scanning electron microscopy (SEM, transmission electron microscopy (TEM, and more importantly, electron backscatter diffraction (EBSD techniques. By using EBSD, we were able to identify the alignment of the crystallographic orientations of the three major phases in the alloys (C14, bcc, and B2 structures. This finding confirms the presence of crystallographically sharp interfaces between neighboring phases, which is a basic assumption for synergetic effects in a multi-phase MH system.

Low temperature formation of higher-k cubic phase HfO{sub 2} by atomic layer deposition on GeO{sub x}/Ge structures fabricated by in-situ thermal oxidation

Energy Technology Data Exchange (ETDEWEB)

Zhang, R., E-mail: zhang@mosfet.t.u-tokyo.ac.jp [School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); Department of Information Science and Electronic Engineering, Zhejiang University, 38 Zheda Road, Hangzhou 310027 (China); Huang, P.-C.; Taoka, N.; Yokoyama, M.; Takenaka, M.; Takagi, S. [School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan)

2016-02-01

We have demonstrated a low temperature formation (300 °C) of higher-k HfO{sub 2} using atomic layer deposition (ALD) on an in-situ thermal oxidation GeO{sub x} interfacial layer. It is found that the cubic phase is dominant in the HfO{sub 2} film with an epitaxial-like growth behavior. The maximum permittivity of 42 is obtained for an ALD HfO{sub 2} film on a 1-nm-thick GeO{sub x} form by the in-situ thermal oxidation. It is suggested from physical analyses that the crystallization of cubic phase HfO{sub 2} can be induced by the formation of six-fold crystalline GeO{sub x} structures in the underlying GeO{sub x} interfacial layer.

Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging

International Nuclear Information System (INIS)

Warren, Anna J.; Armour, Wes; Axford, Danny; Basham, Mark; Connolley, Thomas; Hall, David R.; Horrell, Sam; McAuley, Katherine E.; Mykhaylyk, Vitaliy; Wagner, Armin; Evans, Gwyndaf

2013-01-01

A comparison of X-ray diffraction and radiographic techniques for the location and characterization of protein crystals is demonstrated on membrane protein crystals mounted within lipid cubic phase material. The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted in opaque or highly refractive materials. It is therefore essential that X-ray beamline technology develops in parallel to accommodate such difficult samples. In this paper, the use of X-ray microradiography and microtomography is reported as a tool for crystal visualization, location and characterization on the macromolecular crystallography beamlines at the Diamond Light Source. The technique is particularly useful for microcrystals and for crystals mounted in opaque materials such as lipid cubic phase. X-ray diffraction raster scanning can be used in combination with radiography to allow informed decision-making at the beamline prior to diffraction data collection. It is demonstrated that the X-ray dose required for a full tomography measurement is similar to that for a diffraction grid-scan, but for sample location and shape estimation alone just a few radiographic projections may be required

Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging

Energy Technology Data Exchange (ETDEWEB)

Warren, Anna J. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Armour, Wes [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Oxford e-Research Centre, 7 Keble Road, Oxford OX1 3QG (United Kingdom); Axford, Danny; Basham, Mark; Connolley, Thomas; Hall, David R. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); Horrell, Sam [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom); University of Liverpool, Liverpool L69 3BX (United Kingdom); McAuley, Katherine E.; Mykhaylyk, Vitaliy; Wagner, Armin; Evans, Gwyndaf, E-mail: gwyndaf.evans@diamond.ac.uk [Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom)

2013-07-01

A comparison of X-ray diffraction and radiographic techniques for the location and characterization of protein crystals is demonstrated on membrane protein crystals mounted within lipid cubic phase material. The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted in opaque or highly refractive materials. It is therefore essential that X-ray beamline technology develops in parallel to accommodate such difficult samples. In this paper, the use of X-ray microradiography and microtomography is reported as a tool for crystal visualization, location and characterization on the macromolecular crystallography beamlines at the Diamond Light Source. The technique is particularly useful for microcrystals and for crystals mounted in opaque materials such as lipid cubic phase. X-ray diffraction raster scanning can be used in combination with radiography to allow informed decision-making at the beamline prior to diffraction data collection. It is demonstrated that the X-ray dose required for a full tomography measurement is similar to that for a diffraction grid-scan, but for sample location and shape estimation alone just a few radiographic projections may be required.

Tetragonal-cubic phase boundary in nanocrystalline ZrO{sub 2}-Y{sub 2}O{sub 3} solid solutions synthesized by gel-combustion

Energy Technology Data Exchange (ETDEWEB)

Fabregas, Ismael O. [CINSO (Centro de Investigaciones en Solidos), CITEFA-CONICET, J.B. de La Salle 4397, 1603 Villa Martelli, Pcia. de Buenos Aires (Argentina); Craievich, Aldo F.; Fantini, Marcia C.A. [Instituto de Fisica, Universidade de Sao Paulo, Travessa R da Rua do Matao, No. 187, Cidade Universitaria, 05508-900 Sao Paulo (Brazil); Millen, Ricardo P.; Temperini, Marcia L.A. [Instituto de Quimica, Universidade de Sao Paulo, Avenida Prof. Lineu Prestes 748, Cidade Universitaria, 05508-900 Sao Paulo (Brazil); Lamas, Diego G., E-mail: dlamas@uncoma.edu.ar [CINSO (Centro de Investigaciones en Solidos), CITEFA-CONICET, J.B. de La Salle 4397, 1603 Villa Martelli, Pcia. de Buenos Aires (Argentina); Laboratorio de Caracterizacion de Materiales, Facultad de Ingenieria, Universidad Nacional del Comahue, Buenos Aires 1400, (8300) Neuquen Capital, Prov. de Neuquen (Argentina)

2011-04-21

Research highlights: > Gel-combustion synthesis yields compositionally homogeneous, single-phased ZrO{sub 2}-Y{sub 2}O{sub 3} nanopowders, that exhibit the presence at room temperature of three different phases depending on Y{sub 2}O{sub 3} content, namely two tetragonal forms (t' and t'') and the cubic phase. > Phase identification can be achieved by synchrotron XPD (SXPD) and Raman spectroscopy since the tetragonal forms and the cubic phase can be distinguished by these techniques. > The crystallographic features of ZrO{sub 2}-Y{sub 2}O{sub 3} nanopowders were determined by SXPD. They are similar to those reported by Yashima and coworkers for compositionally homogeneous materials containing larger (micro)crystals. However, the lattice parameters are slightly different and the axial ratios c/a of our t' samples are smaller than those reported by these authors. > Compositional t'/t'' and t''/cubic phase boundaries are located at (9 {+-} 1) and (10.5 {+-} 0.5) mol% Y{sub 2}O{sub 3}, respectively. > For the whole series of nanocrystalline ZrO{sub 2}-Y{sub 2}O{sub 3} solid solutions studied in the present work, no evidences of the presence of a mixture of phases - as reported by Yashima and coworkers for microcrystalline solid solutions - were detected. - Abstract: By means of synchrotron X-ray powder diffraction (SXPD) and Raman spectroscopy, we have detected, in a series of nanocrystalline and compositionally homogeneous ZrO{sub 2}-Y{sub 2}O{sub 3} solid solutions, the presence at room temperature of three different phases depending on Y{sub 2}O{sub 3} content, namely two tetragonal forms and the cubic phase. The studied materials, with average crystallite sizes within the range 7-10 nm, were synthesized by a nitrate-citrate gel-combustion process. The crystal structure of these phases was also investigated by SXPD. The results presented here indicate that the studied nanocrystalline ZrO{sub 2}-Y{sub 2}O{sub 3} solid

Formation of metastable cubic phase in Ce{sub 100−x}Al{sub x} (x=45, 50) alloys and their thermal and magnetic properties

Energy Technology Data Exchange (ETDEWEB)

Idzikowski, Bogdan, E-mail: idzi@ifmpan.poznan.pl [Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland); Śniadecki, Zbigniew [Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland); Puźniak, Roman [Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, 02-668 Warszawa (Poland); Kaczorowski, Dariusz [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wrocław (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland)

2017-01-01

Ce{sub 100−x}Al{sub x} (x=45 and 50) alloys were synthesized by rapid quenching technique in the form of ribbons composed of nanocrystalline phase of CeAl with the ClCs-type structure (Pm-3m space group) embedded in an amorphous matrix. The cubic CeAl phase is known as metastable with random distribution of Ce and Al atoms in the unit cell. The crystalline volume fraction is about 7.5% in Ce{sub 55}Al{sub 45} and 3% in Ce{sub 50}Al{sub 50}. The alloy Ce{sub 55}Al{sub 45} shows better thermal stability than Ce{sub 50}Al{sub 50}, indicated by higher effective activation energy and higher crystallization temperature. Small off-stoichiometry in Ce{sub 55}Al{sub 45} results in degrading the glass forming ability and promotes formation of the cubic CeAl phase, as confirmed by magnetic measurements. In both alloys, the Ce ions are in stable trivalent state and order magnetically near 20 K. Another magnetic phase transition close to 10 K was found for Ce{sub 50}Al{sub 50} and was attributed to the presence of the well-known stable orthorhombic CeAl phase. To the best of our knowledge, the magnetic behavior of the CeAl cubic phase is reported here for the first time. - Highlights: • Synthesis of metastable cubic CeAl phase by rapid quenching. • The Ce ions in Ce{sub 55}Al{sub 45} and Ce{sub 50}Al{sub 50} are in stable trivalent state. • Magnetic transition near 10 K connected with the orthorhombic CeAl phase. • Phase transition at about 20 K originates from the cubic CeAl phase.

/sup 87/Rb NMR study at the cubic to tetragonal phase transition in RbCaF/sub 3/

Energy Technology Data Exchange (ETDEWEB)

Bulou, A [Angers Univ., 72 - Le Mans (France). Centre Universitaire; Theveneau, H; Trokiner, A; Papon, P [Ecole Superieure de Physique et Chimie Industrielles, 75 - Paris (France)

1979-07-01

The /sup 87/Rb nuclear magnetic resonance spectrum, in perovskite single crystal of RbCaF/sub 3/, is studied above and below the cubic-to-tetragonal phase transition occurring at 198 K. In the high-temperature cubic phase, the temperature dependence of the resonance line amplitude deviates from the Curie law and this can be attributed to the existence of tetragonal domains. In the low temperature tetragonal phase, a second-order quadrupole shift of the central line is observed, from which the CaF/sub 6/ tilt angle (order parameter) is derived. The order parameter temperature dependence is described by a power law with a cross over from exponent 0.5 to exponent 0.32 at 150 K. The tilt angle PHI is compared to the values obtained from X-ray and neutron powder diffraction data.

Growth of cubic InN on r-plane sapphire

International Nuclear Information System (INIS)

Cimalla, V.; Pezoldt, J.; Ecke, G.; Kosiba, R.; Ambacher, O.; Spiess, L.; Teichert, G.; Lu, H.; Schaff, W.J.

2003-01-01

InN has been grown directly on r-plane sapphire substrates by plasma-enhanced molecular-beam epitaxy. X-ray diffraction investigations have shown that the InN layers consist of a predominant zinc blende (cubic) structure along with a fraction of the wurtzite (hexagonal) phase which content increases with proceeding growth. The lattice constant for zinc blende InN was found to be a=4.986 A. For this unusual growth of a metastable cubic phase on a noncubic substrate an epitaxial relationship was proposed where the metastable zinc blende phase grows directly on the r-plane sapphire while the wurtzite phase arises as the special case of twinning in the cubic structure

Deformation-induced phase transformation in 4H–SiC nanopillars

International Nuclear Information System (INIS)

Chen, Bin; Wang, Jun; Zhu, Yiwei; Liao, Xiaozhou; Lu, Chunsheng; Mai, Yiu-Wing; Ringer, Simon P.; Ke, Fujiu; Shen, Yaogen

2014-01-01

The deformation behaviour of single-crystal SiC nanopillars was studied by a combination of in situ deformation transmission electron microscopy and molecular dynamics simulations. An unexpected deformation-induced phase transformation from the 4H hexagonal structure to the 3C face-centred cubic structure was observed in these nanopillars at room temperature. Atomistic simulations revealed that the 4H to 3C phase transformation follows a stick–slip process with initiation and end stresses of 12.1–14.0 and 7.9–9.0 GPa, respectively. The experimentally measured stress of 9–10 GPa for the phase transformation falls within the range of these theoretical upper and lower stresses. The reasons for the phase transformation are discussed. The finding sheds light on the understanding of phase transformation in polytypic materials at low temperature

Electron backscatter diffraction studies of focused ion beam induced phase transformation in cobalt

Energy Technology Data Exchange (ETDEWEB)

Jones, H.G., E-mail: helen.jones@npl.co.uk [National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW (United Kingdom); Day, A.P. [Aunt Daisy Scientific Ltd, Claremont House, High St, Lydney GL15 5DX (United Kingdom); Cox, D.C. [National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW (United Kingdom); Advanced Technology Institute, University of Surrey, Guildford GU2 7XH (United Kingdom)

2016-10-15

A focused ion beam microscope was used to induce cubic to hexagonal phase transformation in a cobalt alloy, of similar composition to that of the binder phase in a hardmetal, in a controlled manner at 0°, 45° and 80° ion incident angles. The cobalt had an average grain size of ~ 20 μm, allowing multiple orientations to be studied, exposed to a range of doses between 6 × 10{sup 7} and 2 × 10{sup 10} ions/μm{sup 2}. Electron backscatter diffraction (EBSD) was used to determine the original and induced phase orientations, and area fractions, before and after the ion beam exposure. On average, less phase transformation was observed at higher incident angles and after lower ion doses. However there was an orientation effect where grains with an orientation close to (111) planes were most susceptible to phase transformation, and (101) the least, where grains partially and fully transformed at varying ion doses. - Highlights: •Ion-induced phase change in FCC cobalt was observed at multiple incidence angles. •EBSD was used to study the relationship between grain orientation and transformation. •Custom software analysed ion dose and phase change with respect to grain orientation. •A predictive capability of ion-induced phase change in cobalt was enabled.

Lipidic cubic phase serial millisecond crystallography using synchrotron radiation

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Przemyslaw Nogly

2015-03-01

Full Text Available Lipidic cubic phases (LCPs have emerged as successful matrixes for the crystallization of membrane proteins. Moreover, the viscous LCP also provides a highly effective delivery medium for serial femtosecond crystallography (SFX at X-ray free-electron lasers (XFELs. Here, the adaptation of this technology to perform serial millisecond crystallography (SMX at more widely available synchrotron microfocus beamlines is described. Compared with conventional microcrystallography, LCP-SMX eliminates the need for difficult handling of individual crystals and allows for data collection at room temperature. The technology is demonstrated by solving a structure of the light-driven proton-pump bacteriorhodopsin (bR at a resolution of 2.4 Å. The room-temperature structure of bR is very similar to previous cryogenic structures but shows small yet distinct differences in the retinal ligand and proton-transfer pathway.

Triclinic-cubic phase transition and negative expansion in the actinide IV (Th, U, Np, Pu) diphosphates

International Nuclear Information System (INIS)

Wallez, Gilles; Bregiroux, Damien; Raison, Philippe E.; Bykov, Denis; Konings, Rudy J.M.; Dacheux, Nicolas; Clavier, Nicolas; Delevoye, Laurent; Popa, Karin; Fitch, Andrew N.

2012-01-01

The AnP 2 O 7 diphosphates (An = Th, U, Np, Pu) have been synthesized by various routes depending on the stability of the An(IV) cation and its suitability for the unusual octahedral environment. Synchrotron and X-ray diffraction, thermal analysis, Raman spectroscopy, and 31 P nuclear magnetic resonance reveal them as a new family of diphosphates which probably includes the recently studied CeP 2 O 7 . Although they adopt at high temperature the same cubic archetypal cell as the other known MP 2 O 7 diphosphates, they differ by a very faint triclinic distortion at room temperature that results from an ordering of the P 2 O 7 units, as shown using high-resolution synchrotron diffraction for UP 2 O 7 . The uncommon triclinic-cubic phase transition is first order, and its temperature is very sensitive to the ionic radius of An(IV). The conflicting effects which control the thermal variations of the P-O-P angle are responsible for a strong expansion of the cell followed by a contraction at higher temperature. This inversion of expansion occurs at a temperature significantly higher than the phase transition, at variance with the parent compounds with smaller Mn(IV) cations in which the two phenomena coincide. As shown by various approaches, the P-O-b-P linkage remains bent in the cubic form. (authors)

Pressure-induced phase transformation in ZrW2O8 - Compressibility and thermal expansion of the orthorhombic phase

International Nuclear Information System (INIS)

Hu, Z.; Jorgensen, J.D.; Teslic, S.; Short, S.; Argyriou, D.N.

1997-01-01

In situ neutron powder diffraction has been used to show that the application of hydrostatic pressure at room temperature produces a transformation of ZrW 2 O 8 from the cubic to an orthorhombic phase beginning at 2.1 kbar and completed by 3.1 kbar, with a 5% reduction in volume. After release of pressure, the orthorhombic phase is retained at room temperature. Its thermal expansion is negative below room temperature, but is positive above room temperature with a transformation back to the cubic phase at about 390 K. The WO 4 groups are found to play the dominant role in both phase transformations. The volume compressibilities of the cubic and orthorhombic phases are 1.38 x 10 -3 and 1.53 x 10 -3 kbar -1 , respectively. (orig.)

A reduction method for phase equilibrium calculations with cubic equations of state

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D. V. Nichita

2006-09-01

Full Text Available In this work we propose a new reduction method for phase equilibrium calculations using a general form of cubic equations of state (CEOS. The energy term in the CEOS is a quadratic form, which is diagonalized by applying a linear transformation. The number of the reduction parameters is related to the rank of the matrix C with elements (1-Cij, where Cij denotes the binary interaction parameters (BIPs. The dimensionality of the problem depends only on the number of reduction parameters, and is independent of the number of components in the mixture.

Air annealing induced transformation of cubic CdSe microspheres into hexagonal nanorods and micro-pyramids

Energy Technology Data Exchange (ETDEWEB)

Kale, Rohidas B., E-mail: rb_kale@yahoo.co.in [Department of Physics, Institute of Science, Mumbai 400032, M.S. (India); Lu, Shih-Yuan, E-mail: sylu@mx.nthu.edu.tw [Department of Chemical Engineering, National Tsing-Hua University, Hsin-Chu 30013, Taiwan (China)

2015-08-15

Highlights: • Nanocrystalline CdSe thin films were deposited using inexpensive CBD method. • Air annealing induced structural and interesting morphological transformation. • The as-deposited CdSe thin films showed a blue shift in its optical spectra. • The films showed a red shift in their optical spectra after annealing. - Abstract: CdSe thin films have been deposited onto glass substrates using a chemical bath deposition method at relatively low temperatures (40 °C). The precursors used for the deposition of the thin films are cadmium nitrate hexahydrate, freshly prepared sodium selenosulfate solution and aqueous ammonia solution as a complex as well as pH adjusting reagent. In order to study the influence of air annealing on their physicochemical properties, the as-deposited CdSe thin films were further annealed at 200 °C and 400 °C for 3 h in air atmosphere. Significant changes in the morphology and photonic properties were clearly observed after the thermal annealing of the CdSe thin films. The as-deposited CdSe films grow with the cubic phase that transforms into mixed cubic and hexagonal wurtzite phase with improved crystalline quality of the films after the air annealing. Morphological observation reveals that the as-deposited thin films grow with multilayer that consists of network or mesh like structure, uniformly deposited on the glass substrate over which microspheres are uniformly distributed. After air annealing, CdSe nanorods emerged from the microspheres along with conversion of few microspheres into micro-pyramids. The UV–visible study illustrates that the as-deposited thin film shows blue shifts in its optical spectrum and the spectrum was red-shifted after annealing the CdSe thin films. The band gap of the CdSe thin films were found to be decreased after the thermal treatment.

Synthesis of Cubic Phase-Co Microspheres by Mechanical Solid-State Reaction-Thermal Decomposition and Research on Its Growth Kinetics

Directory of Open Access Journals (Sweden)

Ying Deng

2016-01-01

Full Text Available Cubic phase cobalt (Co, which can be used as a key component for composite materials given its excellent ductility and internal structure, is not easy to obtain at room temperature. In this study, oxalic acid and cobalt nitrate are used as raw materials to synthesize the cobalt oxalate precursor, which has a stable structure with a five-membered chelate ring. Cobalt oxalate microspheres, having a high internal energy content, were prepared by using mechanical solid-state reaction in the presence of a surfactant, which can produce spherical micelles. The thermal decomposition of the precursor was carried out by maintaining it in a nitrogen atmosphere at 450°C for 3 h. At the end of the procedure, 100 nm cubic phase-Co microspheres, stable at room temperature, were obtained. Isothermal and nonisothermal kinetic mechanisms of cobalt grain growth were investigated. The cubic-Co grain growth activation energy, Q, was calculated in this study to be 71.47 kJ/mol. The required reaction temperature was low, making the production process simple and suitable for industrial applications.

Spectra and energy levels of Eu{sup 3+} in cubic phase Gd{sub 2}O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Smith, Eric R. [Kratos Defense and Security Solutions, Inc., 5030 Bradford Dr., Huntsville, AL 35805 (United States); Gruber, John B. [Department of Physics and Astronomy, University of Texas at San Antonio, San Antonio, TX 78249-0697 (United States); Wellenius, Patrick; Muth, John F. [Department of Electrical and Computer Engineering, NC State University, Raleigh, NC 27606 (United States); Everitt, Henry O. [Department of Physics, Duke University, Durham, NC 27708 (United States); Army Aviation and Missile RD and E Center, Redstone Arsenal, AL 35898 (United States)

2010-07-15

In pulsed laser deposition of the sesquioxide semiconductor Gd{sub 2}O{sub 3}, adjusting the chamber oxygen pressure controls the crystalline structure of the host. This technique was used to deposit thin films of nominally 1.6% by weight europium-doped, cubic phase Gd{sub 2}O{sub 3} using 50 mTorr of oxygen. Structural measurements using high-resolution transmission electron microscopy and selected area electron diffraction confirm the films were polycrystalline, cubic phase Eu:Gd{sub 2}O{sub 3}. The spectroscopic assignment of emission lines to specific radiative transitions within the trivalent Eu ion is confirmed by theoretical analysis of the appropriate crystal field Hamiltonian. Detailed crystal-field splittings are presented for the {sup 5}D{sub J=0-2} and {sup 7}F{sub J=0-5} multiplet manifolds of Eu{sup 3+} in this host material. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

Phase portraits of cubic polynomial vector fields of Lotka-Volterra type having a rational first integral of degree 2

International Nuclear Information System (INIS)

Cairo, Laurent; Llibre, Jaume

2007-01-01

We classify all the global phase portraits of the cubic polynomial vector fields of Lotka-Volterra type having a rational first integral of degree 2. For such vector fields there are exactly 28 different global phase portraits in the Poincare disc up to a reversal of sense of all orbits

Different phases of a system of hard rods on three dimensional cubic lattice

Science.gov (United States)

Vigneshwar, N.; Dhar, Deepak; Rajesh, R.

2017-11-01

We study the different phases of a system of monodispersed hard rods of length k on a cubic lattice, using an efficient cluster algorithm able to simulate densities close to the fully-packed limit. For k≤slant 4 , the system is disordered at all densities. For k=5, 6 , we find a single density-driven transition, from a disordered phase to high density layered-disordered phase, in which the density of rods of one orientation is strongly suppressed, breaking the system into weakly coupled layers. Within a layer, the system is disordered. For k ≥slant 7 , three density-driven transitions are observed numerically: isotropic to nematic to layered-nematic to layered-disordered. In the layered-nematic phase, the system breaks up into layers, with nematic order in each layer, but very weak correlation between the ordering directions of different layers. We argue that the layered-nematic phase is a finite-size effect, and in the thermodynamic limit, the nematic phase will have higher entropy per site. We expect the systems of rods in four and higher dimensions will have a qualitatively similar phase diagram.

Electric-field-induced paraelectric to ferroelectric phase transformation in prototypical polycrystalline BaTiO3

International Nuclear Information System (INIS)

Wang, Zhiyang; Hinterstein, Manuel; Daniels, John E.; Webber, Kyle G.; Hudspeth, Jessica M.

2014-01-01

An electric-field-induced paraelectric cubic to ferroelectric tetragonal phase transformation has been directly observed in prototypical polycrystalline BaTiO 3 at temperatures above the Curie point (T C ) using in situ high-energy synchrotron X-ray diffraction. The transformation persisted to a maximum temperature of 4 °C above T C . The nature of the observed field-induced transformation and the resulting development of domain texture within the induced phase were dependent on the proximity to the transition temperature, corresponding well to previous macroscopic measurements. The transition electric field increased with increasing temperature above T C , while the magnitude of the resultant tetragonal domain texture at the maximum electric field (4 kV mm −1 ) decreased at higher temperatures. These results provide insights into the phase transformation behavior of a prototypical ferroelectric and have important implications for the development of future large-strain phase-change actuator materials.

Plastic fluctuations in empty crystals formed by cubic wireframe particles

Science.gov (United States)

McBride, John M.; Avendaño, Carlos

2018-05-01

We present a computer simulation study of the phase behavior of colloidal hard cubic frames, i.e., particles with nonconvex cubic wireframe geometry interacting purely by excluded volume. Despite the propensity of cubic wireframe particles to form cubic phases akin to their convex counterparts, these particles exhibit unusual plastic fluctuations in which a random and dynamic fraction of particles rotate around their lattice positions in the crystal lattice while the remainder of the particles remains fully ordered. We argue that this unexpected effect stems from the nonconvex geometry of the particles in which the faces of a particle can be penetrated by the vertices of the nearest neighbors even at high number densities.

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

New lipid family that forms inverted cubic phases in equilibrium with excess water: molecular structure-aqueous phase structure relationship for lipids with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains.

Science.gov (United States)

Yamashita, Jun; Shiono, Manzo; Hato, Masakatsu

2008-10-02

With a view to discovering a new family of lipids that form inverted cubic phases, the aqueous phase behavior of a series of lipids with isoprenoid-type hydrophobic chains has been examined over a temperature range from -40 to 65 degrees C by using optical microscopy, DSC (differential scanning calorimetry), and SAXS (small-angle X-ray scattering) techniques. The lipids examined are those with 5,9,13,17-tetramethyloctadecyl and 5,9,13,17-tetramethyloctadecanoyl chains linked to a series of headgroups, that is, erythritol, pentaerythritol, xylose, and glucose. All of the lipid/water systems displayed a "water + liquid crystalline phase" two-phase coexistence state when sufficiently diluted. The aqueous phase structures of the most diluted liquid crystalline phases in equilibrium with excess water depend both on the lipid molecular structure and on the temperature. Given an isoprenoid chain, the preferred phase consistently follows a phase sequence of an H II (an inverted hexagonal phase) to a Q II (an inverted bicontinuous cubic phase) to an L alpha (a lamellar phase) as A* (cross-section area of the headgroup) increases. For a given lipid/water system, the phase sequence observed as the temperature increases is L alpha to Q II to H II. The present study allowed us to find four cubic phase-forming lipid species, PEOC 18+4 [mono- O-(5,9,13,17-tetramethyloctadecyl)pentaerythritol], beta-XylOC 18+4 [1- O-(5,9,13,17-tetramethyloctadecyl)-beta- d-xylopyranoside], EROCOC 17+4 [1- O-(5,9,13,17-tetramethyloctadecanoyl)erythritol], and PEOCOC 17+4 [mono- O-(5,9,13,17-tetramethyloctadecanoyl)pentaerythritol]. The values of T K (hydrated solid-liquid crystalline phase transition temperature) of the cubic phase-forming lipids are all below 0 degrees C. Quantitative analyses of the lipid molecular structure-aqueous phase structure relationship in terms of the experimentally evaluated "surfactant parameter" allow us to rationally select an optimum combination of hydrophilic

Pressure-induced anomalous phase transitions and colossal enhancement of piezoelectricity in PbTiO3.

Science.gov (United States)

Wu, Zhigang; Cohen, Ronald E

2005-07-15

We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition sequence induced by pressure, and a morphotropic phase boundary in a pure compound using first-principles calculations. Huge dielectric and piezoelectric coupling constants occur in the transition regions, comparable to those observed in the new complex single-crystal solid-solution piezoelectrics such as Pb(Mg(1/3)Nb(2/3))O3-PbTiO3, which are expected to revolutionize electromechanical applications. Our results show that morphotropic phase boundaries and giant piezoelectric effects do not require intrinsic disorder, and open the possibility of studying this effect in simple systems.

Cubic-to-Tetragonal Phase Transitions in Ag-Cu Nano rods

International Nuclear Information System (INIS)

Delogu, F.; Mascia, M.

2012-01-01

Molecular dynamics simulations have been used to investigate the structural behavior of nano rods with square cross section. The nano rods consist of pure Ag and Cu phases or of three Ag and Cu domains in the sequence Ag-Cu-Ag or Cu-Ag-Cu. Ag and Cu domains are separated by coherent interfaces. Depending on the side length and the size of individual domains, Ag and Cu can undergo a transition from the usual face-centered cubic structure to a body-centered tetragonal one. Such transition can involve the whole nano rod, or only the Ag domains. In the latter case, the transition is accompanied by a loss of coherency at the Ag-Cu interfaces, with a consequent release of elastic energy. The observed behaviors are connected with the stresses developed at the nano rod surfaces.

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

International Nuclear Information System (INIS)

Paliwal, Uttam; Joshi, Kunj Bihari

2011-01-01

Structural parameters and electronic band structure of anti-A-sesquioxide (aAs) type γ-Be 3 N 2 are presented following the first-principles linear combination of atomic orbitals method within the framework of a posteriori density-functional theory implemented in the CRYSTAL code. Pressure-induced phase transitions among the four polymorphs α, β, cubic-γ and aAs-γ of Be 3 N 2 are examined. Enthalpy-pressure curves do not show the possibility of pressure-induced structural phase transition to the cubic-γ phase. However, α → aAs-γ and β → aAs-γ structural phase transitions are observed at 139 GPa and 93 GPa, respectively. Band structure calculations predict that aAs-γ Be 3 N 2 is an indirect semiconductor with 4.73 eV bandgap at L point. Variation of bandgap with pressure and deformation potentials are studied for the α, β and aAs-γ polymorphs. Pressure-dependent band structure calculations reveal that, within the low-pressure limit, bandgaps of β and aAs-γ increase with pressure unlike α-Be 3 N 2 .

Cubic martensite in high carbon steel

Science.gov (United States)

Chen, Yulin; Xiao, Wenlong; Jiao, Kun; Ping, Dehai; Xu, Huibin; Zhao, Xinqing; Wang, Yunzhi

2018-05-01

A distinguished structural characteristic of martensite in Fe-C steels is its tetragonality originating from carbon atoms occupying only one set of the three available octahedral interstitial sites in the body-centered-cubic (bcc) Fe lattice. Such a body-centered-tetragonal (bct) structure is believed to be thermodynamically stable because of elastic interactions between the interstitial carbon atoms. For such phase stability, however, there has been a lack of direct experimental evidence despite extensive studies of phase transformations in steels over one century. In this Rapid Communication, we report that the martensite formed in a high carbon Fe-8Ni-1.26C (wt%) steel at room temperature induced by applied stress/strain has actually a bcc rather than a bct crystal structure. This finding not only challenges the existing theories on the stability of bcc vs bct martensite in high carbon steels, but also provides insights into the mechanism for martensitic transformation in ferrous alloys.

Additives and solvents-induced phase and morphology modification of NaYF_4 for improving up-conversion emission

International Nuclear Information System (INIS)

Zhuang, Jianle; Yang, Xianfeng; Wang, Jing; Lei, Bingfu; Liu, Yingliang; Wu, Mingmei

2016-01-01

Both cubic and hexagonal NaYF_4 were synthesized in different reaction systems via hydro/solvo-thermal route. The effects of reaction temperature, solvents, and additives on the synthesis of NaYF_4 have been studied in detail. It has been shown that phase transformation from cubic NaYF_4 to hexagonal NaYF_4 always occurred. The sequence of the ability for inducing the phase transformation was ethanol>H_2O>acetic acid. It is found that ethanol can not only facilitate the formation of hexagonal NaYF_4 but also control the growth of the crystal. This is quite unusual for the growth of H-NaYF_4. The up-conversion emission properties of Yb/Er co-doped NaYF_4 have also been investigated and the results demonstrated some general principles for improving up-conversion emission. - Graphical abstract: Additives and solvents can induce the phase transformation of NaYF_4, typically the use of organic sodium salt and ethanol. - Highlights: • The effect of additives and solvents on the synthesis of NaYF_4 was studied in detail. • Ethanol can facilitate the formation of H-NaYF_4 while acetic acid restrain it. • Three general principles for improving up-conversion emission were summarized.

Study of the cubic - to - monoclinic transformation in magnesia partially stabilized zirconia

International Nuclear Information System (INIS)

Muccillo, R.

1988-01-01

The transformation of the cubic phase to the stable monoclinic phase in ZrO 2 : 3%MgO quenched from 1450 0 C to RT has been studied by X-ray diffractometry in order to explain the thermal hysteresis in the electrical conductivity. The monoclinic-to-cubic ratio has been measured for samples annealed in the 500 0 C-1000 0 C temperature range. The results show that the decrease in the cubic phase content is the main responsible for the thermal hysteresis in the electrical conductivity of the magnesia partially stabilized zirconia solid electrolytes. (author) [pt

First principles study of the structural and electronic properties of double perovskite Ba2YTaO6 in cubic and tetragonal phases

International Nuclear Information System (INIS)

Deluque Toro, C.E.; Rodríguez M, Jairo Arbey; Landínez Téllez, D.A.; Moreno Salazar, N.O.; Roa-Rojas, J.

2014-01-01

The Ba 2 YTaO 6 double perovskite presents a transition from cubic (Fm−3m) to tetragonal structure (I4/m) at high temperature. In this work, we present a detailed study of the structural and electronic properties of the double perovskite Ba 2 YTaO 6 in space group Fm−3m and I4/m. Calculations were made with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations. From the minimization of energy as a function of volume and the fitting of the Murnaghan equation some structural characteristics were determined as, for example, total energy, lattice parameter (a=8.50 Å in cubic phase and a=5.985 Å and c=8.576 Å in tetragonal), bulk modulus (135.6 GPa in cubic phase and 134.1 GPa in tetragonal phase) and its derivative. The study of the electronic characteristics was performed from the analysis of the electronic density of states (DOS). We find a non-metallic behavior for this with a direct band gap of approximately 3.5 eV and we found that the Ba 2 YTaO 6 (I4/m) phase is the most stable one. © 2013 Elsevier Science. All rights reserved

Laser shock processing on microstructure and hardness of polycrystalline cubic boron nitride tools with and without nanodiamond powders

International Nuclear Information System (INIS)

Melookaran, Roslyn; Melaibari, Ammar; Deng, Cheng; Molian, Pal

2012-01-01

Highlights: ► Laser shock waves hardened polycrystalline cubic boron nitride tools by up to 15%. ► Laser shock waves can build layer-by-layer of nanodiamond to form micro-diamond tools. ► Multiple laser shocks induce significant phase transitions in cBN and nanodiamond. -- Abstract: High amplitude, short duration shock waves created by a 1064 nm, 10 ns Q-switched Nd:YAG laser were used to increase the hardness as well as build successive layers of nanodiamond on sintered polycrystalline cubic boron nitride (PcBN) tools. Multiple scans of laser shocking were applied. Scanning electron microscopy, Raman spectroscopy, Tukon microhardness tester, and optical surface profilometer were used to evaluate the microstructure, phase change, Vicker’s microhardness and surface roughness. Results indicated that laser shock processing of plain PcBN changed the binder concentration, caused phase transition from cubic to hexagonal form, increased the hardness, and almost unaffected surface roughness. Laser shock wave sintering of nanodiamond powders on PcBN resulted in deagglomeration and layer-by-layer build-up of nanoparticles for a thickness of 30 μm inferring that a novel solid freeform technique designated as “shock wave induced freeform technique (SWIFT)” is being discovered for making micro-tools. Depending on the number of multiple laser shocks, the hardness of nanodiamond compact was lower or higher than that of PcBN. It is hypothesized that nanodiamond particles could serve as crack deflectors, increasing the fracture toughness of PcBN.

Cubic phase nanoparticles for sustained release of ibuprofen: formulation, characterization, and enhanced bioavailability study

Science.gov (United States)

Dian, Linghui; Yang, Zhiwen; Li, Feng; Wang, Zhouhua; Pan, Xin; Peng, Xinsheng; Huang, Xintian; Guo, Zhefei; Quan, Guilan; Shi, Xuan; Chen, Bao; Li, Ge; Wu, Chuanbin

2013-01-01

In order to improve the oral bioavailability of ibuprofen, ibuprofen-loaded cubic nanoparticles were prepared as a delivery system for aqueous formulations. The cubic inner structure was verified by cryogenic transmission electron microscopy. With an encapsulation efficiency greater than 85%, the ibuprofen-loaded cubic nanoparticles had a narrow size distribution around a mean size of 238 nm. Differential scanning calorimetry and X-ray diffraction determined that ibuprofen was in an amorphous and molecular form within the lipid matrix. The in vitro release of ibuprofen from cubic nanoparticles was greater than 80% at 24 hours, showing sustained characteristics. The pharmacokinetic study in beagle dogs showed improved absorption of ibuprofen from cubic nanoparticles compared to that of pure ibuprofen, with evidence of a longer half-life and a relative oral bioavailability of 222% (P ibuprofen-loaded cubic nanoparticles provide a promising carrier candidate with an efficient drug delivery for therapeutic treatment. PMID:23468008

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

Science.gov (United States)

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

2017-10-01

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

Tricritical behaviour in the phase transition induced by electron-hole pairing

International Nuclear Information System (INIS)

Crisan, M.

1980-01-01

The electron-hole pairing, which is possible in metals or semiconductors, can give condensed phases with two order parameters. If the coupling between the two order parameters is considered, the free energy functional is similar with the free energy of a n-component spin system with cubic anisotropy. Using the Wagner hypothesis (tricritical scaling) the non-linear scaling fields have been calculated. In order to perform the calculation of the nonlinear fields we used the method given by Rudnick and Nelson to solve the recursion relations for the 4-epsilon-dimensional system with n=6 components. The present calculation in the frame-work of the renormalization-group approach confirms the result obtained in the mean-field theory that the coupling of the two order parameters induces a first order phase transition. (author)

Structural study on cubic-tetragonal transition of CH3NH3PbI3

International Nuclear Information System (INIS)

Kawamura, Yukihiko; Mashiyama, Hiroyuki; Hasebe, Katsuhiko

2002-01-01

The cubic-tetragonal phase transition of CH 3 NH 3 PbI 3 was investigated by single crystal X-ray diffractometry. The crystal structure was refined at five temperatures in the tetragonal phase. The PbI 6 octahedron rotates around the c-axis alternatively to construct the SrTiO 3 -type tetragonal structure. A methylammonium ion is partially ordered; 24 disordered states in the cubic phase are reduced to 8. With decreasing temperature, the rotation angle of the octahedron increases monotonically, which indicates it is an order parameter of the cubic-tetragonal transition. (author)

Effects of quadratic and cubic nonlinearities on a perfectly tuned parametric amplifier

DEFF Research Database (Denmark)

Neumeyer, Stefan; Sorokin, Vladislav; Thomsen, Jon Juel

2016-01-01

We consider the performance of a parametric amplifier with perfect tuning (two-to-one ratio between the parametric and direct excitation frequencies) and quadratic and cubic nonlinearities. A forced Duffing–Mathieu equation with appended quadratic nonlinearity is considered as the model system......, and approximate analytical steady-state solutions and corresponding stabilities are obtained by the method of varying amplitudes. Some general effects of pure quadratic, and mixed quadratic and cubic nonlinearities on parametric amplification are shown. In particular, the effects of mixed quadratic and cubic...... nonlinearities may generate additional amplitude–frequency solutions. In this case an increased response and a more phase sensitive amplitude (phase between excitation frequencies) is obtained, as compared to the case with either pure quadratic or cubic nonlinearity. Furthermore, jumps and bi...

Initial stages of ion beam-induced phase transformations in Gd2O3 and Lu2O3

Science.gov (United States)

Chen, Chien-Hung; Tracy, Cameron L.; Wang, Chenxu; Lang, Maik; Ewing, Rodney C.

2018-02-01

The atomic-scale evolution of lanthanide sesquioxides Gd2O3 and Lu2O3 irradiated with 1 MeV Kr ions at room temperature and 120 K, up to fluences of 1 × 1016 ions/cm2 (˜20 dpa), has been characterized by in situ transmission electron microscopy. At room temperature, both oxides exhibited high radiation tolerance. Irradiation did not cause any observable structural change in either material, likely due to the mobility of irradiation-induced point defects, causing efficient defect annihilation. For Gd2O3, having the larger cation ionic radius of the two materials, an irradiation-induced stacking fault structure appeared at low fluences in the low temperature irradiation. As compared with the cubic-to-monoclinic phase transformations known to result from higher energy (˜GeV) ion irradiation, Kr ions of lower energies (˜MeV) yield much lower rates of damage accumulation and thus less extensive structural modification. At a fluence of 2.5 × 1015 ions/cm2, only the initial stages of the cubic-to-monoclinic (C to B) phase transformation process, consisting of the formation and aggregation of defects, have been observed.

Photo-induced charge-transfer phase transition of rubidium manganese hexacyanoferrate in ferromagnetic and paramagnetic states

International Nuclear Information System (INIS)

Tokoro, Hiroko; Hashimoto, Kazuhito; Ohkoshi, Shin-ichi

2007-01-01

A charge transfer phase transition with thermal hysteresis loop is observed in a series of rubidium manganese hexacyanoferrates, RbMn[Fe(China) 6 ] (1), Rb 0.88 Mn[Fe(China) 6 ] 0.96 .0.6H 2 O (2), and Rb 0.97 Mn[Fe(China) 6 ] 0.99 .0.2H 2 O (3). This phase transition is accompanied by a structural change from cubic (F4-bar 3m) to tetragonal (I4-bar m2). Its high-temperature (HT) and low-temperature (LT) phases are composed of Mn II (S=2/5)NC-Fe III (S=1/2) and Mn III (S=2)-NC-Fe II (S=0), respectively. The phase transition is caused by a metal-to-metal charge transfer from Mn II to Fe III and a Jahn-Teller distortion of the produced Mn III ion. At the ferromagnetic state in LT phase of 2, the photo-induced phase transition is observed, i.e., magnetization is quenched by the irradiation with only one shot of laser pulse. This phenomenon is caused by a photo-induced phase transition from the LT phase to the HT phase. In 3, optical switching between LT and HT phases at room temperature in paramagnetic region is observed

Martensitic cubic → tetragonal transition

International Nuclear Information System (INIS)

Schumann, H.

1983-01-01

Indium-thallium alloys containing 14 to 30% At. Tl have a cubic face-centred beta phase wich changes into a tetragonal face-centred alpha martensite during solidification. The martensite contains twin crystals that are large enough to be seen by means of a light microscope. The phenomenological crystallographic martensite theory was used to calculate Miller's index of the habit plane, the formation of the surface relief, the orientation relations and the critical thickness ratio of the twins. In a beta monocrystal frequently only one of the 24 crystallographic possible habit planes are formed at one end of the sample and migrate through the whole crystal when the temperature drops. Externally applied tension and compression influence in different ways the direction in which the habit plane moves and can even destroy the twinned structure, i.e. they can modify the substructure of the martensite crystal. This induces superelasticity, an effect that has also been described quantitatively. (author)

Additives and solvents-induced phase and morphology modification of NaYF{sub 4} for improving up-conversion emission

Energy Technology Data Exchange (ETDEWEB)

Zhuang, Jianle, E-mail: zhuangjianle@126.com [Guangdong Provincial Engineering Technology Research Center for Optical Agriculture, College of Materials and Energy, South China Agricultural University, Guangzhou 510642 (China); MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275 (China); Yang, Xianfeng; Wang, Jing [MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275 (China); Lei, Bingfu; Liu, Yingliang [Guangdong Provincial Engineering Technology Research Center for Optical Agriculture, College of Materials and Energy, South China Agricultural University, Guangzhou 510642 (China); Wu, Mingmei, E-mail: ceswmm@mail.sysu.edu.cn [MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275 (China)

2016-01-15

Both cubic and hexagonal NaYF{sub 4} were synthesized in different reaction systems via hydro/solvo-thermal route. The effects of reaction temperature, solvents, and additives on the synthesis of NaYF{sub 4} have been studied in detail. It has been shown that phase transformation from cubic NaYF{sub 4} to hexagonal NaYF{sub 4} always occurred. The sequence of the ability for inducing the phase transformation was ethanol>H{sub 2}O>acetic acid. It is found that ethanol can not only facilitate the formation of hexagonal NaYF{sub 4} but also control the growth of the crystal. This is quite unusual for the growth of H-NaYF{sub 4}. The up-conversion emission properties of Yb/Er co-doped NaYF{sub 4} have also been investigated and the results demonstrated some general principles for improving up-conversion emission. - Graphical abstract: Additives and solvents can induce the phase transformation of NaYF{sub 4}, typically the use of organic sodium salt and ethanol. - Highlights: • The effect of additives and solvents on the synthesis of NaYF{sub 4} was studied in detail. • Ethanol can facilitate the formation of H-NaYF{sub 4} while acetic acid restrain it. • Three general principles for improving up-conversion emission were summarized.

Characteristics of the stress-induced formation of R-phase in ultrafine-grained NiTi shape memory wire

International Nuclear Information System (INIS)

Olbricht, J.; Yawny, A.; Pelegrina, J.L.; Eggeler, G.; Yardley, V.A.

2013-01-01

Highlights: •We investigated the stress-induced formation of R-phase in NiTi shape memory wires. •The R-phase related strains were isolated from the overall stress-strain-behavior. •The stress–strain characteristics of R-phase suggest a homogeneous transformation. •Thermography confirms the homogeneous R-phase formation in ultrafine-grained NiTi. -- Abstract: The transformation between the cubic B2 and monoclinic B19′ phases in ultrafine-grained pseudoelastic NiTi can occur as a two-step process involving the intermediate rhombohedral R-phase. Experimental work using differential scanning calorimetry, electrical resistance measurements and transmission electron microscopy has demonstrated the formation of this intermediate phase during thermal cycling and during mechanical loading. In the present paper, complementary mechanical and thermographic results are presented which allow to further assess the character of the stress-induced R-phase formation. The transformation from B2 to R-phase is demonstrated to occur homogeneously within the gauge length rather than via advancing Lüders-type transition regions as it is the case in the localized transformation from B2 or R-phase to B19′

First principles study of the structural and electronic properties of double perovskite Ba{sub 2}YTaO{sub 6} in cubic and tetragonal phases

Energy Technology Data Exchange (ETDEWEB)

Deluque Toro, C.E., E-mail: deluquetoro@gmail.com [Grupo de Nuevos Materiales, Universidad Popular del Cesar, Valledupar (Colombia); Rodríguez M, Jairo Arbey [Grupo de Estudios de Materiales—GEMA, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Landínez Téllez, D.A. [Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Moreno Salazar, N.O. [Departamento de Física, Universidade Federal de Sergipe (Brazil); Roa-Rojas, J. [Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia)

2014-12-15

The Ba{sub 2}YTaO{sub 6} double perovskite presents a transition from cubic (Fm−3m) to tetragonal structure (I4/m) at high temperature. In this work, we present a detailed study of the structural and electronic properties of the double perovskite Ba{sub 2}YTaO{sub 6} in space group Fm−3m and I4/m. Calculations were made with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations. From the minimization of energy as a function of volume and the fitting of the Murnaghan equation some structural characteristics were determined as, for example, total energy, lattice parameter (a=8.50 Å in cubic phase and a=5.985 Å and c=8.576 Å in tetragonal), bulk modulus (135.6 GPa in cubic phase and 134.1 GPa in tetragonal phase) and its derivative. The study of the electronic characteristics was performed from the analysis of the electronic density of states (DOS). We find a non-metallic behavior for this with a direct band gap of approximately 3.5 eV and we found that the Ba{sub 2}YTaO{sub 6} (I4/m) phase is the most stable one. {sup ©} 2013 Elsevier Science. All rights reserved.

Collective dynamics and self-diffusion in a diblock copolymer melt in the body-centered cubic phase

DEFF Research Database (Denmark)

Papadakis, C.M.; Rittig, F.; Almdal, K.

2004-01-01

The structure and dynamics of a strongly asymmetric poly(ethylene propylene)poly (dimethylsiloxane) (PEP-PDMS) diblock copolymer in the melt have been studied over a wide temperature range. Small-angle neutron scattering reveals that the sample exhibits two stable phases in this temperature range......: Above the order-to-disorder transition temperature, it is disordered, whereas the domain structure is body-centered cubic (bcc) below, being stable down to the lowest temperatures measured. In the disordered state, dynamic light scattering (DLS) in the polarized geometry reveals the heterogeneity mode...

Pressure-induced phase transitions and templating effect in three-dimensional organic-inorganic hybrid perovskites

Science.gov (United States)

Lee, Yongjae; Mitzi, David; Barnes, Paris; Vogt, Thomas

2003-07-01

Pressure-induced structural changes of conducting halide perovskites (CH3NH3)SnI3, (CH3NH3)0.5(NH2CH=NH2)0.5SnI3, and (NH2CH=NH2)SnI3, have been investigated using synchrotron x-ray powder diffraction. In contrast to low-temperature structural changes, no evidence of an increased ordering of the organic cations was observed under pressure. Instead, increase in pressure results first in a ReO3-type doubling of the primitive cubic unit cell, followed by a symmetry distortion, and a subsequent amorphization above 4 GPa. This process is reversible and points towards a pressure-induced templating role of the organic cation. Bulk compressions are continuous across the phase boundaries. The compressibilities identify these hybrids as the most compressible perovskite system ever reported. However, the Sn-I bond compressibility in (CH3NH3)SnI3 shows a discontinuity within the supercell phase. This is possibly due to an electronic localization.

Ion irradiation-induced diffusion in bixbyite-fluorite related oxides: Dislocations and phase transformation

Energy Technology Data Exchange (ETDEWEB)

Rolly, Gaboriaud, E-mail: Rolly.gaboriaud@univ-poitiers.fr [Institut Pprime, CNRS-University of Poitiers, SP2MI-BP 30179, 86962 Chasseneuil-Futuroscope (France); Fabien, Paumier [Institut Pprime, CNRS-University of Poitiers, SP2MI-BP 30179, 86962 Chasseneuil-Futuroscope (France); Bertrand, Lacroix [CSIC – University of Sevilla, Avenida Américo Vespucio, 49, 41092 Sevilla (Spain)

2014-05-01

Ion-irradiation induced diffusion and the phase transformation of a bixbyite-fluorite related rare earth oxide thin films are studied. This work is focused on yttrium sesquioxide, Y{sub 2}O{sub 3}, thin films deposited on Si (1 0 0) substrates using the ion beam sputtering technique (IBS). As-deposited samples were annealed ant then irradiated at cryogenic temperature (80 K) with 260 keV Xe{sup 2+} at different fluences. The irradiated thin oxide films are characterized by X-ray diffraction. A cubic to monoclinic phase transformation was observed. Analysis of this phenomenon is done in terms of residual stresses. Stress measurements as a function of irradiation fluences were realised using the XRD-sin{sup 2}ψ method. Stress evolution and kinetic of the phase transformation are compared and leads to the role-played by the nucleation of point and extended defects.

Twinning induced by the rhombohedral to orthorhombic phase transition in lanthanum gallate (LaGaO3)

Science.gov (United States)

Wang, W. L.; Lu, H. Y.

2006-10-01

Phase-transformation-induced twins in pressureless-sintered lanthanum gallate (LaGaO3) ceramics have been analysed using the transmission electron microscopy (TEM). Twins are induced by solid state phase transformation upon cooling from the rhombohedral (r, Rbar{3}c) to orthorhombic ( o, Pnma) symmetry at ˜145°C. Three types of transformation twins {101} o , {121} o , and {123} o were found in grains containing multiple domains that represent orientation variants. Three orthorhombic orientation variants were distinguished from the transformation domains converged into a triple junction. These twins are the reflection type as confirmed by tilting experiment in the microscope. Although not related by group-subgroup relation, the transformation twins generated by phase transition from rhombohedral to orthorhombic are consistent with those derived from taking cubic Pm {bar {3}}m aristotype of the lowest common supergroup symmetry as an intermediate metastable structure. The r→ o phase transition of first order in nature may have occurred by a diffusionless, martensitic-type or discontinuous nucleation and growth mechanism.

First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3

Science.gov (United States)

Xu, Yong-Qiang; Wu, Shao-Yi; Ding, Chang-Chun; Wu, Li-Na; Zhang, Gao-Jun

2018-03-01

The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.

Ab initio pseudopotential studies of cubic BC2N under high pressure

International Nuclear Information System (INIS)

Pan Zicheng; Sun Hong; Chen Changfeng

2005-01-01

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

Structure and stability of nonstoichiometric cubic phase δ-NbN1.2(O,C)

International Nuclear Information System (INIS)

Shalaeva, E.V.; Mitrofanov, B.V.; Shveikin, G.P.

1996-01-01

The nonstoichiometric δ-niobium nitride with surplus content of nitrogen atoms and the NaCl-type structure (a=0.439 nm), i.e. δ-NbN 1.2 (O, C), is stabilized in epitaxial deposited films. The diffraction patterns of these films display intensive diffuse scattering with regular intensity vanishings in the form of plane regions in the vicinity of structural and superstructural reciprocal space points of the δ-phase and in the form of spherical surfaces in the neighbourhood of structural points. The analysis performed shows that this scattering can be associated with the presence of mixed-nature short-range order regions in the nonstoichiometric δ-NbN 1.2 (O, C) phase which are characterized by longitudinal uncorrelated atomic displacement waves, as well as by concentration-type waves. The ordered oxycarbonitride phase (X-phase) described in the first approximation by the cubic lattice with parameter a=0.392 nm is found to precipitate when annealing the films at T=873 K. It has been established that the diffuse scattering occurring in δ-NbN 1.2 (O, C) and the structure of short-range order regions exhibit certain correlation with the structure of the precipitated ordered phase - G 100 x ∼1.1G 100 δ = K 1 ; G 010 x ∼1.1G 010 δ = K 2 (where K 1 and K 2 are wave vectors of longitudinal atomic displacement waves characterizing short-range order). (orig.)

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

Science.gov (United States)

Wilhelm, Jan; Seewald, Patrick; Del Ben, Mauro; Hutter, Jürg

2016-12-13

We present an algorithm for computing the correlation energy in the random phase approximation (RPA) in a Gaussian basis requiring [Formula: see text] operations and [Formula: see text] memory. The method is based on the resolution of the identity (RI) with the overlap metric, a reformulation of RI-RPA in the Gaussian basis, imaginary time, and imaginary frequency integration techniques, and the use of sparse linear algebra. Additional memory reduction without extra computations can be achieved by an iterative scheme that overcomes the memory bottleneck of canonical RPA implementations. We report a massively parallel implementation that is the key for the application to large systems. Finally, cubic-scaling RPA is applied to a thousand water molecules using a correlation-consistent triple-ζ quality basis.

Direct Visualisation of the Structural Transformation between the Lyotropic Liquid Crystalline Lamellar and Bicontinuous Cubic Mesophase.

Science.gov (United States)

Tran, Nhiem; Zhai, Jiali; Conn, Charlotte E; Mulet, Xavier; Waddington, Lynne J; Drummond, Calum J

2018-05-29

The transition between the lyotropic liquid crystalline lamellar and the bicontinuous cubic mesophase drives multiple fundamental cellular processes involving changes in cell membrane topology including endocytosis and membrane budding. While several theoretical models have been proposed to explain this dynamic transformation, experimental validation of these models has been challenging due to the short lived nature of the intermediates present during the phase transition. Herein, we report the direct observation of a lamellar to bicontinuous cubic phase transition in nanoscale dispersions using a combination of cryogenic transmission electron microscopy and static small angle X-ray scattering. The results represent the first experimental confirmation of a theoretical model which proposed that the bicontinuous cubic phase originates from the centre of a lamellar vesicle, then propagates outward via the formation of inter-lamellar attachments and stalks. The observation was possible due to the precise control of the lipid composition to place the dispersion systems at the phase boundary of a lamellar and a cubic phase, allowing for the creation of long-lived structural intermediates. By surveying the nanoparticles using cryogenic transmission electron microscopy, a complete phase transition sequence was established.

On the mechanical stability of the body-centered cubic phase and the emergence of a metastable cI16 phase in classical hard sphere solids

Science.gov (United States)

Warshavsky, Vadim B.; Ford, David M.; Monson, Peter A.

2018-01-01

The stability of the body-centered cubic (bcc) solid phase of classical hard spheres is of intrinsic interest and is also relevant to the development of perturbation theories for bcc solids of other model systems. Using canonical ensemble Monte Carlo, we simulated systems initialized in a perfect bcc lattice at various densities in the solid region. We observed that the systems rapidly evolved into one of four structures that then persisted for the duration of the simulation. Remarkably, one of these structures was identified as cI16, a cubic crystalline structure with 16 particles in the unit cell, which has recently been observed experimentally in lithium and sodium solids at high pressures. The other three structures do not exhibit crystalline order but are characterized by common patterns in the radial distribution function and bond-orientational order parameter distribution; we refer to them as bcc-di, with i ranging from 1 to 3. We found similar outcomes when employing any of the three single occupancy cell (SOC) restrictions commonly used in the literature. We also ran long constant-pressure simulations with box shape fluctuations initiated from bcc and cI16 initial configurations. At lower pressures, all the systems evolved to defective face-centered cubic (fcc) or hexagonal close-packed (hcp) structures. At higher pressures, most of the systems initiated as bcc evolved to cI16 with some evolving to defective fcc/hcp. High pressure systems initiated from cI16 remained in that structure. We computed the chemical potential of cI16 using the Einstein crystal reference method and found that it is higher than that of fcc by ˜0.5kT-2.5kT over the pressure range studied, with the difference increasing with pressure. We find that the undistorted bcc solid, even with constant-volume and SOC restrictions applied, is so mechanically unstable that it is unsuitable for consideration as a metastable phase or as a reference system for studying bcc phases of other systems

Transdermal delivery of paeonol using cubic gel and microemulsion gel

Science.gov (United States)

Luo, Maofu; Shen, Qi; Chen, Jinjin

2011-01-01

Background The aim of this study was to develop new systems for transdermal delivery of paeonol, in particular microemulsion gel and cubic gel formulations. Methods Various microemulsion vehicles were prepared using isopropyl myristate as an oil phase, polyoxyethylated castor oil (Cremophor® EL) as a surfactant, and polyethylene glycol 400 as a cosurfactant. In the optimum microemulsion gel formulation, carbomer 940 was selected as the gel matrix, and consisted of 1% paeonol, 4% isopropyl myristate, 28% Cremophor EL/polyethylene glycol 400 (1:1), and 67% water. The cubic gel was prepared containing 3% paeonol, 30% water, and 67% glyceryl monooleate. Results A skin permeability test using excised rat skins indicated that both the cubic gel and microemulsion gel formulations had higher permeability than did the paeonol solution. An in vivo pharmacokinetic study done in rats showed that the relative bioavailability of the cubic gel and microemulsion gel was enhanced by about 1.51-fold and 1.28-fold, respectively, compared with orally administered paeonol suspension. Conclusion Both the cubic gel and microemulsion gel formulations are promising delivery systems to enhance the skin permeability of paeonol, in particular the cubic gel. PMID:21904450

Deterministic nonlinear phase gates induced by a single qubit

Science.gov (United States)

Park, Kimin; Marek, Petr; Filip, Radim

2018-05-01

We propose deterministic realizations of nonlinear phase gates by repeating a finite sequence of non-commuting Rabi interactions between a harmonic oscillator and only a single two-level ancillary qubit. We show explicitly that the key nonclassical features of the ideal cubic phase gate and the quartic phase gate are generated in the harmonic oscillator faithfully by our method. We numerically analyzed the performance of our scheme under realistic imperfections of the oscillator and the two-level system. The methodology is extended further to higher-order nonlinear phase gates. This theoretical proposal completes the set of operations required for continuous-variable quantum computation.

Application of the cubic-plus-association (CPA) equation of state to model the fluid phase behaviour of binary mixtures of water and tetrahydrofuran

DEFF Research Database (Denmark)

Herslund, Peter Jørgensen; Thomsen, Kaj; Abildskov, Jens

2013-01-01

The complex fluid phase behaviour, of the binary system comprised of water and tetrahydrofuran (THF) is modelled by use of the cubic-plus-association (CPA) equation of state. A total of seven modelling approaches are analysed, differing only in their way of describing THF and its interactions...

Cubical local partial orders on cubically subdivided spaces - existence and construction

DEFF Research Database (Denmark)

Fajstrup, Lisbeth

The geometric models of Higher Dimensional Automata and Dijkstra's PV-model are cubically subdivided topological spaces with a local partial order. If a cubicalization of a topological space is free of immersed cubic Möbius bands, then there are consistent choices of direction in all cubes, such ...... that the underlying geometry of an HDA may be quite complicated....

Cubical local partial orders on cubically subdivided spaces - Existence and construction

DEFF Research Database (Denmark)

Fajstrup, Lisbeth

2006-01-01

The geometric models of higher dimensional automata (HDA) and Dijkstra's PV-model are cubically subdivided topological spaces with a local partial order. If a cubicalization of a topological space is free of immersed cubic Möbius bands, then there are consistent choices of direction in all cubes...... that the underlying geometry of an HDA may be quite complicated....

Fermion-induced quantum critical points.

Science.gov (United States)

Li, Zi-Xiang; Jiang, Yi-Fan; Jian, Shao-Kai; Yao, Hong

2017-08-22

A unified theory of quantum critical points beyond the conventional Landau-Ginzburg-Wilson paradigm remains unknown. According to Landau cubic criterion, phase transitions should be first-order when cubic terms of order parameters are allowed by symmetry in the Landau-Ginzburg free energy. Here, from renormalization group analysis, we show that second-order quantum phase transitions can occur at such putatively first-order transitions in interacting two-dimensional Dirac semimetals. As such type of Landau-forbidden quantum critical points are induced by gapless fermions, we call them fermion-induced quantum critical points. We further introduce a microscopic model of SU(N) fermions on the honeycomb lattice featuring a transition between Dirac semimetals and Kekule valence bond solids. Remarkably, our large-scale sign-problem-free Majorana quantum Monte Carlo simulations show convincing evidences of a fermion-induced quantum critical points for N = 2, 3, 4, 5 and 6, consistent with the renormalization group analysis. We finally discuss possible experimental realizations of the fermion-induced quantum critical points in graphene and graphene-like materials.Quantum phase transitions are governed by Landau-Ginzburg theory and the exceptions are rare. Here, Li et al. propose a type of Landau-forbidden quantum critical points induced by gapless fermions in two-dimensional Dirac semimetals.

Hardness and thermal stability of cubic silicon nitride

DEFF Research Database (Denmark)

Jiang, Jianzhong; Kragh, Flemming; Frost, D. J.

2001-01-01

The hardness and thermal stability of cubic spinel silicon nitride (c-Si3N4), synthesized under high-pressure and high-temperature conditions, have been studied by microindentation measurements, and x-ray powder diffraction and scanning electron microscopy, respectively The phase at ambient...

Plasma deposition of cubic boron nitride films from non-toxic material at low temperatures

International Nuclear Information System (INIS)

Karim, M.Z.; Cameron, D.C.; Murphy, M.J.; Hashmi, M.S.J.

1991-01-01

Boron nitride has become the focus of a considerable amount of interest because of its properties which relate closely to those of carbon. In particular, the cubic nitride phase has extreme hardness and very high thermal conductivity similar to the properties of diamond. The conventional methods of synthesis use the highly toxic and inflammable gas diborane (B 2 H 6 ) as the reactant material. A study has been made of the deposition of thin films of boron nitride (BN) using non-toxic material by the plasma-assisted chemical vapour deposition technique. The source material was borane-ammonia (BH 3 -NH 3 ) which is a crystalline solid at room temperature with a high vapour pressure. The BH 3 -NH 3 vapour was decomposed in a 13.56 MHz nitrogen plasma coupled either inductively or capacitively with the system. The composition of the films was assessed by measuring their IR absorption when deposited on silicon and KBr substrates. The hexagonal (graphitic) and cubic (diamond-like) allotropes can be distinguished by their characteristic absorption bands which occur at 1365 and 780 cm -1 (hexagonal) and 1070 cm -1 (cubic). We have deposited BN films consisting of a mixture of hexagonal and cubic phases; the relative content of the cubic phase was found to be directly dependent on r.f. power and substrate bias. (orig.)

Thermodynamics of face-centered-cubic silicon nucleation at the nanoscale from laser ablation

International Nuclear Information System (INIS)

Hu Shengliang; Li Wuhong; Liu Wei; Dong Yingge; Cao Shirui; Yang Jinlong

2011-01-01

The thermodynamic nucleation and the phase transition of the face-centered-cubic structure of Si (fcc-Si) on the nanoscale are performed by taking the effect of nanosize-induced additional pressure on the fcc-Si formation under the conditions generated by laser ablation in liquid into account. The thermodynamic analyses showed that the formation of fcc-Si nanocrystals with sizes of 2-6 nm would take place prior to that of large fcc-Si nanocrystals, and the phase transition probability from diamond-like structure Si (d-Si) to fcc-Si is rather high, up to 10 -3 -10 -2 , under the conditions created by laser ablation of an Si target in water. These theoretical results suggest that laser ablation in liquid would be an effective industrial route to prepare ultrasmall fcc-Si nanocrystals.

Physical vapor deposition of cubic boron nitride thin films

International Nuclear Information System (INIS)

Kester, D.J.

1991-01-01

Cubic boron nitride was successfully deposited using physical vapor-deposition methods. RF-sputtering, magnetron sputtering, dual-ion-beam deposition, and ion-beam-assisted evaporation were all used. The ion-assisted evaporation, using boron evaporation and bombardment by nitrogen and argon ions, led to successful cubic boron nitride growth over the widest and most controllable range of conditions. It was found that two factors were important for c-BN growth: bombardment of the growing film and the presence of argon. A systematic study of the deposition conditions was carried out. It was found that the value of momentum transferred into the growing from by the bombarding ions was critical. There was a very narrow transition range in which mixed cubic and hexagonal phase films were prepared. Momentum-per-atom value took into account all the variables involved in ion-assisted deposition: deposition rate, ion energy, ion flux, and ion species. No other factor led to the same control of the process. The role of temperature was also studied; it was found that at low temperatures only mixed cubic and hexagonal material are deposited

Production and characterization of monocrystals of the cubic Laves phases Se-Al2

International Nuclear Information System (INIS)

Beyss, M.; Uelhoff, W.; Fattah, A.

1977-04-01

The monocrystals of the cubic Laves phases Se-Al 2 have been produced for special measurements. Low-temperature anomalies were measured which were influenced by doping with foreign atoms. These anomalies, also called Kondo effect, were detected in some physical quantities like electric resistance, magnetic resistance, susceptibility, magnetization, specific heat, thermal conductivity and thermoelectric force. For diffuse magnetic neutron scattering, monocrystals with the dimensions 10 mm diameter and 70 mm length were produced. The materials used were La Al 2 , (La Ce) Al 2 , Ce Al 2 , Y Al 2 , and (Y Ce) Al 2 . The monocrystals had to have an exactly cylindrical cross-section which was obtained by stripping by means of spark erosion machines. The measurements were carried out at the reactor of the Laue-Langevin Institute at Grenoble. In the experiments the magnetic behavior was measured by neutron scattering on monocrystals in the temperature range from 2.5 K to 300 K, the energy spectra having been registered. (orig.) [de

Visualization of membrane protein crystals in lipid cubic phase using X-ray imaging.

Science.gov (United States)

Warren, Anna J; Armour, Wes; Axford, Danny; Basham, Mark; Connolley, Thomas; Hall, David R; Horrell, Sam; McAuley, Katherine E; Mykhaylyk, Vitaliy; Wagner, Armin; Evans, Gwyndaf

2013-07-01

The focus in macromolecular crystallography is moving towards even more challenging target proteins that often crystallize on much smaller scales and are frequently mounted in opaque or highly refractive materials. It is therefore essential that X-ray beamline technology develops in parallel to accommodate such difficult samples. In this paper, the use of X-ray microradiography and microtomography is reported as a tool for crystal visualization, location and characterization on the macromolecular crystallography beamlines at the Diamond Light Source. The technique is particularly useful for microcrystals and for crystals mounted in opaque materials such as lipid cubic phase. X-ray diffraction raster scanning can be used in combination with radiography to allow informed decision-making at the beamline prior to diffraction data collection. It is demonstrated that the X-ray dose required for a full tomography measurement is similar to that for a diffraction grid-scan, but for sample location and shape estimation alone just a few radiographic projections may be required.

Phase diagram of the Blume-Emery-Griffiths model on the simple cubic lattice calculated by the linear chain approximation

International Nuclear Information System (INIS)

Albayrak, Erhan; Keskin, Mustafa

2000-01-01

The linear chain approximation is used to study the temperature dependence of the order parameters and the phase diagrams of the Blume-Emery-Griffiths model on the simple cubic lattice with dipole-dipole, quadrupole-quadrupole coupling strengths and a crystal-field interaction. The problem is approached introducing first a trial one-dimensional Hamiltonian whose free energy can be calculated exactly by the transfer matrix method. Then using the Bogoliubov variational principle, the free energy of the model is determined. It is assumed that the dipolar and quadrupolar intrachain coupling constants are much stronger than the corresponding interchain constants and confined the attention to the case of nearest-neighbor interactions. The phase transitions are examined and the phase diagrams are obtained for several values of the coupling strengths in the three different planes. A comparison with other approximate techniques is also made

Phase diagram of the Blume-Emery-Griffiths model on the simple cubic lattice calculated by the linear chain approximation

CERN Document Server

Albayrak, E

2000-01-01

The linear chain approximation is used to study the temperature dependence of the order parameters and the phase diagrams of the Blume-Emery-Griffiths model on the simple cubic lattice with dipole-dipole, quadrupole-quadrupole coupling strengths and a crystal-field interaction. The problem is approached introducing first a trial one-dimensional Hamiltonian whose free energy can be calculated exactly by the transfer matrix method. Then using the Bogoliubov variational principle, the free energy of the model is determined. It is assumed that the dipolar and quadrupolar intrachain coupling constants are much stronger than the corresponding interchain constants and confined the attention to the case of nearest-neighbor interactions. The phase transitions are examined and the phase diagrams are obtained for several values of the coupling strengths in the three different planes. A comparison with other approximate techniques is also made.

Shear-induced anisotropic plastic flow from body-centred-cubic tantalum before melting

Science.gov (United States)

Wu, Christine J.; Söderlind, Per; Glosli, James N.; Klepeis, John E.

2009-03-01

There are many structural and optical similarities between a liquid and a plastic flow. Thus, it is non-trivial to distinguish between them at high pressures and temperatures, and a detailed description of the transformation between these phenomena is crucial to our understanding of the melting of metals at high pressures. Here we report a shear-induced, partially disordered viscous plastic flow from body-centred-cubic tantalum under heating before it melts into a liquid. This thermally activated structural transformation produces a unique, one-dimensional structure analogous to a liquid crystal with the rheological characteristics of Bingham plastics. This mechanism is not specific to Ta and is expected to hold more generally for other metals. Remarkably, this transition is fully consistent with the previously reported anomalously low-temperature melting curve and thus offers a plausible resolution to a long-standing controversy about melting of metals under high pressures.

Enhanced lithium-ion storage performance by structural phase transition from two-dimensional rhombohedral Fe_2O_3 to cubic Fe_3O_4

International Nuclear Information System (INIS)

Ren, Yurong; Wang, Jiawei; Huang, Xiaobing; Ding, Jianning

2016-01-01

Highlights: • The rhombohedral Fe_2O_3 transforms to the cubic Fe_3O_4 via a calcination treatment. • Phase structure of anodes has great influences on their electrochemical performances. • Fe_3O_4/reduced graphene oxide shows a high capacity of 825.3 mAh g"−"1 at 50 mA g"−"1. - Abstract: The electrochemical performance of a material varies with its structural phase transition. It is found that the rhombohedral Fe_2O_3 can transform to the cubic Fe_3O_4 via a calcination treatment in a nitrogen atmosphere, and lithium-ion storage performances of Fe_3O_4 get an obvious improvement due to its structural advantages. On the basis of data calculated by X-ray diffraction, the larger unit cell volume as well as the higher void fraction of cubic Fe_3O_4 provides lithium-ions with more transport channels for Li ions diffusion and storage without serious volume change, and thus the cubic Fe_3O_4 delivers an excellent reversible capacity of 921.1 mAh g"−"1 after 15 cycles at the current density of 50 mA g"−"1, which is much higher than 328.3 mAh g"−"1 for the rhombohedral Fe_2O_3. To further enhance the structural stability of electrodes, reduced graphene oxide is introduced. The Fe_3O_4/reduced graphene oxide show an excellent specific capacity of 825.3 mAh g"−"1 after 40 cycles and impressive rate performance of 600 mAh g"−"1 at the current density of 400 mA g"−"1, which are much higher than that of Fe_3O_4 (417 and 300 mAh g"−"1), Fe_2O_3 (137.4 and 95 mAh g"−"1) and Fe_2O_3/reduced graphene oxide (390.1 and 480 mAh g"−"1). These results demonstrate that the structural phase transition and reduced graphene oxide of Fe_3O_4/reduced graphene oxide composites offer unique characteristics suitable for high-performance energy storage application.

Electronic, elastic, acoustic and optical properties of cubic TiO2: A DFT approach

International Nuclear Information System (INIS)

Mahmood, Tariq; Cao, Chuanbao; Tahir, Muhammad; Idrees, Faryal; Ahmed, Maqsood; Tanveer, M.; Aslam, Imran; Usman, Zahid; Ali, Zulfiqar; Hussain, Sajad

2013-01-01

The electronic, elastic, acoustic and optical properties of cubic phases TiO 2 fluorite and pyrite are investigated using the first principles calculations. We have employed five different exchange–correlation functions within the local density and generalized gradient approximations using the ultrasoft plane wave pseudopotential method. The calculated band structures of cubic-TiO 2 elucidate that the TiO 2 fluorite and pyrite are direct and indirect semiconductors in contrast to the previous findings. From our studied properties such as bulk and shear moduli, elastic constants C 44 and Debye temperature for TiO 2 fluorite and pyrite, we infer that both the cubic phases are not superhard materials and the pyrite phase is harder than fluorite. The longitudinal and transversal acoustic wave speeds for both phases in the directions [100], [110] and [111] are determined using the pre-calculated elastic constants. In addition, we also calculate the optical properties such as dielectric function, absorption spectrum, refractive index and energy loss function using the pre-optimized structure. On the observation of optical properties TiO 2 fluorite phase turn out to be more photocatalytic than pyrite

Group theoretical treatment of the low-temperature phase transition of the Cd6Ca 1/1-cubic approximant

International Nuclear Information System (INIS)

Tamura, R.; Shibata, K.; Nishimoto, K.; Takeuchi, S.; Edagawa, K.; Saitoh, K.; Isobe, M.; Ueda, Y.

2005-01-01

An antiparallel orientational transition is reported for an intermetallic compound, i.e., Cd 6 Ca crystal, which is a 1/1-1/1-1/1 crystalline approximant to the icosahedral quasicrystal Cd 5.7 Ca. A group theoretical analysis based on the Landau theory predicts that the space group of the low-temperature phase is either C2/c or C2/m, in good agreement with the observations. Accordingly, two types of orientational orderings of Cd 4 tetrahedra, which are located in the center of icosahedral clusters, may occur below 100 K: In both cases, the Cd 4 tetrahedra are orientationally ordered in an antiparallel fashion along the [110] direction of the high temperature body-centered-cubic phase. Such a transition in a metal is reminiscent of orientational transitions in molecular solids

A comprehensive review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes

International Nuclear Information System (INIS)

Caffrey, Martin

2015-01-01

A comprehensive and up-to-date review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes is reported. Recent applications of the method for in situ serial crystallography at X-ray free-electron lasers and synchrotrons are described. The lipid cubic phase or in meso method is a robust approach for crystallizing membrane proteins for structure determination. The uptake of the method is such that it is experiencing what can only be described as explosive growth. This timely, comprehensive and up-to-date review introduces the reader to the practice of in meso crystallogenesis, to the associated challenges and to their solutions. A model of how crystallization comes about mechanistically is presented for a more rational approach to crystallization. The possible involvement of the lamellar and inverted hexagonal phases in crystallogenesis and the application of the method to water-soluble, monotopic and lipid-anchored proteins are addressed. How to set up trials manually and automatically with a robot is introduced with reference to open-access online videos that provide a practical guide to all aspects of the method. These range from protein reconstitution to crystal harvesting from the hosting mesophase, which is noted for its viscosity and stickiness. The sponge phase, as an alternative medium in which to perform crystallization, is described. The compatibility of the method with additive lipids, detergents, precipitant-screen components and materials carried along with the protein such as denaturants and reducing agents is considered. The powerful host and additive lipid-screening strategies are described along with how samples that have low protein concentration and cell-free expressed protein can be used. Assaying the protein reconstituted in the bilayer of the cubic phase for function is an important element of quality control and is detailed. Host lipid design for crystallization at low temperatures and for

A comprehensive review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes

Energy Technology Data Exchange (ETDEWEB)

Caffrey, Martin, E-mail: martin.caffrey@tcd.ie [Trinity College Dublin, Dublin (Ireland)

2015-01-01

A comprehensive and up-to-date review of the lipid cubic phase or in meso method for crystallizing membrane and soluble proteins and complexes is reported. Recent applications of the method for in situ serial crystallography at X-ray free-electron lasers and synchrotrons are described. The lipid cubic phase or in meso method is a robust approach for crystallizing membrane proteins for structure determination. The uptake of the method is such that it is experiencing what can only be described as explosive growth. This timely, comprehensive and up-to-date review introduces the reader to the practice of in meso crystallogenesis, to the associated challenges and to their solutions. A model of how crystallization comes about mechanistically is presented for a more rational approach to crystallization. The possible involvement of the lamellar and inverted hexagonal phases in crystallogenesis and the application of the method to water-soluble, monotopic and lipid-anchored proteins are addressed. How to set up trials manually and automatically with a robot is introduced with reference to open-access online videos that provide a practical guide to all aspects of the method. These range from protein reconstitution to crystal harvesting from the hosting mesophase, which is noted for its viscosity and stickiness. The sponge phase, as an alternative medium in which to perform crystallization, is described. The compatibility of the method with additive lipids, detergents, precipitant-screen components and materials carried along with the protein such as denaturants and reducing agents is considered. The powerful host and additive lipid-screening strategies are described along with how samples that have low protein concentration and cell-free expressed protein can be used. Assaying the protein reconstituted in the bilayer of the cubic phase for function is an important element of quality control and is detailed. Host lipid design for crystallization at low temperatures and for

Pupil size stability of the cubic phase mask solution for presbyopia

Science.gov (United States)

Almaguer, Citlalli; Acosta, Eva; Arines, Justo

2018-01-01

Presbyopia correction involves different types of studies such as lens design, clinical study, and the development of objective metrics, such as the visual Strehl ratio. Different contact lens designs have been proposed for presbyopia correction, but performance depends on pupil diameter. We will analyze the potential use of a nonsymmetrical element, a cubic phase mask (CPM) solution, to develop a contact or intraocular lens whose performance is nearly insensitive to changes in pupil diameter. We will show the through focus optical transfer function of the proposed element for different pupil diameters ranging from 3 to 7 mm. Additionally, we will show the images obtained through computation and experiment for a group of eye charts with different visual acuities. Our results show that a CPM shaped as 7.07 μm*(Z33-Z3-3)-0.9 μm Z20 is a good solution for a range of clear vision with a visual acuity of at least 0.1 logMar from 0.4 to 6 m for pupil diameters in the 3- to 7-mm range. Our results appear to be a good starting point for further development and study of this kind of CPM solution for presbyopia.

Rogue wave train generation in a metamaterial induced by cubic-quintic nonlinearities and second-order dispersion

Science.gov (United States)

Essama, Bedel Giscard Onana; Atangana, Jacques; Frederick, Biya Motto; Mokhtari, Bouchra; Eddeqaqi, Noureddine Cherkaoui; Kofane, Timoleon Crepin

2014-09-01

We investigate the behavior of the electromagnetic wave that propagates in a metamaterial for negative index regime. Second-order dispersion and cubic-quintic nonlinearities are taken into account. The behavior obtained for negative index regime is compared to that observed for absorption regime. The collective coordinates technique is used to characterize the light pulse intensity profile at some frequency ranges. Five frequency ranges have been pointed out. The perfect combination of second-order dispersion and cubic nonlinearity leads to a robust soliton at each frequency range for negative index regime. The soliton peak power progressively decreases for absorption regime. Further, this peak power also decreases with frequency. We show that absorption regime can induce rogue wave trains generation at a specific frequency range. However, this rogue wave trains generation is maintained when the quintic nonlinearity comes into play for negative index regime and amplified for absorption regime at a specific frequency range. It clearly appears that rogue wave behavior strongly depends on the frequency and the regime considered. Furthermore, the stability conditions of the electromagnetic wave have also been discussed at frequency ranges considered for both negative index and absorption regimes.

Cubic Gallium Nitride on Micropatterned Si (001) for Longer Wavelength LEDs

Energy Technology Data Exchange (ETDEWEB)

Durniak, Mark T. [Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Materials Science and Engineering; Chaudhuri, Anabil [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Smith, Michael L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Material Sciences; Allerman, Andrew A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Material Sciences; Lee, S. C. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Brueck, S. R. J. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Wetzel, Christian [Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics, and Astronomy and Dept. of Materials Science and Engineering

2016-03-01

GaInN/GaN heterostructures of cubic phase have the potential to overcome the limitations of wurtzite structures commonly used for light emitting and laser diodes. Wurtzite GaInN suffers from large internal polarization fields, which force design compromises ( 0001 ) towards ultra-narrow quantum wells and reduce recombination volume and efficiency. Cubic GaInN microstripes grown at Rensselaer Polytechnic Institute by metal organic vapor phase epitaxy on micropatterned Si , with {111} v-grooves oriented along Si ( 001 ) , offer a system free of internal polarization fields, wider quantum wells, and smaller <00$\\bar1$> bandgap energy. We prepared 6 and 9 nm Ga _x In _1-x N/GaN single quantum well structures with peak wavelength ranges from 520 to 570 nm with photons predominately polarized perpendicular to the grooves. We estimate a cubic InN composition range of 0 < x < 0.5 and an upper limit of the internal quantum efficiency of 50%. Stripe geometry and polarization may be suitable for mode confinement and reduced threshold stimulated emission.

Changing the cubic ferrimagnetic domain structure in temperature region of spin flip transition

International Nuclear Information System (INIS)

Djuraev, D.R.; Niyazov, L.N.; Saidov, K.S.; Sokolov, B.Yu.

2011-01-01

The transformation of cubic ferrimagnetic Tb 0.2 Y 2.8 Fe 5 O 12 domain structure has been studied by magneto optic method in the temperature region of spontaneous spin flip phase transition (SPT). It has been found that SPT occurs in a finite temperature interval where the coexistence of low- and high- temperature magnetic phase domains has observed. A character of domain structure evolution in temperature region of spin flip essentially depends on the presence of mechanical stresses in crystal. Interpretation of experimental results has been carried out within the framework of SPT theory for a cubic crystal. (authors)

Hierarchical Na-doped cubic ZrO{sub 2} synthesis by a simple hydrothermal route and its application in biodiesel production

Energy Technology Data Exchange (ETDEWEB)

Lara-García, Hugo A.; Romero-Ibarra, Issis C.; Pfeiffer, Heriberto, E-mail: pfeiffer@iim.unam.mx

2014-10-15

Hierarchical growth of cubic ZrO{sub 2} phase was successfully synthesized via a simple hydrothermal process in the presence of different surfactants (cationic, non-ionic and anionic) and sodium hydroxide. The structural and microstructural characterizations of different ZrO{sub 2} powders were performed using various techniques, such as X-ray diffraction, transmission electron microscopy, N{sub 2} adsorption–desorption, scanning electron microscopy and infrared. Results indicated that sodium addition stabilized the cubic ZrO{sub 2} phase by a Na-doping process, independently of the surfactant used. In contrast, microstructural characteristics varied as a function of the surfactant and sodium presence. In addition, water vapor (H{sub 2}O) and carbon dioxide (CO{sub 2}) sorption properties were evaluated on ZrO{sub 2} samples. Results evidenced that sample surface reactivity changed as a function of the sodium content. Finally, this surface reactivity was evaluated on the biodiesel transesterification reaction using the different synthesized samples, obtaining yields of 93%. - Graphical abstract: Hierarchical growth of cubic Na-ZrO{sub 2} phase was synthesized by hydrothermal processes in the presence of surfactants and sodium. Sodium addition stabilized the cubic phase by a Na-doping process, while the microstructural characteristics varied with surfactants. Finally, this surface reactivity was evaluated on the biodiesel transesterification reaction. - Highlights: • Cubic-ZrO{sub 2} phase was synthesized via a simple hydrothermal process. • ZrO{sub 2} structure and microstructures changed as a function of the surfactant. • Cubic-ZrO{sub 2} phase was evaluated on the biodiesel transesterification reaction.

Formation of InN phase by sequential ion implantation

International Nuclear Information System (INIS)

Santhana Raman, P.; Ravichandran, V.; Nair, K.G.M.; Kesavamoorthy, R.; Kalavathi, S.; Panigrahi, B.K.; Dhara, S.

2006-01-01

Formation of InN phase by sequentially implanting nitrogen on indium implanted silica was demonstrated. The growth of embedded InN phase on as-implanted and post-implantation annealed sample was studied using Glancing Incidence X-Ray Diffraction (GIXRD) and Raman spectroscopy. Existence of both cubic and hexagonal phases of InN was observed. Results of irradiation induced ripening of In nanoclusters due to N + ion implantation was also studied. (author)

The topotactic transformation of Ti3SiC2 into a partially ordered cubic Ti(C0.67Si0.06) phase by the diffusion of Si into molten cryolite

International Nuclear Information System (INIS)

Barsoum, M.W.; El-Raghy, T.; Farber, L.; Amer, M.; Christini, R.; Adams

1999-01-01

Immersion of Ti 3 SiC 2 samples in molten cryolite at 960 C resulted in the preferential diffusion of Si atoms out of the basal planes to form a partially ordered, cubic phase with approximate chemistry Ti(C 0.67 , Si 0.06 ). The latter forms in domains, wherein the (111) planes are related by mirror planes; i.e., the loss of Si results in the de-twinning of the Ti 3 C 2 layers. Raman spectroscopy, X-ray diffraction, optical, scanning and transmission electron microscopy all indicate that the Si exists the structure topotactically, in such a way that the C atoms remain partially in their ordered position in the cubic phase

Phase properties of elastic waves in systems constituted of adsorbed diatomic molecules on the (001) surface of a simple cubic crystal

Science.gov (United States)

Deymier, P. A.; Runge, K.

2018-03-01

A Green's function-based numerical method is developed to calculate the phase of scattered elastic waves in a harmonic model of diatomic molecules adsorbed on the (001) surface of a simple cubic crystal. The phase properties of scattered waves depend on the configuration of the molecules. The configurations of adsorbed molecules on the crystal surface such as parallel chain-like arrays coupled via kinks are used to demonstrate not only linear but also non-linear dependency of the phase on the number of kinks along the chains. Non-linear behavior arises for scattered waves with frequencies in the vicinity of a diatomic molecule resonance. In the non-linear regime, the variation in phase with the number of kinks is formulated mathematically as unitary matrix operations leading to an analogy between phase-based elastic unitary operations and quantum gates. The advantage of elastic based unitary operations is that they are easily realizable physically and measurable.

Plasma simulation with the Differential Algebraic Cubic Interpolated Propagation scheme

Energy Technology Data Exchange (ETDEWEB)

Utsumi, Takayuki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

1998-03-01

A computer code based on the Differential Algebraic Cubic Interpolated Propagation scheme has been developed for the numerical solution of the Boltzmann equation for a one-dimensional plasma with immobile ions. The scheme advects the distribution function and its first derivatives in the phase space for one time step by using a numerical integration method for ordinary differential equations, and reconstructs the profile in phase space by using a cubic polynomial within a grid cell. The method gives stable and accurate results, and is efficient. It is successfully applied to a number of equations; the Vlasov equation, the Boltzmann equation with the Fokker-Planck or the Bhatnagar-Gross-Krook (BGK) collision term and the relativistic Vlasov equation. The method can be generalized in a straightforward way to treat cases such as problems with nonperiodic boundary conditions and higher dimensional problems. (author)

pH-responsive lyotropic liquid crystals for the preparation of pure cubic zirconia nanoparticles

Energy Technology Data Exchange (ETDEWEB)

He, Wei Yan; Liu, Jin Rong; He, Zhang; Cao, Zhen Zhu; Li, Cai Hong; Gao, Yan Fang [Inner Mongolia University of Technology, School of Chemical Engineering, Hohhot (China)

2016-07-15

We present a lyotropic liquid crystal system consisting of SDS/Triton X-100/water at 25 C. This system is respond to pH variations with a phase switch. When pH is altered from alkaline (pH 13) to acidic (pH 2) conditions, phase change occurs from a bicontinuous hexagonal phase to a partially hexagonal phase until it disappears. The hexagonal phase under alkaline conditions is stable. Thus, this system is an ideal candidate for the preparation of pure cubic ZrO{sub 2} nanoparticles. XRD results confirm that the as-synthesized powder is composed of pure cubic ZrO{sub 2}. These nanoparticles also exhibit a thermal stability of up to 800 C. The size and morphological characteristics of the nanoparticles are greatly affected by ZrOCl{sub 2} concentration. The mechanism of zirconia nanoparticle synthesis in a lyotropic hexagonal phase was proposed. (orig.)

Phenomenological Equations Relating Various Critical Anomalies above a Cubic-to-Tetragonal Phase Transition Point

Science.gov (United States)

Hamano, Katsumi; Hirotsu, Shunsuke

1980-01-01

Phenomenological equations are derived which interrelate the anomalies in various thermodynamic quantities above the transition point of a cubic-to-tetragonal phase transition caused by an instability of a triply degenerate soft mode. The anomalous part of the Gibbs free energy is assumed to be a simple sum of the three parts which represent the contributions from the three fluctuation components. A cylindrical approximation is adopted to each of the three contributions by taking into account the symmetry of the fluctuations. The theory predicts that the adiabatic elastic compliances, s11s, s12s, and also s11s-s12s should exhibit anomalies proportional to the anomaly in the specific heat at constant pressure. This is in marked contrast with the result of the generalized Pippard equations derived by Garland, and by Janovec. The new equations are successfully tested for KMnF3, CsPbCl3, and CsPbBr3. The β-γ transition of NH4Br is also discussed.

Dry Powder Precursors of Cubic Liquid Crystalline Nanoparticles (cubosomes)

International Nuclear Information System (INIS)

Spicer, Patrick T.; Small, William B.; Small, William B.; Lynch, Matthew L.; Burns, Janet L.

2002-01-01

Cubosomes are dispersed nanostructured particles of cubic phase liquid crystal that have stimulated significant research interest because of their potential for application in controlled-release and drug delivery. Despite the interest, cubosomes can be difficult to fabricate and stabilize with current methods. Most of the current work is limited to liquid phase processes involving high shear dispersion of bulk cubic liquid crystalline material into sub-micron particles, limiting application flexibility. In this work, two types of dry powder cubosome precursors are produced by spray-drying: (1) starch-encapsulated monoolein is produced by spray-drying a dispersion of cubic liquid crystalline particles in an aqueous starch solution and (2) dextran-encapsulated monoolein is produced by spray-drying an emulsion formed by the ethanol-dextran-monoolein-water system. The encapsulants are used to decrease powder cohesion during drying and to act as a soluble colloidal stabilizer upon hydration of the powders. Both powders are shown to form (on average) 0.6 μm colloidally-stable cubosomes upon addition to water. However, the starch powders have a broader particle size distribution than the dextran powders because of the relative ease of spraying emulsions versus dispersions. The developed processes enable the production of nanostructured cubosomes by end-users rather than just specialized researchers and allow tailoring of the surface state of the cubosomes for broader application

Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices

Science.gov (United States)

Farnell, D. J. J.; Götze, O.; Richter, J.

2016-06-01

The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.

Application of Cubic Box Spline Wavelets in the Analysis of Signal Singularities

Directory of Open Access Journals (Sweden)

Rakowski Waldemar

2015-12-01

Full Text Available In the subject literature, wavelets such as the Mexican hat (the second derivative of a Gaussian or the quadratic box spline are commonly used for the task of singularity detection. The disadvantage of the Mexican hat, however, is its unlimited support; the disadvantage of the quadratic box spline is a phase shift introduced by the wavelet, making it difficult to locate singular points. The paper deals with the construction and properties of wavelets in the form of cubic box splines which have compact and short support and which do not introduce a phase shift. The digital filters associated with cubic box wavelets that are applied in implementing the discrete dyadic wavelet transform are defined. The filters and the algorithme à trous of the discrete dyadic wavelet transform are used in detecting signal singularities and in calculating the measures of signal singularities in the form of a Lipschitz exponent. The article presents examples illustrating the use of cubic box spline wavelets in the analysis of signal singularities.

X-Ray Diffraction (XRD) Characterization Methods for Sigma=3 Twin Defects in Cubic Semiconductor (100) Wafers

Science.gov (United States)

Park, Yeonjoon (Inventor); Kim, Hyun Jung (Inventor); Skuza, Jonathan R. (Inventor); Lee, Kunik (Inventor); King, Glen C. (Inventor); Choi, Sang Hyouk (Inventor)

2017-01-01

An X-ray defraction (XRD) characterization method for sigma=3 twin defects in cubic semiconductor (100) wafers includes a concentration measurement method and a wafer mapping method for any cubic tetrahedral semiconductor wafers including GaAs (100) wafers and Si (100) wafers. The methods use the cubic semiconductor's (004) pole figure in order to detect sigma=3/{111} twin defects. The XRD methods are applicable to any (100) wafers of tetrahedral cubic semiconductors in the diamond structure (Si, Ge, C) and cubic zinc-blend structure (InP, InGaAs, CdTe, ZnSe, and so on) with various growth methods such as Liquid Encapsulated Czochralski (LEC) growth, Molecular Beam Epitaxy (MBE), Organometallic Vapor Phase Epitaxy (OMVPE), Czochralski growth and Metal Organic Chemical Vapor Deposition (MOCVD) growth.

Neutron diffraction study of cubic titanium carbohydride at the homogeneity lower limit

International Nuclear Information System (INIS)

Khidirov, I.; Mirzaev, B.B.; Mukhtarova, N.N.

2004-01-01

Cubic carbohydride TiC 0.47H0.22 was prepared by means of quenching from 1200 deg.C followed by the heat treatment using special regime for preventing the hydrogen yield out the lattice. It is shown that at the lower limit of homogeneity range of the cubic carbohydride, hydrogen atoms occupy the tetrahedral interstices 8(c) of the disordered cubic structure with space group of Fm3m. It is found that carbon and hydrogen atoms are partially ordered by annealing at 900-700 deg.C. The ordered structure is face-centred cubic lattice with the parameter a ≅2a 0 , where a 0 is the lattice parameter in disordered structure. The crystal structure of the disordered phase is described within the framework of space group Fd3m, where the carbon atoms occupy mainly (70%) octahedral interstices 16(c) and another ones of carbon and all hydrogen atoms occupy the octahedral interstices 16(d). (author)

Characterization of cubic ceria?zirconia powders by X-ray diffraction and vibrational and electronic spectroscopy

Science.gov (United States)

Sánchez Escribano, Vicente; Fernández López, Enrique; Panizza, Marta; Resini, Carlo; Gallardo Amores, José Manuel; Busca, Guido

2003-10-01

The X-ray diffraction (XRD) patterns and the Infrared, Raman and UV-visible spectra of CeO 2ZrO 2 powders prepared by co-precipitation are presented. Raman spectra provide evidence for the largely predominant cubic structure of the powders with CeO 2 molar composition higher than 25%. Also skeletal IR spectra allow to distinguish cubic from tetragonal phases which are instead not easily distinguished on the basis of the XRD patterns. All mixed oxides including pure ceria are strong UV absorbers although also absorb in the violet visible region. By carefully selecting their composition and treatment temperature, the onset of the radiation that they cut off can be chosen in the 425-475 nm interval. Although they are likely metastable, the cubic phases are still pure even after heating at 1173 K for 4 h.

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

Science.gov (United States)

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

2018-03-01

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

Structure, elastic properties and phase stability of Cr1-xAlxN

International Nuclear Information System (INIS)

Mayrhofer, P.H.; Music, D.; Reeswinkel, Th.; Fuss, H.-G.; Schneider, J.M.

2008-01-01

The effect of composition and metal sublattice population on the phase stability, structure and elastic properties of cubic (c), hexagonal (h) and orthorhombic spin-polarized Cr 1-x Al x N was studied using ab initio calculations. Excellent correlation between ab initio and experimentally obtained lattice parameters and elastic constants was obtained. The energy of formation suggests that the cubic phase can be stabilized for x in the range 0.48-0.75, depending on the metal sublattice population. The broad range of x, which is also observed in experiments, can be understood by considering the Al distribution induced changes in the configurational contribution to the total energy

Numerical Simulation of Sloshing Phenomena in Cubic Tank with Multiple Baffles

Directory of Open Access Journals (Sweden)

Mi-An Xue

2012-01-01

Full Text Available A two-phase fluid flow model solving Navier-Stokes equations was employed in this paper to investigate liquid sloshing phenomena in cubic tank with horizontal baffle, perforated vertical baffle, and their combinatorial configurations under the harmonic motion excitation. Laboratory experiment of liquid sloshing in cubic tank with perforated vertical baffle was carried out to validate the present numerical model. Fairly good agreements were obtained from the comparisons between the present numerical results and the present experimental data, available numerical data. Liquid sloshing in cubic tank with multiple baffles was investigated numerically in detail under different external excitation frequencies. Power spectrum of the time series of free surface elevation was presented with the aid of fast Fourier transform technique. The dynamic impact pressures acting on the normal and parallel sidewalls were discussed in detail.

Compressibility and thermal expansion of cubic silicon nitride

DEFF Research Database (Denmark)

Jiang, Jianzhong; Lindelov, H.; Gerward, Leif

2002-01-01

The compressibility and thermal expansion of the cubic silicon nitride (c-Si3N4) phase have been investigated by performing in situ x-ray powder-diffraction measurements using synchrotron radiation, complemented with computer simulations by means of first-principles calculations. The bulk...... compressibility of the c-Si3N4 phase originates from the average of both Si-N tetrahedral and octahedral compressibilities where the octahedral polyhedra are less compressible than the tetrahedral ones. The origin of the unit cell expansion is revealed to be due to the increase of the octahedral Si-N and N-N bond...

Anisotropic chemical strain in cubic ceria due to oxygen-vacancy-induced elastic dipoles.

Science.gov (United States)

Das, Tridip; Nicholas, Jason D; Sheldon, Brian W; Qi, Yue

2018-06-06

Accurate characterization of chemical strain is required to study a broad range of chemical-mechanical coupling phenomena. One of the most studied mechano-chemically active oxides, nonstoichiometric ceria (CeO2-δ), has only been described by a scalar chemical strain assuming isotropic deformation. However, combined density functional theory (DFT) calculations and elastic dipole tensor theory reveal that both the short-range bond distortions surrounding an oxygen-vacancy and the long-range chemical strain are anisotropic in cubic CeO2-δ. The origin of this anisotropy is the charge disproportionation between the four cerium atoms around each oxygen-vacancy (two become Ce3+ and two become Ce4+) when a neutral oxygen-vacancy is formed. Around the oxygen-vacancy, six of the Ce3+-O bonds elongate, one of the Ce3+-O bond shorten, and all seven of the Ce4+-O bonds shorten. Further, the average and maximum chemical strain values obtained through tensor analysis successfully bound the various experimental data. Lastly, the anisotropic, oxygen-vacancy-elastic-dipole induced chemical strain is polarizable, which provides a physical model for the giant electrostriction recently discovered in doped and non-doped CeO2-δ. Together, this work highlights the need to consider anisotropic tensors when calculating the chemical strain induced by dilute point defects in all materials, regardless of their symmetry.

Cubic metaplectic forms and theta functions

CERN Document Server

Proskurin, Nikolai

1998-01-01

The book is an introduction to the theory of cubic metaplectic forms on the 3-dimensional hyperbolic space and the author's research on cubic metaplectic forms on special linear and symplectic groups of rank 2. The topics include: Kubota and Bass-Milnor-Serre homomorphisms, cubic metaplectic Eisenstein series, cubic theta functions, Whittaker functions. A special method is developed and applied to find Fourier coefficients of the Eisenstein series and cubic theta functions. The book is intended for readers, with beginning graduate-level background, interested in further research in the theory of metaplectic forms and in possible applications.

Cubic systems with invariant affine straight lines of total parallel multiplicity seven

Directory of Open Access Journals (Sweden)

Alexandru Suba

2013-12-01

Full Text Available In this article, we study the planar cubic differential systems with invariant affine straight lines of total parallel multiplicity seven. We classify these system according to their geometric properties encoded in the configurations of invariant straight lines. We show that there are only 17 different topological phase portraits in the Poincar\\'e disc associated to this family of cubic systems up to a reversal of the sense of their orbits, and we provide representatives of every class modulo an affine change of variables and rescaling of the time variable.

Effect of Hydrostatic Pressure on the Structural, Electronic and Optical Properties of SnS2 with a Cubic Structure: The DFT Approach

Science.gov (United States)

Bakhshayeshi, A.; Taghavi Mendi, R.; Majidiyan Sarmazdeh, M.

2018-02-01

Recently, a cubic structure of polymorphic SnS2 has been synthesized experimentally, which is stable at room temperature. In this paper, we calculated some structural, electronic and optical properties of the cubic SnS2 structure based on the full potential-linearized augmented plane waves method. We also studied the effect of hydrostatic pressure on the physical properties of the cubic SnS2 structure. Structural results show that the compressibility of the cubic SnS2 phase is greater than its trigonal phase and the compressibility decreases with increasing pressure. Investigations of the electronic properties indicate that pressure changes the density of states and the energy band gap increases with increasing pressure. The variation of energy band gap versus pressure is almost linear. We concluded that cubic SnS2 is a semiconductor with an indirect energy band gap, like its trigonal phase. The optical calculations revealed that the dielectric constant decreases with increasing pressure, and the width of the forbidden energy interval increases for electromagnetic wave propagation. Moreover, plasmonic energy and refractive index are changed with increasing pressure.

Shock compression behavior of a mixture of cubic and hexagonal boron nitride

Science.gov (United States)

Hu, Xiaojun; Yang, Gang; Zhao, Bin; Li, Peiyun; Yang, Jun; Leng, Chunwei; Liu, Hanyu; Huang, Haijun; Fei, Yingwei

2018-05-01

We report Hugoniot measurements on a mixture of cubic boron nitride (cBN) and hexagonal boron nitride (hBN, ˜10% in weight) to investigate the shock compression behavior of BN at Hugoniot stresses up to 110 GPa. We observed a discontinuity at ˜77 GPa along the Hugoniot and interpreted it as the manifestation of the shock-induced phase transition of hBN to cBN. The experimental stress at 77-110 GPa shows significant deviation from the hydrodynamic Hugoniot of cBN calculated using the Mie-Grüneisen model coupled with the reported 300 K-isotherms of cBN. Our investigation reveals that material strength in cBN increases with the experimental stress at least up to 110 GPa. The material strength might be preserved at higher stress if we consider the previously reported high stress data.

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

DEFF Research Database (Denmark)

Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

2014-01-01

We use density functional theory calculations to investigate the stability of cubic perovskites for photo-electrochemical water splitting taking both materials in their bulk crystal structure and dissolved phases into account. The method is validated through a detailed comparison of the calculated...

Hairy black holes in cubic quasi-topological gravity

Energy Technology Data Exchange (ETDEWEB)

Dykaar, Hannah [Department of Physics and Astronomy, University of Waterloo,200 University Avenue West, Waterloo, ON, N2L 3G1 (Canada); Department of Physics, McGill University,3600 rue University, Montreal, QC, H3A 2T8 (Canada); Hennigar, Robie A.; Mann, Robert B. [Department of Physics and Astronomy, University of Waterloo,200 University Avenue West, Waterloo, ON, N2L 3G1 (Canada)

2017-05-09

We construct a class of five dimensional black hole solutions to cubic quasi-topological gravity with conformal scalar hair and study their thermodynamics. We find these black holes provide the second example of black hole λ-lines: a line of second order (continuous) phase transitions, akin to the fluid/superfluid transition of {sup 4}He. Examples of isolated critical points are found for spherical black holes, marking the first in the literature to date. We also find various novel and interesting phase structures, including an isolated critical point occurring in conjunction with a double reentrant phase transition. The AdS vacua of the theory are studied, finding ghost-free configurations where the scalar field takes on a non-zero constant value, in notable contrast to the five dimensional Lovelock case.

Analysis of cubic and orthorhombic C3A hydration in presence of gypsum and lime

KAUST Repository

Kirchheim, A. P.; Fernà ndez-Altable, V.; Monteiro, P. J. M.; Dal Molin, D. C. C.; Casanova, I.

2009-01-01

Field emission scanning electron microscopy (FE-SEM) and X-ray diffraction (XRD) have been used to study the microstructural changes and phase development that take place during the hydration of cubic (pure) and orthorhombic (Na-doped) tricalcium aluminate (C3A) and gypsum in the absence and presence of lime. The results demonstrate that important differences occur in the hydration of each C3A polymorph and gypsum when no lime is added; orthorhombic C3A reacts faster with gypsum than the cubic phase, forming longer ettringite needles; however, the presence of lime slows down the formation of ettringite in the orthorhombic sample. Additional rheometric tests showed the possible effects on the setting time in these cementitious mixes.

Analysis of cubic and orthorhombic C3A hydration in presence of gypsum and lime

KAUST Repository

Kirchheim, A. P.

2009-02-26

Field emission scanning electron microscopy (FE-SEM) and X-ray diffraction (XRD) have been used to study the microstructural changes and phase development that take place during the hydration of cubic (pure) and orthorhombic (Na-doped) tricalcium aluminate (C3A) and gypsum in the absence and presence of lime. The results demonstrate that important differences occur in the hydration of each C3A polymorph and gypsum when no lime is added; orthorhombic C3A reacts faster with gypsum than the cubic phase, forming longer ettringite needles; however, the presence of lime slows down the formation of ettringite in the orthorhombic sample. Additional rheometric tests showed the possible effects on the setting time in these cementitious mixes.

THERMODYNAMIC PARAMETERS OF LEAD SULFIDE CRYSTALS IN THE CUBIC PHASE

Directory of Open Access Journals (Sweden)

T. O. Parashchuk

2016-07-01

Full Text Available Geometric and thermodynamic parameters of cubic PbS crystals were obtained using the computer calculations of the thermodynamic parameters within density functional theory method DFT. Cluster models for the calculation based on the analysis of the crystal and electronic structure. Temperature dependence of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, heat capacity at constant pressure CP and constant volume CV, entropy ΔS were determined on the basis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions of temperature dependences of thermodynamic parameters which were approximated with quantum-chemical calculation points have been presented. Experimental results compared with theoretically calculated data.

Formation of soft magnetic high entropy amorphous alloys composites containing in situ solid solution phase

Science.gov (United States)

Wei, Ran; Sun, Huan; Chen, Chen; Tao, Juan; Li, Fushan

2018-03-01

Fe-Co-Ni-Si-B high entropy amorphous alloys composites (HEAACs), which containing high entropy solid solution phase in amorphous matrix, show good soft magnetic properties and bending ductility even in optimal annealed state, were successfully developed by melt spinning method. The crystallization phase of the HEAACs is solid solution phase with body centered cubic (BCC) structure instead of brittle intermetallic phase. In addition, the BCC phase can transformed into face centered cubic (FCC) phase with temperature rise. Accordingly, Fe-Co-Ni-Si-B high entropy alloys (HEAs) with FCC structure and a small amount of BCC phase was prepared by copper mold casting method. The HEAs exhibit high yield strength (about 1200 MPa) and good plastic strain (about 18%). Meanwhile, soft magnetic characteristics of the HEAs are largely reserved from HEAACs. This work provides a new strategy to overcome the annealing induced brittleness of amorphous alloys and design new advanced materials with excellent comprehensive properties.

Electron-irradiation-induced phase transformation in alumina

International Nuclear Information System (INIS)

Chen, C.L.; Arakawa, K.; Lee, J.-G.; Mori, H.

2010-01-01

In this study, electron-irradiation-induced phase transformations between alumina polymorphs were investigated by high-resolution transmission electron microscopy. It was found that the electron-irradiation-induced α → κ' phase transformation occurred in the alumina under 100 keV electron irradiation. It is likely that the knock-on collision between incident electrons and Al 3+ cations is responsible for the occurrence of electron-irradiation-induced phase transformation from α-alumina to κ'-alumina.

Stability of low-temperature Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} cubic phase: The role of temperature and atmosphere

Energy Technology Data Exchange (ETDEWEB)

Quinzeni, Irene; Capsoni, Doretta; Berbenni, Vittorio; Mustarelli, Piercarlo [Chemistry Department, Physical-Chemistry Section, University of Pavia, Viale Taramelli 16, 27100 Pavia (Italy); Sturini, Michela [Chemistry Department, Analytical Section, University of Pavia, Viale Taramelli 12, 27100 Pavia (Italy); Bini, Marcella, E-mail: bini@unipv.it [Chemistry Department, Physical-Chemistry Section, University of Pavia, Viale Taramelli 16, 27100 Pavia (Italy)

2017-01-01

Rechargeable all solid-state lithium batteries are a promising technology for the next generation of safer batteries. In this context, strict requirements are placed on the electrolytes, among which is emerging the Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} garnet, chiefly for the relationships among synthesis conditions and phase stability. Here, the structural modifications of the low temperature (LT) Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} cubic form were investigated by using in situ X-Rays diffraction analysis. In particular, we studied the role of both temperature and atmosphere (air or argon) on phase stabilization. In argon flow, the LT phase is stable under 750 °C, and it transforms into the tetragonal one at lower temperature. In air, it partially decomposes to La{sub 2}Zr{sub 2}O{sub 7} due to Li loss above 250 °C. ICP-OES analysis confirmed that garnet stoichiometry was maintained in argon, whereas in air lithium loss occurred. The structural transformations are driven by the CO{sub 2} absorbed in the LT structure that can form Li{sub 2}CO{sub 3} and/or La{sub 2}(CO{sub 3}){sub 3} so causing stoichiometry changes responsible of the structural evolution. - Highlights: • Li{sub 7}La{sub 3}Zr{sub 2}O{sub 12} is a promising electrolyte for rechargeable all solid state batteries. • The stability of low temperature cubic phase of garnet in argon and air was determined. • The garnet stoichiometry was maintained in argon while in air lithium loss occurred. • The influence of CO{sub 2} adsorption on the structural modifications of garnet was proved.

Criticality of the anisotropic quantum Heisenberg model on a simple cubic lattice

International Nuclear Information System (INIS)

Mariz, A.M.; Santos, R.M.Z. dos; Tsallis, C.; Santos, R.R. dos.

1984-01-01

Within a Real Space Renormalization group framework, the criticality (phase diagram, and critical thermal and crossover exponents) of the spin 1/2 - anisotropic quantum Heisenberg ferromagnet on a simple cubic lattice is studied. The results obtained are in satisfactory agreement with known results whenever available. (Author) [pt

Criticality of the anisotropic quantum Heisenberg model on a simple cubic lattice

International Nuclear Information System (INIS)

Mariz, A.M.; Tsallis, C.; Santos, R.M.Z. dos; Santos, Raimundo R. dos.

1984-11-01

Within a Real Space Renormalization Group Framework, the criticality (phase diagram, and critical thermal and crossover exponents) of the spin 1/2 - anisotropic quantum Heisenberg ferromagnet on a simple cubic lattice is studied. The results obtained are in antisfactory agreement with known results whenever available. (Author) [pt

Negative pressure driven phase transformation in Sr doped SmCoO₃.

Science.gov (United States)

Arshad Farhan, M; Javed Akhtar, M

2010-02-24

Atomistic computer simulation techniques based on energy minimization procedures are utilized for the structural investigation of perovskite-type SmCoO(3). A reliable potential model is derived which reproduces both cubic as well as orthorhombic phases of SmCoO(3). We observe a negative chemical pressure induced structural phase transformation from distorted perovskite (orthorhombic) to perfect perovskite (cubic) due to the substitution of Sr(2 + ) at the Sm(3 + ) sites. However, external hydrostatic pressure shows isotropic compression and no pressure-induced structural transformation is observed up to 100 GPa. To maintain the electroneutrality of the system, charge compensation is through oxygen vacancies which results in the brownmillerite-type structure. A defect model is proposed, which is consistent with experimental results. The solution energies for divalent and trivalent cations are also calculated. These results show that the cations having ionic radii less than 0.75 Å will occupy the Co sites and those with ionic radii larger than 0.75 Å will substitute at the Sm sites.

Epitaxial growth of high purity cubic InN films on MgO substrates using HfN buffer layers by pulsed laser deposition

International Nuclear Information System (INIS)

Ohba, R.; Ohta, J.; Shimomoto, K.; Fujii, T.; Okamoto, K.; Aoyama, A.; Nakano, T.; Kobayashi, A.; Fujioka, H.; Oshima, M.

2009-01-01

Cubic InN films have been grown on MgO substrates with HfN buffer layers by pulsed laser deposition (PLD). It has been found that the use of HfN (100) buffer layers allows us to grow cubic InN (100) films with an in-plane epitaxial relationship of [001] InN //[001] HfN //[001] MgO . X-ray diffraction and electron back-scattered diffraction measurements have revealed that the phase purity of the cubic InN films was as high as 99%, which can be attributed to the use of HfN buffer layers and the enhanced surface migration of the film precursors by the use of PLD. - Graphical abstract: Cubic InN films have been grown on MgO substrates with HfN buffer layers by pulsed laser deposition (PLD). It has been revealed that the phase purity of the cubic InN films was as high as 99 %, which can be attributed to the use of HfN buffer layers and the enhanced surface migration of the film precursors by the use of PLD.

Structural phase transition of BaZrO3 under high pressure

International Nuclear Information System (INIS)

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

2014-01-01

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

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

International Nuclear Information System (INIS)

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

2009-01-01

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

Investigation of Room Temperature Synthesis of Titanium Dioxide Nanoclusters Dispersed on Cubic MCM-48 Mesoporous Materials

OpenAIRE

Sridhar Budhi; Chia-Ming Wu; Dan Zhao; Ranjit T. Koodali

2015-01-01

Titania containing cubic MCM-48 mesoporous materials were synthesized successfully at room temperature by a modified Stöber method. The integrity of the cubic mesoporous phase was retained even at relatively high loadings of titania. The TiO2-MCM-48 materials were extensively characterized by a variety of physico-chemical techniques. The physico-chemical characterization indicate that Ti4+ ions can be substituted in framework tetrahedral positions. The relative amount of Ti4+ ions in tetrahe...

Multi-dimensional cubic interpolation for ICF hydrodynamics simulation

International Nuclear Information System (INIS)

Aoki, Takayuki; Yabe, Takashi.

1991-04-01

A new interpolation method is proposed to solve the multi-dimensional hyperbolic equations which appear in describing the hydrodynamics of inertial confinement fusion (ICF) implosion. The advection phase of the cubic-interpolated pseudo-particle (CIP) is greatly improved, by assuming the continuities of the second and the third spatial derivatives in addition to the physical value and the first derivative. These derivatives are derived from the given physical equation. In order to evaluate the new method, Zalesak's example is tested, and we obtain successfully good results. (author)

Efficient Reservoir Simulation with Cubic Plus Association and Cross-Association Equation of State for Multicomponent Three-Phase Compressible Flow with Applications in CO2 Storage and Methane Leakage

Science.gov (United States)

Moortgat, J.

2017-12-01

We present novel simulation tools to model multiphase multicomponent flow and transport in porous media for mixtures that contain non-polar hydrocarbons, self-associating polar water, and cross-associating molecules like methane, ethane, unsaturated hydrocarbons, CO2 and H2S. Such mixtures often occur when CO2 is injected and stored in saline aquifers, or when methane is leaking into groundwater. To accurately predict the species transfer between aqueous, gaseous and oleic phases, and the subsequent change in phase properties, the self- and cross-associating behavior of molecules needs to be taken into account, particularly at the typical temperatures and pressures in deep formations. The Cubic-Plus-Association equation-of-state (EOS) has been demonstrated to be highly accurate for such problems but its excessive computational cost has prevented widespread use in reservoir simulators. We discuss the thermodynamical framework and develop sophisticated numerical algorithms that allow reservoir simulations with efficiencies comparable to a simple cubic EOS. This approach improves our predictive powers for highly nonlinear fluid behavior related to geological carbon sequestration, such as density driven flow and natural convection (solubility trapping), evaporation of water into the CO2-rich gas phase, and competitive dissolution-evaporation when CO2 is injected in, e.g., methane saturated aquifers. Several examples demonstrate the accuracy and robustness of this EOS framework for complex applications.

Upper and lower bounds on the set of recoverable strains and on effective energies in cubic-to-monoclinic martensitic phase transformations

Directory of Open Access Journals (Sweden)

Schlömerkemper Anja

2015-01-01

Full Text Available A major open problem in the mathematical analysis of martensitic phase transformations is the derivation of explicit formulae for the set of recoverable strains and for the relaxed energy of the system. These are governed by the mathematical notion of quasiconvexity. Here we focus on bounds on these quasiconvex hulls and envelopes in the setting of geometrically-linear elasticity. Firstly, we will present mathematical results on triples of transformation strains. This yields further insight into the quasiconvex hull of the twelve transformation strains in cubic-to-monoclinic phase transformations. Secondly, we consider bounds on the energy of such materials based on the so-called energy of mixing thus obtaining a lamination upper bound on the quasiconvex envelope of the energy. Here we present a new algorithm that yields improved upper bounds and allows us to relate numerical results for the lamination upper bound on the energy with theoretical inner bounds on the quasiconvex hull of triples of transformation strains.

Elastic energy and metastable phase equilibria for coherent mixtures in cubic systems

International Nuclear Information System (INIS)

Williams, R.O.

1979-02-01

Expressions were derived for the elastic energy due to coherency for cubic systems for an isotropic structure and for (100) or (111) habit planes for a lamellar structure. For the metastable equilibria the usual tangent compositions are replaced by compositions that are tangent to the elastic energy curve. For a loss of coherency there is an energy decrease due to the elastic effects and a further decrease associated with compositional changes. Information contained within this treatment permits calculation of the x-ray diffraction effects for such structures

Interpolation of natural cubic spline

Directory of Open Access Journals (Sweden)

Arun Kumar

1992-01-01

Full Text Available From the result in [1] it follows that there is a unique quadratic spline which bounds the same area as that of the function. The matching of the area for the cubic spline does not follow from the corresponding result proved in [2]. We obtain cubic splines which preserve the area of the function.

Crystal structures of orthorhombic, hexagonal, and cubic compounds of the Sm(x)Yb(2−x)TiO5 series

International Nuclear Information System (INIS)

Aughterson, Robert D.; Lumpkin, Gregory R.; Reyes, Massey de los; Sharma, Neeraj; Ling, Christopher D.; Gault, Baptiste; Smith, Katherine L.; Avdeev, Maxim; Cairney, Julie M.

2014-01-01

A series of single phase compounds with nominal stoichiometry Sm (x) Yb (2−x) TiO 5 (x=2, 1.4, 1, 0.6, and 0) have been successfully fabricated to generate a range of crystal structures covering the most common polymorphs previously discovered in the Ln 2 TiO 5 series (Ln=lanthanides and yttrium). Four of the five samples have not been previously fabricated in bulk, single phase form so their crystal structures are refined and detailed using powder synchrotron and single crystal x-ray diffraction, neutron diffraction and transmission electron microscopy. Based on the phase information from diffraction data, there are four crystal structure types in this series; orthorhombic Pnma, hexagonal P6 3 /mmc, cubic (pyrochlore-like) Fd-3m and cubic (fluorite-like) Fm-3m. The cubic materials show modulated structures with variation between long and short range ordering and the variety of diffraction techniques were used to describe these complex crystal structure types. - Graphical abstract: A high resolution image of the compound Sm 0.6 Yb 1.4 TiO 5 showing contrast from lattice fringes and the corresponding fast Fourier transform (FFT) of the HREM image with pyrochlore related diffraction spots marked “P” and fluorite marked “F”. The crystal is oriented down the [1 1 0] zone axis based on the Fd-3m structure. The ideal crystal structure (no vacancies) of the cubic, pyrochlore-like (Sm 0.6 Yb 1.4 TiO 5 ). - Highlights: • First fabrication of bulk single-phase material with stoichiometry Sm 2 TiO 5 . • Systematic study of crystal structure types within Ln 2 TiO 5 series (Ln=lanthanides). • A novel technique using IFFT of HREM images to study cubic structures

Determination of asphaltene onset conditions using the cubic plus association equation of state

DEFF Research Database (Denmark)

Arya, Alay; von Solms, Nicolas; Kontogeorgis, Georgios M.

2015-01-01

The cubic-plus-association (CPA) equation of state (EoS) has already been proven to be a successful model for phase equilibrium calculations for systems containing associating components and has already been applied for asphaltene modeling by few researchers. In the present work, we apply the CPA...

First-principles cluster variation calculations of tetragonal-cubic transition in ZrO2

International Nuclear Information System (INIS)

Mohri, Tetsuo; Chen, Ying; Kiyokane, Naoya

2013-01-01

Highlights: ► Cluster variation method is extended to study displacive transition. ► Electronic structure total energy calculations are performed on ZrO2. ► Tetragonal-cubic transition is studied within the framework of order -disorder transition. -- Abstract: It is attempted to extend the basic idea of continuous displacement cluster variation method (CDCVM) to the study of a displacive phase transition. As a preliminary study, we focus on cubic to tetragonal transition in ZrO 2 in which oxygen atoms on the cubic lattice are displaced alternatively in the opposite direction (upward and downward) along the tetragonal axis. Within the CDCVM, displaced atoms are regarded as different atomic species, and two distinguished atoms, A-oxygen (upward shifting) and B-oxygen (downward shifting), are introduced in the description of the free energy. FLAPW electronic structure total energy calculations are performed to extract effective interaction energies among displaced oxygen atoms, and by combing them with CDCVM, the transition temperature is calculated from the first-principles

Magnetostriction of some cubic rare earth-Co2 compounds in high magnetic fields

International Nuclear Information System (INIS)

Moral, A. del; Melville, D.

1975-01-01

Magnetostriction measurements have been carried out in the cubic Laves phase compounds DyCo 2 , HoCo 2 and ErCo 2 from 10 K to well above their respective Neel temperatures Tsub(N). Pulsed magnetic fields up to 15 T (150kOe) were applied. The observed magnetostrictions are very large (approximately 10 -3 ) being similar to those found in the RFe 2 compounds. The measurements confirm the extremely high anisotropy of these materials. At the highest fields the polycrystalline samples are still undergoing rotational magnetization processes. The expected values of the saturation magnetostriction at O K are similar in sign and magnitude to those found in the corresponding rare earth metals. This fact and the scaling of magnetostriction with rare earth sublattice magnetization indicates that the rare earth ion is the main source of the magnetostriction. The metamagnetic transition above Tsub(N) has been studied, the relation between critical field and temperature being nonlinear for HoCo 2 and ErCo 2 . The compounds are highly anisotropic above Tsub(N) and all the features indicate that the field-induced phases are likely to be ferrimagnetic. (author)

Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material

Directory of Open Access Journals (Sweden)

Renan A. P. Ribeiro

2014-01-01

Full Text Available Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material.

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

Science.gov (United States)

Bhandari, Churna; Lambrecht, Walter R. L.

2018-06-01

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

Structure and Phase Transformation in the Giant Magnetostriction Laves-Phase SmFe₂

Energy Technology Data Exchange (ETDEWEB)

Liu, Xiaonan; Lin, Kun; Gao, Qilong; Zhu, He; Li, Qiang; Cao, Yili; Liu, Zhanning; You, Li; Chen, Jun; Ren, Yang [Argonne National Laboratory, X-Ray Science Division, Argonne, Illinois 60439, United States; Huang, Rongjin [Key Laboratory; Lapidus, Saul H. [Argonne National Laboratory, X-Ray Science Division, Argonne, Illinois 60439, United States; Xing, Xianran

2017-10-13

As one class of the most important intermetallic compounds, the binary Laves-phase is well-known for their abundant magnetic properties. Samarium-iron alloy system, SmFe₂, is a prototypical Laves compound that shows strong negative magnetostriction but relatively weak magnetocrystalline anisotropy. SmFe₂ has been identified as a cubic Fd$ \\overline{3}\\ $m structure at room temperature, however, the cubic symmetry does not match the spontaneous magnetization along the [111]_cubic direction. Here we studied the crystal structure of SmFe₂ by high-resolution synchrotron X-ray powder diffraction and X-ray total scattering methods. SmFe₂ is found to adopt a centrosymmetric trigonal R$ \\overline{3}\\ $m structure at room temperature, which transforms to an orthorhombic Imma structure at 200 K. This transition is in agreement with the changes of easy magnetization direction from [111]_cubic to [110]_cubic direction, and is further evidenced by the inflexion of thermal expansion behavior, the sharp decline of the magnetic susceptibility in the FC-ZFC curve, and the anomaly in the specific heat capacity measurement. The revised structure and phase transformation of SmFe₂ could be useful to understand the magnetostriction and related physical properties of other RM₂-type pseudo-cubic Laves-phase intermetallic compounds.

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

International Nuclear Information System (INIS)

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

1990-01-01

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

Disorder–order phase transformation in a fluorite-related oxide thin film: In-situ X-ray diffraction and modelling of the residual stress effects

International Nuclear Information System (INIS)

Gaboriaud, R.J.; Paumier, F.; Lacroix, B.

2016-01-01

This work is focused on the transformation of the disordered fluorite cubic-F phase to the ordered cubic-C bixbyite phase, induced by isothermal annealing as a function of the residual stresses resulting from different concentrations of microstructural defects in the yttrium oxide, Y_2O_3. This transformation was studied using in-situ X-ray diffraction and was modelled using Kolmogorov–Johnson–Mehl–Avrami (KJMA) analysis. The degree of the disorder of the oxygen network was associated with the residual stress, which was a key parameter for the stability and the kinetics of the transition of the different phases that were present in the thin oxide film. When the degree of disorder/residual stress level is high, this transition, which occurs at a rather low temperature (300 °C), is interpreted as a transformation of phases that occurs by a complete recrystallization via the nucleation and growth of a new cubic-C structure. Using the KJMA model, we determined the activation energy of the transformation process, which indicates that this transition occurs via a one-dimensional diffusion process. Thus, we present the analysis and modelling of the stress state. When the disorder/residual stress level was low, a transition to the quasi-perfect ordered cubic-C structure of the yttrium oxide appeared at a rather high temperature (800 °C), which is interpreted as a classic recovery mechanism of the cubic-C structure. - Highlights: • Rare earth oxide thin films • XRD analysis • Phase transformation modelling • Residual stress effects • Crystallographic phase stability

Disorder–order phase transformation in a fluorite-related oxide thin film: In-situ X-ray diffraction and modelling of the residual stress effects

Energy Technology Data Exchange (ETDEWEB)

Gaboriaud, R.J.; Paumier, F. [Institut Pprime, Department of Material Sciences, CNRS-University of Poitiers SP2MI-BP 30179, 86962 Futuroscope-Chasseneuil cedex (France); Lacroix, B. [CSIC, Institut de Ciencia de Materiales, University of Sevilla, Avenida Américo Vespucio, 49, 41092 Sevilla (Spain)

2016-02-29

This work is focused on the transformation of the disordered fluorite cubic-F phase to the ordered cubic-C bixbyite phase, induced by isothermal annealing as a function of the residual stresses resulting from different concentrations of microstructural defects in the yttrium oxide, Y{sub 2}O{sub 3}. This transformation was studied using in-situ X-ray diffraction and was modelled using Kolmogorov–Johnson–Mehl–Avrami (KJMA) analysis. The degree of the disorder of the oxygen network was associated with the residual stress, which was a key parameter for the stability and the kinetics of the transition of the different phases that were present in the thin oxide film. When the degree of disorder/residual stress level is high, this transition, which occurs at a rather low temperature (300 °C), is interpreted as a transformation of phases that occurs by a complete recrystallization via the nucleation and growth of a new cubic-C structure. Using the KJMA model, we determined the activation energy of the transformation process, which indicates that this transition occurs via a one-dimensional diffusion process. Thus, we present the analysis and modelling of the stress state. When the disorder/residual stress level was low, a transition to the quasi-perfect ordered cubic-C structure of the yttrium oxide appeared at a rather high temperature (800 °C), which is interpreted as a classic recovery mechanism of the cubic-C structure. - Highlights: • Rare earth oxide thin films • XRD analysis • Phase transformation modelling • Residual stress effects • Crystallographic phase stability.

Application of dual-anneal diffusion multiples to the effective study of phase diagrams and phase transformations in the Fe–Cr–Ni system

International Nuclear Information System (INIS)

Cao, Siwei; Zhao, Ji-Cheng

2015-01-01

A dual-anneal diffusion multiple (DADM) approach is developed for effective determination of intermediate-temperature phase diagrams that are critical to the establishment of reliable thermodynamic databases. A large amount of phase equilibrium data was obtained from DADMs to construct the Fe–Cr–Ni isothermal sections at 1200, 900, 800 and 700 °C. The DADM approach is also a systematic and effective way to study phase precipitation from wide ranges of compositions, thus generating rich atlases of microstructures induced by various transformations. The results from this study indicate that the body-centered cubic to sigma phase transformation in the Fe–Cr–Ni system took place initially through a massive transformation mechanism

Martensitic phase transformations in Ni–Ti-based shape memory alloys: The Landau theory

International Nuclear Information System (INIS)

Shchyglo, Oleg; Salman, Umut; Finel, Alphonse

2012-01-01

We present a simple Landau free energy functional for cubic-to-orthorhombic and cubic-to-monoclinic martensitic phase transformations. The functional is derived following group–subgroup relations between different martensitic phases – tetragonal, trigonal, orthorhombic and monoclinic – in order to fully capture the symmetry properties of the free energy of the austenite and martensite phases. The derived free energy functional is fitted to the elastic and thermodynamic properties of NiTi and NiTiCu shape memory alloys which exhibit cubic-to-monoclinic and cubic-to-orthorhombic martensitic phase transformations, respectively.

Thermal stability and phase transformation in fully indium oxide (InO{sub 1.5}) stabilized zirconia

Energy Technology Data Exchange (ETDEWEB)

Piva, R.H., E-mail: honorato.piva@ua.pt; Piva, D.H.; Morelli, M.R.

2017-01-15

Indium oxide (InO{sub 1.5}) stabilized zirconia (InSZ) is an attractive material as electrolyte, or electrode, in solid oxide fuel cells (SOFCs), and as corrosion resistant top coat in thermal barrier coatings. However, little is known about the phase stability of cubic InSZ at temperatures that simulate the conditions in an operating SOFC or turbine. This article provides an investigation of the phase stability and phase transformations in cubic InSZ after heat treatments at 800, 1000, and 1200 °C for periods up to 2000 h. The results revealed that cubic InSZ is not stable during annealing at 1000 and 1200 °C, owing to a fast destabilization of the initial cubic phase to tetragonal, and eventually to monoclinic (c → t → m). The c → t → m transition in InSZ is intimately associated with the indium volatilization. On the other hand, cubic InSZ remained stable for 2000 h at 800 °C, although the partial formation of the tetragonal phase was observed along with a 0.25% contraction in the unit cell volume of the cubic phase, caused by short-range ordering. These results demonstrate that technological applications of cubic InSZ are restricted to temperatures at which the volatilization of the InO{sub 1.5} stabilizer does not occur. - Highlights: •Phase stability of fully InO{sub 1.5} stabilized zirconia (cubic InSZ) was evaluated. •Cubic InSZ is instable at temperatures ≥ 1000 °C, owing to the cubic-to-tetragonal-to-monoclinic destabilization. •Cubic InSZ undergoes the cubic-to-tetragonal transformation at ~ 800 °C. •Owing to the low phase stability, applications of cubic InSZ in TBCs or SOFCs are restricted.

Growth of cubic GaN on a nitrided AlGaAs (001) substrate by using hydried vapor phase epitaxy

International Nuclear Information System (INIS)

Lee, H. J.; Yang, M.; Ahn, H. S.; Kim, K. H.; Yi, J. Y.; Jang, K. S.; Chang, J. H.; Kim, H. S.; Cho, C. R.; Kim, S. W.

2006-01-01

GaN layers were grown on AlGaAs (001) substrates by using hydride vapor phase epitaxy (HVPE). Growth parameters such as the nitridation temperature of the AlGaAs substrate and the growth rate of the GaN layer were found to be critical determinants for the growth of cubic GaN layer. Nitridation of the AlGaAs surface was performed in a NH 3 atmosphere at a temperature range of 550 - 700 .deg. C. GaN layers were grown at different growth rates on the nitrided AlGaAs substrates. The surface morphologies and the chemical constituents of the nitrided AlGaAs layers were characterized with scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). For the optical and the crystalline characterization of the GaN films, cathodoluminescence (CL) and X-ray diffraction (XRD) were carried out.

Hydrothermal synthesis and white light emission of cubic ZrO2:Eu3+ nanocrystals

International Nuclear Information System (INIS)

Meetei, Sanoujam Dhiren; Singh, Shougaijam Dorendrajit

2014-01-01

Highlights: • White light emitting cubic ZrO 2 :Eu 3+ nanocrystal is synthesized by hydrothermal technique. • Eu 3+ is used to stabilize crystalline phase and to get red counterpart of the white light. • Defect emission and Eu 3+ emission combined to give white light. • The white light emitted from this nanocrystal resembles vertical daylight of the Sun. • Lifetime corresponding to red counterpart of the sample is far longer than conventional white light emitters. -- Abstract: Production of white light has been a promising area of luminescence studies. In this work, white light emitting nanocrystals of cubic zirconia doped with Eu 3+ are synthesized by hydrothermal technique. The dopant Eu 3+ is used to stabilize crystalline phase to cubic and at the same time to get red counterpart of the white light. The synthesis procedure is simple and precursor required no further annealing for crystallization. X-ray diffraction patterns show the crystalline phase of ZrO 2 :Eu 3+ to be cubic and it is confirmed by Fourier Transform Infrared spectroscopy. From transmission electron microscopy images, size of the crystals is found to be ∼5 nm. Photoluminescence emission spectrum of the sample, on monitoring excitation at O 2− –Eu 3+ charge transfer state shows broad peak due to O 2− of the zirconia and that of Eu 3+ emission. Commission Internationale de l’éclairage co-ordinate of this nanocrystal (0.32, 0.34) is closed to that of the ideal white light (0.33, 0.33). Correlated color temperature of the white light (5894 K) is within the range of vertical daylight. Lifetime (1.32 ms) corresponding to 5 D 0 energy level of the Eu 3+ is found to be far longer than conventional red counterparts of white light emitters. It suggests that the ZrO 2 :Eu 3+ nanocrystals synthesized by hydrothermal technique may find applications in simulating the vertical daylight of the Sun

Cubical sets as a classifying topos

DEFF Research Database (Denmark)

Spitters, Bas

Coquand’s cubical set model for homotopy type theory provides the basis for a computational interpretation of the univalence axiom and some higher inductive types, as implemented in the cubical proof assistant. We show that the underlying cube category is the opposite of the Lawvere theory of De...... Morgan algebras. The topos of cubical sets itself classifies the theory of ‘free De Morgan algebras’. This provides us with a topos with an internal ‘interval’. Using this interval we construct a model of type theory following van den Berg and Garner. We are currently investigating the precise relation...

Generalized Vaidya spacetime for cubic gravity

Science.gov (United States)

Ruan, Shan-Ming

2016-03-01

We present a kind of generalized Vaidya solution of a new cubic gravity in five dimensions whose field equations in spherically symmetric spacetime are always second order like the Lovelock gravity. We also study the thermodynamics of its spherically symmetric apparent horizon and get its entropy expression and generalized Misner-Sharp energy. Finally, we present the first law and second law hold in this gravity. Although all the results are analogous to those in Lovelock gravity, we in fact introduce the contribution of a new cubic term in five dimensions where the cubic Lovelock term is just zero.

Phase transformation and spectroscopic adjustment of Gd{sub 2}O{sub 3}:Eu{sup 3+} synthesized by hydrothermal method

Energy Technology Data Exchange (ETDEWEB)

Wang, Zijun; Wang, Pei; Zhong, Jiuping, E-mail: zhongjp@mail.sysu.edu.cn; Liang, Hongbin; Wang, Jing

2014-08-01

The microcrystalline Gd{sub 2}O{sub 3}:Eu{sup 3+} phosphors were synthesized by the hydrothermal method with post annealing treatment. The powder X-ray diffraction (XRD) indicated the phase transformation from cubic to monoclinic occurred at about 1673 K. The morphologies and sizes were characterized by scanning electron microscopy (SEM). It was found that the morphology of Gd{sub 2}O{sub 3}:Eu{sup 3+} was altered from nanorod to microparticle as the phase changed from cubic to monoclinic. In order to evaluate the effects of sites and phases on luminescence behaviors, the photoluminescence (PL) properties of both phases were investigated. Dominant red emission was observed due to an efficient energy transfer among the sites as well as the strong excitation of O{sup 2−}–Eu{sup 3+} charge transfer band. It was calculated that the monoclinic structure has a higher degree of distortion. More importantly, the phase transformation resulted in the red shift of the strongest emission peak of Eu{sup 3+} from 610.5 to 622.5 nm, closer to the optical transmission window for bioimaging. - Highlights: • Raising annealing temperature induces phase transformation from cubic to monoclinic. • Different phases and sites lead to distinct photoluminescence properties. • Monoclinic structure has higher degree of distortion and it is calculated. • Monoclinic phase emitting at longer wavelength is proposed for bioimaging.

Polarized infrared reflectance study of free standing cubic GaN grown by molecular beam epitaxy

International Nuclear Information System (INIS)

Lee, S.C.; Ng, S.S.; Hassan, H. Abu; Hassan, Z.; Zainal, N.; Novikov, S.V.; Foxon, C.T.; Kent, A.J.

2014-01-01

Optical properties of free standing cubic gallium nitride grown by molecular beam epitaxy system are investigated by a polarized infrared (IR) reflectance technique. A strong reststrahlen band, which reveals the bulk-like optical phonon frequencies, is observed. Meanwhile, continuous oscillation fringes, which indicate the sample consists of two homogeneous layers with different dielectric constants, are observed in the non-reststrahlen region. By obtaining the first derivative of polarized IR reflectance spectra measured at higher angles of incidence, extra phonon resonances are identified at the edges of the reststrahlen band. The observations are verified with the theoretical results simulated based on a multi-oscillator model. - Highlights: • First time experimental studies of IR optical phonons in bulk like, cubic GaN layer. • Detection of extra phonon modes of cubic GaN by polarized IR reflectance technique. • Revelation of IR multiphonon modes of cubic GaN by first derivative numerical method. • Observation of multiphonon modes requires very high angle of incidence. • Resonance splitting effect induced by third phonon mode is a qualitative indicator

Influence of a hydrostatic pressure on the diffusion in metals having a cubic structure

International Nuclear Information System (INIS)

Beyeler, M.

1969-01-01

In view of obtaining informations on the structure of vacancies. We have determined, by diffusion experiments under high pressure, the activation volumes for self diffusion in different face centered cubic metals: silver, gold, copper, aluminium and in body centered cubic uranium (gamma phase). Activation volumes for noble metals diffusion in aluminium have also been investigated. The experimental results on gold, silver and copper are in good agreement with most of the theoretical models. The estimated activation volume for gamma uranium seems to indicate a vacancy mechanism.The results on aluminium for both self and impurity diffusion agree quite well with Friedel's theoretical predictions [fr

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

CERN Document Server

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

2002-01-01

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

On the structure of critical energy levels for the cubic focusing NLS on star graphs

International Nuclear Information System (INIS)

Adami, Riccardo; Noja, Diego; Cacciapuoti, Claudio; Finco, Domenico

2012-01-01

We provide information on a non-trivial structure of phase space of the cubic nonlinear Schrödinger (NLS) on a three-edge star graph. We prove that, in contrast to the case of the standard NLS on the line, the energy associated with the cubic focusing Schrödinger equation on the three-edge star graph with a free (Kirchhoff) vertex does not attain a minimum value on any sphere of constant L 2 -norm. We moreover show that the only stationary state with prescribed L 2 -norm is indeed a saddle point. (fast track communication)

Ab initio study of mechanical and thermo-acoustic properties of tough ceramics: applications to HfO2 in its cubic and orthorhombic phase

International Nuclear Information System (INIS)

Ponce, C A; Casali, R A; Caravaca, M A

2008-01-01

By means of the ab initio all-electron new full-potential linear-muffin-tin orbitals method, calculations were made for elastic constants C 11 , C 12 and C 44 for Si, ZrO 2 and HfO 2 in their cubic phase, and constants C 11 , C 22 , C 33 , C 12 , C 13 , C 23 , C 44 , C 55 and C 66 for HfO 2 in its orthorhombic phase. Using the Voigt and Reuss theory, estimations were made for polycrystals of their bulk, shear and Young moduli, and Poisson coefficients. The speed of elastic wave propagations and Debye temperatures were estimated for polycrystals built from Si and the above mentioned compounds. The semicore 4f 14 electrons should be included in the valence set of Hf atom in this all-electron approach if accurate results for elastic properties under pressures are looked for

Accurate switching intensities and length scales in quasi-phase-matched materials

DEFF Research Database (Denmark)

Bang, Ole; Graversen, Torben Winther; Corney, Joel Frederick

2001-01-01

We consider unseeded typeI second-harmonic generation in quasi-phase-matched quadratic nonlinear materials and derive an accurate analytical expression for the evolution of the average intensity. The intensity- dependent nonlinear phase mismatch that is due to the cubic nonlinearity induced...... by quasi phase matching is found. The equivalent formula for the intensity of maximum conversion, the crossing of which changes the one-period nonlinear phase shift of the fundamental abruptly by p , corrects earlier estimates [Opt.Lett. 23, 506 (1998)] by a factor of 5.3. We find the crystal lengths...... that are necessary to obtain an optimal flat phase versus intensity response on either side of this separatrix intensity....

Spinning solitons in cubic-quintic nonlinear media

Indian Academy of Sciences (India)

Spinning solitons in cubic-quintic nonlinear media ... features of families of bright vortex solitons (doughnuts, or 'spinning' solitons) in both conservative and dissipative cubic-quintic nonlinear media. ... Pramana – Journal of Physics | News.

Surface interaction between cubic phase NaNbO3 nanoflowers and Ru nanoparticles for enhancing visible-light driven photosensitized photocatalysis

Science.gov (United States)

Chen, Wei; Hu, Yin; Ba, Mingwei

2018-03-01

Ru nanoparticles supported on perovskite NaNbO3 with cubic crystal structure and nanoflower-like morphology was prepared by a convenient solvothermal method combined with photo-deposition technique. Crystal structure, chemical component and surface valence states determined by XRD, XPS, TEM and SEM demonstrated the metastable cubic phase of perovskite NaNbO3, and its modified surface by Ru species. Optical and electrochemical analysis, such as UV-vis DRS, OTCS and EIS, indicated the excellent photoelectrochemical properties and the efficient electron transfer of the composites. Compared with naked and Ru-doped NaNbO3, the composite photocatalyst exhibited outstanding performance for the degradation of RhB under visible light irradiation due to the dye self-photosensitization and the surface interaction between Ru metal nanoparticles and semiconductor. In-situ reduction of surface Ru oxide species in the photocatalytic process assisted the further improvement of the photocatalytic activity and stability. Investigation of the main active species during the photocatalysis confirmed the efficient transfer of the photo-generated electrons and the positive effect of oxygen defects in NaNbO3. Finally, possible mechanism of the present visible-light driven photocatalysis was proposed in detail. This work provided an alternative strategy to enhance the visible-light photocatalytic efficiency of the catalyst with wide band gap on the basis of the synergistic effect of dye self-photosensitization, interaction between NaNbO3 and its surface Ru nanoparticles, and the "self-doping" of oxygen defects in NaNbO3.

Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution

Energy Technology Data Exchange (ETDEWEB)

Sandoval-Paz, M.G., E-mail: myrnasandoval@udec.cl [Departament of Physics, Faculty of Physical Sciences and Mathematics, University of Concepcion, Box 160-C, Concepción (Chile); Rodríguez, C.A. [Department of Materials Engineering, Faculty of Engineering, University of Concepción, Edmundo Larenas 270, Concepción 4070409 (Chile); Porcile-Saavedra, P.F. [Departament of Physics, Faculty of Physical Sciences and Mathematics, University of Concepcion, Box 160-C, Concepción (Chile); Trejo-Cruz, C. [Department of Physics, Faculty of Science, University of Biobío, Avenue Collao 1202, Box 5C, Concepción 4051381 (Chile)

2016-07-15

Copper (I) selenide thin films with orthorhombic and cubic structure were deposited on glass substrates by using the chemical bath deposition technique. The effects of the solution pH on the films growth and subsequently the structural, optical and electrical properties of the films were studied. Films with orthorhombic structure were obtained from baths wherein both metal complex and hydroxide coexist; while films with cubic structure were obtained from baths where the metal hydroxide there is no present. The structural modifications are accompanied by changes in bandgap energy, morphology and electrical resistivity of the films. - Graphical abstract: “Study of the crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution” by M. G. Sandoval-Paz, C. A. Rodríguez, P. F. Porcile-Saavedra, C. Trejo-Cruz. Display Omitted - Highlights: • Copper (I) selenide thin films were obtained by chemical bath deposition. • Orthorhombic to cubic phase change was induced by varying the reaction solution pH. • Orthorhombic phase is obtained mainly from a hydroxides cluster mechanism. • Cubic phase is obtained mainly from an ion by ion mechanism. • Structural, optical and electrical properties are presented as a function of pH.

Dicyanamide Salts that Adopt Smectic, Columnar, or Bicontinuous Cubic Liquid-Crystalline Mesophases.

Science.gov (United States)

Park, Geonhui; Goossens, Karel; Shin, Tae Joo; Bielawski, Christopher W

2018-04-25

Although dicyanamide (i.e., [N(CN) 2 ] - ) has been commonly used to obtain low-viscosity, halogen-free, room-temperature ionic liquids, liquid-crystalline salts containing such anions have remained virtually unexplored. Here we report a series of amphiphilic dicyanamide salts that, depending on their structures and compositions, adopt smectic, columnar, or bicontinuous cubic thermotropic liquid-crystalline mesophases, even at room temperature in some cases. Their thermal properties were explored by polarized light optical microscopy, differential scanning calorimetry, thermogravimetric analysis (including evolved gas analysis), and variable-temperature synchrotron X-ray diffraction. Comparison of the thermal phase characteristics of these new liquid-crystalline salts featuring "V-shaped" [N(CN) 2 ] - anions with those of structural analogues containing [SCN] - , [BF 4 ] - , [PF 6 ] - , or [CF 3 SO 3 ] - anions indicated that not only the size of the counterion but also its shape should be considered in the development of mesomorphic salts. Collectively, these discoveries may be expected to facilitate the design of thermotropic ionic liquid crystals that form inverted-type bicontinuous cubic and other sophisticated liquid-crystalline phases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Islanding and strain-induced shifts in the infrared absorption peaks of cubic boron nitride thin films

International Nuclear Information System (INIS)

Fahy, S.; Taylor, C.A. II and; Clarke, R.

1997-01-01

Experimental and theoretical investigations of the infrared-active, polarization-dependent phonon frequencies of cubic boron nitride films have been performed in light of recent claims that large frequency shifts during initial nucleation are the result of strain caused by highly nonequilibrium growth conditions. We show that the formation of small, separate grains of cubic boron nitride during the initial growth leads to a frequency shift in the infrared-active transverse-optic mode, polarized normal to the substrate, which is opposite in sign and twice the magnitude of the shift for modes polarized parallel to the substrate. In contrast, film strain causes a frequency shift in the mode polarized normal to the substrate, which is much smaller in magnitude than the frequency shift for modes polarized parallel to the substrate. Normal and off-normal incidence absorption measurements, performed at different stages of nucleation and growth, show that large frequency shifts in the transverse-optic-phonon modes during the initial stage of growth are not compatible with the expected effects of strain, but are in large part due to nucleation of small isolated cubic BN grains which coalesce to form a uniform layer. Numerical results from a simple model of island nucleation and growth are in good agreement with experimental results. copyright 1997 The American Physical Society

X-ray diffraction analysis of cubic zincblende III-nitrides

International Nuclear Information System (INIS)

Frentrup, Martin; Lee, Lok Yi; Sahonta, Suman-Lata; Kappers, Menno J; Massabuau, Fabien; Gupta, Priti; Oliver, Rachel A; Humphreys, Colin J; Wallis, David J

2017-01-01

Solving the green gap problem is a key challenge for the development of future LED-based light systems. A promising approach to achieve higher LED efficiencies in the green spectral region is the growth of III-nitrides in the cubic zincblende phase. However, the metastability of zincblende GaN along with the crystal growth process often lead to a phase mixture with the wurtzite phase, high mosaicity, high densities of extended defects and point defects, and strain, which can all impair the performance of light emitting devices. X-ray diffraction (XRD) is the main characterization technique to analyze these device-relevant structural properties, as it is very cheap in comparison to other techniques and enables fast feedback times. In this review, we will describe and apply various XRD techniques to identify the phase purity in predominantly zincblende GaN thin films, to analyze their mosaicity, strain state, and wafer curvature. The different techniques will be illustrated on samples grown by metalorganic vapor phase epitaxy on pieces of 4″ SiC/Si wafers. We will discuss possible issues, which may arise during experimentation, and provide a critical view on the common theories. (topical review)

A Note on Cubic Convolution Interpolation

OpenAIRE

Meijering, E.; Unser, M.

2003-01-01

We establish a link between classical osculatory interpolation and modern convolution-based interpolation and use it to show that two well-known cubic convolution schemes are formally equivalent to two osculatory interpolation schemes proposed in the actuarial literature about a century ago. We also discuss computational differences and give examples of other cubic interpolation schemes not previously studied in signal and image processing.

Density fluctuation in a screened Coulombic colloid dispersion: comparison of the liquid and cubic phases of lipid A-diphosphate

International Nuclear Information System (INIS)

Brown, Helen; Ross, D. Keith; Paradies, Henrich H.

2004-01-01

Light-, small-angle X-ray and neutron scattering measurements of the dynamic structure factor S(Q,t) of strong interacting dispersions of lipid A-diphosphate were recorded and analysed applying existing models of liquid state theory. Lipid A-diphosphate ordering was observed at low volume fractions (phi=2.2x10 -4 ) and at very low ionic strength (I=10 -5 M). Upon increasing the particle number density of lipid A-diphosphate a transformation of the lattices of the colloidal crystals from a BCC lattice (a=36.20 nm) to a FCC lattice (a=57.30 nm) occurred. This strongly suggests a similarity in the preformed liquid structure and the cubic colloidal phase. The fit of both S eff (Q) and the principle peak I p (Q) with the effective particle charge supports of the main conclusions drawn from the SANS experiments and the liquid state theory indicating the presence of long-range order for the dispersions of lipid A-diphosphate

Excitonic metal-insulator phase transition of the Mott type in compressed calcium

Science.gov (United States)

Voronkova, T. O.; Sarry, A. M.; Sarry, M. F.; Skidan, S. G.

2017-05-01

It has been experimentally found that, under the static compression of a calcium crystal at room temperature, it undergoes a series of structural phase transitions: face-centered cubic lattice → body-centered cubic lattice → simple cubic lattice. It has been decided to investigate precisely the simple cubic lattice (because it is an alternative lattice) with the aim of elucidating the possibility of the existence of other (nonstructural) phase transitions in it by using for this purpose the Hubbard model for electrons with half-filled ns-bands and preliminarily transforming the initial electronic system into an electron-hole system by means of the known Shiba operators (applicable only to alternative lattices). This transformation leads to the fact that, in the new system of fermions, instead of the former repulsion, there is an attraction between electrons and holes. Elementary excitations of this new system are bound boson pairs—excitons. This system of fermions has been quantitatively analyzed by jointly using the equation-of-motion method and the direct algebraic method. The numerical integration of the analytically exact transcendental equations derived from the first principles for alternative (one-, two-, and three-dimensional) lattices has demonstrated that, in systems of two-species (electrons + hole) fermions, temperature-induced metal-insulator phase transitions of the Mott type are actually possible. Moreover, all these crystals are in fact excitonic insulators. This conclusion is in complete agreement with the analytically exact calculations of the ground state of a one-dimensional crystal (with half-filled bands), which were performed by Lieb and Wu with the aim to find out the Mott insulator-metal transition of another type.

First-principles study of lattice dynamics, structural phase transition, and thermodynamic properties of barium titanate

Energy Technology Data Exchange (ETDEWEB)

Zhang, Huai-Yong; Zhao, Ying-Qin; Lu, Qing [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Zeng, Zhao-Yi [Chongqing Normal Univ. (China). College of Physics and Electronic Engineering; Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory for Shock Wave and Detonation Physics Research; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education

2016-11-01

Lattice dynamics, structural phase transition, and the thermodynamic properties of barium titanate (BaTiO{sub 3}) are investigated by using first-principles calculations within the density functional theory (DFT). It is found that the GGA-WC exchange-correlation functional can produce better results. The imaginary frequencies that indicate structural instability are observed for the cubic, tetragonal, and orthorhombic phases of BaTiO{sub 3} and no imaginary frequencies emerge in the rhombohedral phase. By examining the partial phonon density of states (PDOSs), we find that the main contribution to the imaginary frequencies is the distortions of the perovskite cage (Ti-O). On the basis of the site-symmetry consideration and group theory, we give the comparative phonon symmetry analysis in four phases, which is useful to analyze the role of different atomic displacements in the vibrational modes of different symmetry. The calculated optical phonon frequencies at Γ point for the four phases are in good agreement with other theoretical and experimental data. The pressure-induced phase transition of BaTiO{sub 3} among four phases and the thermodynamic properties of BaTiO{sub 3} in rhombohedral phase have been investigated within the quasi-harmonic approximation (QHA). The sequence of the pressure-induced phase transition is rhombohedral → orthorhombic → tetragonal → cubic, and the corresponding transition pressure is 5.17, 5.92, 6.65 GPa, respectively. At zero pressure, the thermal expansion coefficient α{sub V}, heat capacity C{sub V}, Grueneisen parameter γ, and bulk modulus B of the rhombohedral phase BaTiO{sub 3} are estimated from 0 K to 200 K.

Spatial 't Hooft loop to cubic order in hot QCD

CERN Document Server

Giovannangeli, P.

2002-01-01

Spatial 't Hooft loops of strength k measure the qualitative change in the behaviour of electric colour flux in confined and deconfined phase of SU (N) gauge theory. They show an area law in the deconfined phase, known analytica lly to two loop order with a ``k-scaling'' law k(N-k). In this paper we comput e the O(g^3) correction to the tension. It is due to neutral gluon fields that get their mass through interaction with the wall. The simple k-scaling is lost in cubic order. The generic problem of non-convexity shows up in this order an d the cure is provided. The result for large N is explicitely given. We show tha t nonperturbative effects appear at O(g^5).

On q-power cycles in cubic graphs

DEFF Research Database (Denmark)

Bensmail, Julien

2017-01-01

In the context of a conjecture of Erdos and Gyárfás, we consider, for any q ≥ 2, the existence of q-power cycles (i.e. with length a power of q) in cubic graphs. We exhibit constructions showing that, for every q ≥ 3, there exist arbitrarily large cubic graphs with no q-power cycles. Concerning...... the remaining case q = 2 (which corresponds to the conjecture of Erdos and Gyárfás), we show that there exist arbitrarily large cubic graphs whose only 2-power cycles have length 4 only, or 8 only....

Phase and vacancy behaviour of hard "slanted" cubes

Science.gov (United States)

van Damme, R.; van der Meer, B.; van den Broeke, J. J.; Smallenburg, F.; Filion, L.

2017-09-01

We use computer simulations to study the phase behaviour for hard, right rhombic prisms as a function of the angle of their rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium crystal structure for a large range of slant angles and densities is the simple cubic crystal—despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction and not the particle shape. At higher densities, a rhombic crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle-packing fraction plane.

Enhanced nuclear magnetic resonance in a non-magnetic cubic doublet

International Nuclear Information System (INIS)

Veenendaal, E.J.

1982-01-01

In this thesis two lanthanide compounds are studied which show enhanced nuclear magnetism at low temperatures: Rb 2 NaHoF 6 and CsNaHoF 6 . Chapter II gives a description of the 4 He-circulating refrigerator, which was built to provide the low temperatures required for the polarization of the enhanced nuclear moments. This type of dilution refrigerator was chosen because of its simple design and large cooling power. Chapter III is devoted to a comparison of the different types of dilution refrigerators. A theoretical discussion is given of their performance, starting from the differential equations, which govern the temperature distribution in the refrigerator. In chapter IV the actual performance of the refrigerator, described in chapter II is discussed. In chapter V a description of the NMR-apparatus, developed for very-low-temperature NMR experiments is given. In chapter VI experimental results on the compound Rb 2 NaHoF 6 are presented. The CEF-ground state of this compound is probably the non-magnetic doublet GAMMA 3 , but at a temperature of 170 K a structural phase transition lowers the crystal symmetry from cubic to tetragonal and the doublet is split into two singlets. In chapter VII specific heat, (enhanced) nuclear magnetic resonance and magnetization measurements on the compound Cs 2 NaHoF 6 are presented which also has a GAMMA 3 -doublet ground state. In zero magnetic field the degeneracy of the doublet is removed at a temperature of 393 mK, where a phase transition is induced by quadrupolar interactions. (Auth.)

Implementation of perturbed-chain statistical associating fluid theory (PC-SAFT), generalized (G)SAFT+cubic, and cubic-plus-association (CPA) for modeling thermophysical properties of selected 1-alkyl-3-methylimidazolium ionic liquids in a wide pressure range.

Science.gov (United States)

Polishuk, Ilya

2013-03-14

This study is the first comparative investigation of predicting the isochoric and the isobaric heat capacities, the isothermal and the isentropic compressibilities, the isobaric thermal expansibilities, the thermal pressure coefficients, and the sound velocities of ionic liquids by statistical associating fluid theory (SAFT) equation of state (EoS) models and cubic-plus-association (CPA). It is demonstrated that, taking into account the high uncertainty of the literature data (excluding sound velocities), the generalized for heavy compounds version of SAFT+Cubic (GSAFT+Cubic) appears as a robust estimator of the auxiliary thermodynamic properties under consideration. In the case of the ionic liquids the performance of PC-SAFT seems to be less accurate in comparison to ordinary compounds. In particular, PC-SAFT substantially overestimates heat capacities and underestimates the temperature and pressure dependencies of sound velocities and compressibilities. An undesired phenomenon of predicting high fictitious critical temperatures of ionic liquids by PC-SAFT should be noticed as well. CPA is the less accurate estimator of the liquid phase properties, but it is advantageous in modeling vapor pressures and vaporization enthalpies of ionic liquids. At the same time, the preliminary results indicate that the inaccuracies in predicting the deep vacuum vapor pressures of ionic liquids do not influence modeling of phase equilibria in their mixtures at much higher pressures.

Critical temperature of noninteracting bosonic gases in cubic optical lattices at arbitrary integer fillings.

Science.gov (United States)

Rakhimov, Abdulla; Askerzade, Iman N

2014-09-01

We have shown that the critical temperature of a Bose-Einstein condensate to a normal phase transition of noninteracting bosons in cubic optical lattices has a linear dependence on the filling factor, especially at large densities. The condensed fraction exhibits a linear power law dependence on temperature in contrast to the case of ideal homogeneous Bose gases.

Ab initio study of mechanical and thermo-acoustic properties of tough ceramics: applications to HfO{sub 2} in its cubic and orthorhombic phase

Energy Technology Data Exchange (ETDEWEB)

Ponce, C A [Departamento de Fisica, Facultad de Ciencias Exactas, y Naturales y Agrimensura, UNNE, Campus Universitario, Avenida Libertad 5600, CP 3400, Corrientes (Argentina); Casali, R A [Departamento de Fisica, Facultad de Ciencias Exactas, y Naturales y Agrimensura, UNNE, Campus Universitario, Avenida Libertad 5600, CP 3400, Corrientes (Argentina); Caravaca, M A [Departamento de Fisico, Quimica, Facultad de Ingenieria, UNNE, Avenida Las Heras 727, CP 3500, Resistencia (Argentina)

2008-01-30

By means of the ab initio all-electron new full-potential linear-muffin-tin orbitals method, calculations were made for elastic constants C{sub 11}, C{sub 12} and C{sub 44} for Si, ZrO{sub 2} and HfO{sub 2} in their cubic phase, and constants C{sub 11}, C{sub 22}, C{sub 33}, C{sub 12}, C{sub 13}, C{sub 23}, C{sub 44}, C{sub 55} and C{sub 66} for HfO{sub 2} in its orthorhombic phase. Using the Voigt and Reuss theory, estimations were made for polycrystals of their bulk, shear and Young moduli, and Poisson coefficients. The speed of elastic wave propagations and Debye temperatures were estimated for polycrystals built from Si and the above mentioned compounds. The semicore 4f{sup 14} electrons should be included in the valence set of Hf atom in this all-electron approach if accurate results for elastic properties under pressures are looked for.

Formation of highly structured cubic micellar lipid nanoparticles of soy phosphatidylcholine and glycerol dioleate and their degradation by triacylglycerol lipase.

Science.gov (United States)

Wadsäter, Maria; Barauskas, Justas; Nylander, Tommy; Tiberg, Fredrik

2014-05-28

Lipid nanoparticles of reversed internal phase structures, such as cubic micellar (I2) structure show good drug loading ability of peptides and proteins as well as some small molecules. Due to their controllable small size and inner morphology, such nanoparticles are suitable for drug delivery using several different administration routes, including intravenous, intramuscular, and subcutaneous injection. A very interesting system in this regard, is the two component soy phosphatidylcholine (SPC)/glycerol dioleate (GDO) system, which depending on the ratio of the lipid components form a range of reversed liquid crystalline phases. For a 50/50 (w/w) ratio in excess water, these lipids have been shown to form a reversed cubic micellar (I2) phase of the Fd3m structure. Here, we demonstrate that this SPC/GDO phase, in the presence of small quantities (5-10 wt %) of Polysorbate 80 (P80), can be dispersed into nanoparticles, still with well-defined Fd3m structure. The resulting nanoparticle dispersion has a narrow size distribution and exhibit good long-term stability. In pharmaceutical applications, biodegradation pathways of the drug delivery vehicles and their components are important considerations. In the second part of the study we show how the structure of the particles evolves during exposure to a triacylglycerol lipase (TGL) under physiological-like temperature and pH. TGL catalyzes the lipolytic degradation of acylglycerides, such as GDO, to monoglycerides, glycerol, and free fatty acids. During the degradation, the interior phase of the particles is shown to undergo continuous phase transitions from the reversed I2 structure to structures of less negative curvature (2D hexagonal, bicontinuous cubic, and sponge), ultimately resulting in the formation of multilamellar vesicles.

Shear induced phase transitions induced in edible fats

Science.gov (United States)

Mazzanti, Gianfranco; Welch, Sarah E.; Marangoni, Alejandro G.; Sirota, Eric B.; Idziak, Stefan H. J.

2003-03-01

The food industry crystallizes fats under different conditions of temperature and shear to obtain products with desired crystalline phases. Milk fat, palm oil, cocoa butter and chocolate were crystallized from the melt in a temperature controlled Couette cell. Synchrotron x-ray diffraction studies were conducted to examine the role of shear on the phase transitions seen in edible fats. The shear forces on the crystals induced acceleration of the alpha to beta-prime phase transition with increasing shear rate in milk fat and palm oil. The increase was slow at low shear rates and became very strong above 360 s-1. In cocoa butter the acceleration between beta-prime-III and beta-V phase transition increased until a maximum of at 360 s-1, and then decreased, showing competition between enhanced heat transfer and viscous heat generation.

Process Design of Industrial Triethylene Glycol Processes Using the Cubic-Plus-Association (CPA) Equation of State

DEFF Research Database (Denmark)

Arya, Alay; Maribo-Mogensen, Bjørn; Tsivintzelis, Ioannis

2014-01-01

The Cubic-Plus-Association (CPA) equation of state (EoS) has already been proven to be a successful model for phase equilibrium calculations for systems containing glycols. In the present work, we interface a thermodynamic property package (Thermo System), based on CPA, with Aspen HYSYS through...

Ion-induced stress relaxation during the growth of cubic boron nitride thin films

Energy Technology Data Exchange (ETDEWEB)

Abendroth, B.E.

2004-08-01

in this thesis the deposition of cubic boron nitride films by magnetron sputtering is described. The deposition process is analyzed by Langmuir-probe measurement and energy resolved mass spectroscopy. the films are studied by stress measurement, spectroscopic ellipsometry, infrared spectroscopy, elastic recoil detection analysis, Rutherford backscattering spectroscopy, X-ray absorption near edge spectroscopy, X-ray diffraction, and transmission electron microscopy. Discussed are the stress relaxation and the microstructure and bonding characteristics together with the effects of ion bombardement. (HSI)

Drude weight and optical conductivity of a two-dimensional heavy-hole gas with k-cubic spin-orbit interactions

Energy Technology Data Exchange (ETDEWEB)

Mawrie, Alestin; Ghosh, Tarun Kanti [Department of Physics, Indian Institute of Technology-Kanpur, Kanpur 208 016 (India)

2016-01-28

We present a detailed theoretical study on zero-frequency Drude weight and optical conductivity of a two-dimensional heavy-hole gas (2DHG) with k-cubic Rashba and Dresselhaus spin-orbit interactions. The presence of k-cubic spin-orbit couplings strongly modifies the Drude weight in comparison to the electron gas with k-linear spin-orbit couplings. For large hole density and strong k-cubic spin-orbit couplings, the density dependence of Drude weight deviates from the linear behavior. We establish a relation between optical conductivity and the Berry connection. Unlike two-dimensional electron gas with k-linear spin-orbit couplings, we explicitly show that the optical conductivity does not vanish even for equal strength of the two spin-orbit couplings. We attribute this fact to the non-zero Berry phase for equal strength of k-cubic spin-orbit couplings. The least photon energy needed to set in the optical transition in hole gas is one order of magnitude smaller than that of electron gas. Types of two van Hove singularities appear in the optical spectrum are also discussed.

Shape Preserving Interpolation Using C2 Rational Cubic Spline

Directory of Open Access Journals (Sweden)

Samsul Ariffin Abdul Karim

2016-01-01

Full Text Available This paper discusses the construction of new C2 rational cubic spline interpolant with cubic numerator and quadratic denominator. The idea has been extended to shape preserving interpolation for positive data using the constructed rational cubic spline interpolation. The rational cubic spline has three parameters αi, βi, and γi. The sufficient conditions for the positivity are derived on one parameter γi while the other two parameters αi and βi are free parameters that can be used to change the final shape of the resulting interpolating curves. This will enable the user to produce many varieties of the positive interpolating curves. Cubic spline interpolation with C2 continuity is not able to preserve the shape of the positive data. Notably our scheme is easy to use and does not require knots insertion and C2 continuity can be achieved by solving tridiagonal systems of linear equations for the unknown first derivatives di, i=1,…,n-1. Comparisons with existing schemes also have been done in detail. From all presented numerical results the new C2 rational cubic spline gives very smooth interpolating curves compared to some established rational cubic schemes. An error analysis when the function to be interpolated is ft∈C3t0,tn is also investigated in detail.

Structural phase transitions in niobium oxide nanocrystals

Science.gov (United States)

Yuvakkumar, R.; Hong, Sun Ig

2015-09-01

Niobium oxide nanocrystals were successfully synthesized employing the green synthesis method. Phase formation, microstructure and compositional properties of 1, 4 and 7 days incubation treated samples after calcinations at 450 °C were examined using X-ray diffraction, Raman, photoluminescence (PL), infrared, X-ray photoelectron spectra and transmission electron microscopic characterizations. It was observed that phase formation of Nb2O5 nanocrystals was dependent upon the incubation period required to form stable metal oxides. The characteristic results clearly revealed that with increasing incubation and aging, the transformation of cubic, orthorhombic and monoclinic phases were observed. The uniform heating at room temperature (32 °C) and the ligation of niobium atoms due to higher phenolic constituents of utilized rambutan during aging processing plays a vital role in structural phase transitions in niobium oxide nanocrystals. The defects over a period of incubation and the intensities of the PL spectra changing over a period of aging were related to the amount of the defects induced by the phase transition.

Guarded Cubical Type Theory

DEFF Research Database (Denmark)

Birkedal, Lars; Bizjak, Aleš; Clouston, Ranald

2016-01-01

This paper improves the treatment of equality in guarded dependent type theory (GDTT), by combining it with cubical type theory (CTT). GDTT is an extensional type theory with guarded recursive types, which are useful for building models of program logics, and for programming and reasoning...... with coinductive types. We wish to implement GDTT with decidable type-checking, while still supporting non-trivial equality proofs that reason about the extensions of guarded recursive constructions. CTT is a variation of Martin-L\\"of type theory in which the identity type is replaced by abstract paths between...... terms. CTT provides a computational interpretation of functional extensionality, is conjectured to have decidable type checking, and has an implemented type-checker. Our new type theory, called guarded cubical type theory, provides a computational interpretation of extensionality for guarded recursive...

Guarded Cubical Type Theory

DEFF Research Database (Denmark)

Birkedal, Lars; Bizjak, Aleš; Clouston, Ranald

2016-01-01

This paper improves the treatment of equality in guarded dependent type theory (GDTT), by combining it with cubical type theory (CTT). GDTT is an extensional type theory with guarded recursive types, which are useful for building models of program logics, and for programming and reasoning...... with coinductive types. We wish to implement GDTT with decidable type checking, while still supporting non-trivial equality proofs that reason about the extensions of guarded recursive constructions. CTT is a variation of Martin-L\\"of type theory in which the identity type is replaced by abstract paths between...... terms. CTT provides a computational interpretation of functional extensionality, enjoys canonicity for the natural numbers type, and is conjectured to support decidable type-checking. Our new type theory, guarded cubical type theory (GCTT), provides a computational interpretation of extensionality...

Valence electron structure analysis of the cubic silicide intermetallics in rapidly solidified Al-Fe-V-Si alloy

International Nuclear Information System (INIS)

Wang, J.Q.; Qian, C.F.; Zhang, B.J.; Tseng, M.K.; Xiong, S.W.

1996-01-01

The application of rapid solidification for the development of elevated temperature aluminum alloys has resulted in the emergence of several alloys based on the Al-Fe alloy system. Of particular interest are Al-Fe-V-Si alloys which have excellent room temperature and high temperature mechanical properties. In a pioneering study, Skinner et al. showed the stabilization of the cubic phase in ternary Al-Fe-Si alloy by the addition of a quaternary element, vanadium. The evolution of the microstructure in these alloys both during rapid solidification and subsequent processing is of crucial importance. Kim has demonstrated that the composition of the silicide phase in rapidly solidified Al-Fe-V-Si alloy is very close to Al 12 (Fe,V) 3 Si with the body centered cubic (bcc) structure. The structure is closely related to that of quasicrystals.In view of the structural features and the relationship between the α 12 and α 13 phases, the researching emphasis should firstly be put on the α 12 phase. In this paper the authors analyzed the α -(AlFeSi)(α 12 -type) phase from the angle of atomic valence electron structure other than the traditional methods of obtaining the diffraction spots of the phase. Several pieces of information were obtained about the hybrid levels and bond natures of every kind of atom in the α -(AlFeSi) phase. Finally the authors explained the phenomenon which V atom can substitute for Fe atom in the α 12 phase and improve the thermal stability of the phase in Al-Fe-V-Si alloy

Investigation of phase stability in the scandia-zirconia

International Nuclear Information System (INIS)

Grosso, Robson Lopes

2016-01-01

In this work, the phase stability of scandia-zirconia (ScSZ) system was investigated by the thermodynamic study of nanoparticles, within the range of 0 to 20 mol% Sc 2 O 3 , and by codoping of ZrO 2 -10 mol% Sc 2 O 3 (10ScSZ) with Dy 2 O 3 and Nb 2 O 5 . The phase stability of ScSZ was evaluated based on thermodynamic data collected by water adsorption microcalorimetry and high temperature oxide melt solution. Nanostructured zirconia-scandia solid solutions were synthesized by coprecipitation method. Thermodynamic data were determined for ScSZ polymorph (monoclinic, tetragonal, cubic, rhombohedral β and γ) found by X-ray diffraction. This systemic work resulted in an unprecedented phase diagram at the nanoscale of particle size-composition. The effects of additives on 10ScSZ were investigated aiming to stabilize the cubic (c) structure at room temperature and to suppress the characteristic cubic-rhombohedral β phase transformation. Compositions were prepared by coprecipitation and solid state reaction. Materials were sintered by conventional and spark plasma sintering. Full stabilization of the cubic phase was attained by 1 mol% Dy 2 O 3 and 0.5 mol% Nb 2 O 5 additions. The smallest Nb 2 O 5 content required for cubic phase stabilization was attributed to liquid phase formation during sintering and to small ionic radius of Nb 5+ . Results of high temperature X-ray diffraction and thermal analysis show suppression of the c-β transformation. Samples containing 0.5 mol% Nb 2 O 5 show total ionic conductivity similar to 10ScSZ without additives within a broad temperature range with high stability during 170 h at 600 °C. (author)

Revealing the hidden structural phases of FeRh

Science.gov (United States)

Kim, Jinwoong; Ramesh, R.; Kioussis, Nicholas

2016-11-01

Ab initio electronic structure calculations reveal that tetragonal distortion has a dramatic effect on the relative stability of the various magnetic structures (C-, A-, G-, A'-AFM, and FM) of FeRh giving rise to a wide range of novel stable/metastable structures and magnetic phase transitions between these states. We predict that the cubic G-AFM structure, which was believed thus far to be the ground state, is metastable and that the tetragonally expanded G-AFM is the stable structure. The low energy barrier separating these states suggests phase coexistence at room temperature. We propose an A'-AFM phase to be the global ground state among all magnetic phases which arises from the strain-induced tuning of the exchange interactions. The results elucidate the underlying mechanism for the recent experimental findings of electric-field control of magnetic phase transition driven via tetragonal strain. The magnetic phase transitions open interesting prospects for exploiting strain engineering for the next-generation memory devices.

Criticality of the bond-diluted Ising ferromagnet in a semi-infinite simple cubic lattice

International Nuclear Information System (INIS)

Silva, L.R. da; Tsallis, C.; Sarmento, E.F.

1987-01-01

We study the phase diagram and universality classes of the quenched bond-diluted spin 1/2 Ising ferromagnetic in a semi-infinite simple cubic lattice with a (0,0,1) free surface. We observe that surface ferromagnetism persists below the d=2 percolation threshold p c 2D = 1/2, in fact down to pc∼0,42. (M.W.O.) [pt

Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

KAUST Repository

Fan, Zhanxi

2015-03-13

Conventionally, the phase transformation of inorganic nanocrystals is realized under extreme conditions (for example, high temperature or high pressure). Here we report the complete phase transformation of Au square sheets (AuSSs) from hexagonal close-packed (hcp) to face-centered cubic (fcc) structures at ambient conditions via surface ligand exchange, resulting in the formation of (100)f-oriented fcc AuSSs. Importantly, the phase transformation can also be realized through the coating of a thin metal film (for example, Ag) on hcp AuSSs. Depending on the surfactants used during the metal coating process, two transformation pathways are observed, leading to the formation of (100)f-oriented fcc Au@Ag core-shell square sheets and (110)h/(101)f-oriented hcp/fcc mixed Au@Ag nanosheets. Furthermore, monochromated electron energy loss spectroscopy reveals the strong surface plasmon resonance absorption of fcc AuSS and Au@Ag square sheet in the infrared region. Our findings may offer a new route for the crystal-phase and shape-controlled synthesis of inorganic nanocrystals. © 2015 Macmillan Publishers Limited. All rights reserved.

Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

KAUST Repository

Fan, Zhanxi; Huang, Xiao; Han, Yu; Bosman, Michel; Wang, Qingxiao; Zhu, Yihan; Liu, Qing; Li, Bing; Zeng, Zhiyuan; Wu, Jumiati; Shi, Wenxiong; Li, Shuzhou; Gan, Chee Lip; Zhang, Hua

2015-01-01

Conventionally, the phase transformation of inorganic nanocrystals is realized under extreme conditions (for example, high temperature or high pressure). Here we report the complete phase transformation of Au square sheets (AuSSs) from hexagonal close-packed (hcp) to face-centered cubic (fcc) structures at ambient conditions via surface ligand exchange, resulting in the formation of (100)f-oriented fcc AuSSs. Importantly, the phase transformation can also be realized through the coating of a thin metal film (for example, Ag) on hcp AuSSs. Depending on the surfactants used during the metal coating process, two transformation pathways are observed, leading to the formation of (100)f-oriented fcc Au@Ag core-shell square sheets and (110)h/(101)f-oriented hcp/fcc mixed Au@Ag nanosheets. Furthermore, monochromated electron energy loss spectroscopy reveals the strong surface plasmon resonance absorption of fcc AuSS and Au@Ag square sheet in the infrared region. Our findings may offer a new route for the crystal-phase and shape-controlled synthesis of inorganic nanocrystals. © 2015 Macmillan Publishers Limited. All rights reserved.

Randomized Block Cubic Newton Method

KAUST Repository

Doikov, Nikita; Richtarik, Peter

2018-01-01

We study the problem of minimizing the sum of three convex functions: a differentiable, twice-differentiable and a non-smooth term in a high dimensional setting. To this effect we propose and analyze a randomized block cubic Newton (RBCN) method, which in each iteration builds a model of the objective function formed as the sum of the natural models of its three components: a linear model with a quadratic regularizer for the differentiable term, a quadratic model with a cubic regularizer for the twice differentiable term, and perfect (proximal) model for the nonsmooth term. Our method in each iteration minimizes the model over a random subset of blocks of the search variable. RBCN is the first algorithm with these properties, generalizing several existing methods, matching the best known bounds in all special cases. We establish ${\\cal O}(1/\\epsilon)$, ${\\cal O}(1/\\sqrt{\\epsilon})$ and ${\\cal O}(\\log (1/\\epsilon))$ rates under different assumptions on the component functions. Lastly, we show numerically that our method outperforms the state-of-the-art on a variety of machine learning problems, including cubically regularized least-squares, logistic regression with constraints, and Poisson regression.

Randomized Block Cubic Newton Method

KAUST Repository

Doikov, Nikita

2018-02-12

We study the problem of minimizing the sum of three convex functions: a differentiable, twice-differentiable and a non-smooth term in a high dimensional setting. To this effect we propose and analyze a randomized block cubic Newton (RBCN) method, which in each iteration builds a model of the objective function formed as the sum of the natural models of its three components: a linear model with a quadratic regularizer for the differentiable term, a quadratic model with a cubic regularizer for the twice differentiable term, and perfect (proximal) model for the nonsmooth term. Our method in each iteration minimizes the model over a random subset of blocks of the search variable. RBCN is the first algorithm with these properties, generalizing several existing methods, matching the best known bounds in all special cases. We establish ${\\\\cal O}(1/\\\\epsilon)$, ${\\\\cal O}(1/\\\\sqrt{\\\\epsilon})$ and ${\\\\cal O}(\\\\log (1/\\\\epsilon))$ rates under different assumptions on the component functions. Lastly, we show numerically that our method outperforms the state-of-the-art on a variety of machine learning problems, including cubically regularized least-squares, logistic regression with constraints, and Poisson regression.

Curvelet-domain multiple matching method combined with cubic B-spline function

Science.gov (United States)

Wang, Tong; Wang, Deli; Tian, Mi; Hu, Bin; Liu, Chengming

2018-05-01

Since the large amount of surface-related multiple existed in the marine data would influence the results of data processing and interpretation seriously, many researchers had attempted to develop effective methods to remove them. The most successful surface-related multiple elimination method was proposed based on data-driven theory. However, the elimination effect was unsatisfactory due to the existence of amplitude and phase errors. Although the subsequent curvelet-domain multiple-primary separation method achieved better results, poor computational efficiency prevented its application. In this paper, we adopt the cubic B-spline function to improve the traditional curvelet multiple matching method. First, select a little number of unknowns as the basis points of the matching coefficient; second, apply the cubic B-spline function on these basis points to reconstruct the matching array; third, build constraint solving equation based on the relationships of predicted multiple, matching coefficients, and actual data; finally, use the BFGS algorithm to iterate and realize the fast-solving sparse constraint of multiple matching algorithm. Moreover, the soft-threshold method is used to make the method perform better. With the cubic B-spline function, the differences between predicted multiple and original data diminish, which results in less processing time to obtain optimal solutions and fewer iterative loops in the solving procedure based on the L1 norm constraint. The applications to synthetic and field-derived data both validate the practicability and validity of the method.

Phase control of Mn-based spinel films via pulsed laser deposition

International Nuclear Information System (INIS)

Feng, Zhenxing; Chen, Xiao; Fister, Timothy T.; Bedzyk, Michael J.; Fenter, Paul

2016-01-01

Phase transformations in battery cathode materials during electrochemical-insertion reactions lead to capacity fading and low cycle life. One solution is to keep the same phase of cathode materials during cation insertion-extraction processes. Here, we demonstrate a novel strategy to control the phase and composition of Mn-based spinel oxides for magnesium-ion battery applications through the growth of thin films on lattice-matched substrates using pulsed laser deposition. Materials at two extreme conditions are considered: fully discharged cathode MgMn_2O_4 and fully charged cathode Mn_2O_4. The tetragonal MgMn_2O_4 (MMO) phase is obtained on MgAl_2O_4 substrates, while the cubic MMO phase is obtained on MgO substrates. Similarly, growth of the empty Mn_2O_4 spinel in the cubic phase is obtained on an MgO substrate. These results demonstrate the ability to control separately the phase of spinel thin films (e.g., tetragonal vs. cubic MMO) at nominally fixed composition, and to maintain a fixed (cubic) phase while varying its composition (MgxMn_2O_4, for x = 0, 1). As a result, this capability provides a novel route to gain insights into the operation of battery electrodes for energy storage applications.

Neutrosophic Cubic MCGDM Method Based on Similarity Measure

Directory of Open Access Journals (Sweden)

Surapati Pramanik

2017-06-01

Full Text Available The notion of neutrosophic cubic set is originated from the hybridization of the concept of neutrosophic set and interval valued neutrosophic set. We define similarity measure for neutrosophic cubic sets and prove some of its basic properties.

Cubical version of combinatorial differential forms

DEFF Research Database (Denmark)

Kock, Anders

2010-01-01

The theory of combinatorial differential forms is usually presented in simplicial terms. We present here a cubical version; it depends on the possibility of forming affine combinations of mutual neighbour points in a manifold, in the context of synthetic differential geometry.......The theory of combinatorial differential forms is usually presented in simplicial terms. We present here a cubical version; it depends on the possibility of forming affine combinations of mutual neighbour points in a manifold, in the context of synthetic differential geometry....

Phase transition and mechanical properties of tungsten nanomaterials from molecular dynamic simulation

Energy Technology Data Exchange (ETDEWEB)

Chen, L.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn [Central South University, State Key Laboratory of Powder Metallurgy (China)

2017-03-15

Molecular dynamic simulation is used to systematically find out the effects of the size and shape of nanoparticles on phase transition and mechanical properties of W nanomaterials. It is revealed that the body-centered cubic (BCC) to face-centered cubic (FCC) phase transition could only happen in cubic nanoparticles of W, instead of the shapes of sphere, octahedron, and rhombic dodecahedron, and that the critical number to trigger the phase transition is 5374 atoms. Simulation also shows that the FCC nanocrystalline W should be prevented due to its much lower tensile strength than its BCC counterpart and that the octahedral and rhombic dodecahedral nanoparticles of W, rather than the cubic nanoparticles, should be preferred in terms of phase transition and mechanical properties. The derived results are discussed extensively through comparing with available observations in the literature to provide a deep understanding of W nanomaterials.

Phase transformations im smart materials

International Nuclear Information System (INIS)

Newnham, R.E.

1998-01-01

One of the qualities that distinguishes living systems from inanimate matter is the ability to adapt to changes in the environment. Smart materials have the ability to perform both sensing and actuating functions and are, therefore, capable of imitating this rudimentary aspect of life. Four of the most widely used smart materials are piezoelectric Pb(Zr, Ti)O 3 , electrostrictive Pb(Mg, Nb)O 3 , magnetostrictive (Tb, Dy)Fe 2 and the shape-memory alloy NiTi. All four are ferroic with active domain walls and two phase transformations, which help to tune the properties of these actuator materials. Pb(Zr, Ti)O 3 is a ferroelectric ceramic which is cubic at high temperature and becomes ferroelectric on cooling through the Curie temperature. At room temperature, it is poised on a rhombohedral-tetragonal phase boundary which enhances the piezoelectric coefficients. Terfenol, (Tb, Dy)Fe 2 , is also cubic at high temperature and then becomes magnetic on cooling through its Curie temperature. At room temperature, it too is poised on a rhombohedral-tetragonal transition which enhances its magnetostriction coefficients. Pb(Mg, Nb)O 3 and nitinol (NiTi) are also cubic at high temperatures and on annealing transform to a partially ordered state. On further cooling, Pb(Mg, Nb)O 3 passes through a diffuse phase transformation at room temperature where it exhibits very large dielectric and electrostrictive coefficients. Just below room temperature, it transforms to a ferroelectric rhombohedral phase. The partially ordered shape-memory alloy NiTi undergoes an austenitic (cubic) to martensitic (mono-clinic) phase change just above room temperature. It is easily deformed in the martensitic state but recovers its original shape when reheated to austenite

P-union and P-intersection of neutrosophic cubic sets

OpenAIRE

Florentin Smarandache; Chang Su Kim

2015-01-01

Conditions for the P-intersection and P-intersection of falsity-external (resp. indeterminacy-external and truth-external) neutrosophic cubic sets to be an falsity-external (resp. indeterminacy-external and truth- external) neutrosophic cubic set are provided. Conditions for the P-union and the P-intersection of two truth-external (resp. indeterminacy-external and falsity-external) neutrosophic cubic sets to be a truth-internal (resp. indeterminacy-internal and falsity-internal) neutrosoph...

Phorbol-ester-induced down-regulation of protein kinase C in mouse pancreatic islets. Potentiation of phase 1 and inhibition of phase 2 of glucose-induced insulin secretion

DEFF Research Database (Denmark)

Thams, P; Capito, K; Hedeskov, C J

1990-01-01

and potentiated phase 1 of glucose-induced secretion. Furthermore, perifusion of islets in the presence of staurosporine (1 microM), an inhibitor of protein kinase C, potentiated phase 1 and inhibited phase 2 of glucose-induced secretion. In addition, down-regulation of protein kinase C potentiated phase 1...

Strain-induced phase transformation at the surface of an AISI-304 stainless steel irradiated to 4.4 dpa and deformed to 0.8% strain

Energy Technology Data Exchange (ETDEWEB)

Gussev, M.N., E-mail: gussevmn@ornl.gov; Field, K.G.; Busby, J.T.

2014-03-15

Surface relief due to localized deformation in a 4.4-dpa neutron-irradiated AISI 304 stainless steel was investigated using scanning electron microscopy coupled with electron backscattering diffraction and scanning transmission electron microscopy. It was found a body-centered-cubic (BCC) phase (deformation-induced martensite) had formed at the surface of the deformed specimen along the steps generated from dislocation channels. Martensitic hill-like formations with widths of ∼1 μm and depths of several microns were observed at channels with heights greater than ∼150 nm above the original surface. Martensite at dislocation channels was observed in grains along the [0 0 1]–[1 1 1] orientation but not in those along the [1 0 1] orientation.

Strain-induced phase transformation at the surface of an AISI-304 stainless steel irradiated to 4.4 dpa and deformed to 0.8% strain

International Nuclear Information System (INIS)

Gussev, M.N.; Field, K.G.; Busby, J.T.

2014-01-01

Surface relief due to localized deformation in a 4.4-dpa neutron-irradiated AISI 304 stainless steel was investigated using scanning electron microscopy coupled with electron backscattering diffraction and scanning transmission electron microscopy. It was found a body-centered-cubic (BCC) phase (deformation-induced martensite) had formed at the surface of the deformed specimen along the steps generated from dislocation channels. Martensitic hill-like formations with widths of ∼1 μm and depths of several microns were observed at channels with heights greater than ∼150 nm above the original surface. Martensite at dislocation channels was observed in grains along the [0 0 1]–[1 1 1] orientation but not in those along the [1 0 1] orientation

Intermetallic phases in the iron-rich region of the Zr-Fe phase diagram

International Nuclear Information System (INIS)

Granovsky, M.S.; Arias, D.

1996-01-01

Intermetallic phases in the Fe-rich region of the Zr-Fe system are studied by X-ray diffraction and optical and electron microscopy. The chemical composition of each phase has been quantitatively measured in a electron microprobe. The stable phases found in this region are ZrFe 2 , Zr 6 Fe 23 and (αFe). ZrFe 2 is identified as a cubic Laves type phase (C15) and the ZrFe 2 /ZrFe 2 +Zr 6 Fe 23 boundary composition is 73±1 at.% Fe. Zr 6 Fe 23 is a cubic phase of the Th 6 Mn 23 type and its composition is 80.0±1.5 at.% Fe. The eutectic L↔Zr 6 Fe 23 +τ-Fe transformation temperature and composition are 1325 C and 91±1 at.% Fe, respectively. The solubility of Zr in τ-Fe at 1012 C is 500±50 appm and 1000±100 appm close to the eutectic temperature. (orig.)

Heat capacities, third-law entropies and thermodynamic functions of the negative thermal expansion materials, cubic α-ZrW2O8 and cubic ZrMo2O8, from T=(0 to 400) K

International Nuclear Information System (INIS)

Stevens, Rebecca; Linford, Jessica; Woodfield, Brian F.; Boerio-Goates, Juliana.; Lind, Cora; Wilkinson, Angus P.; Kowach, Glen

2003-01-01

The molar heat capacities of crystalline cubic α-ZrW 2 O 8 and cubic ZrMo 2 O 8 have been measured at temperatures from (0.6 to 400) K. At T=298.15 K, the standard molar heat capacities are (207.01±0.21) J·K -1 ·mol -1 for the tungstate and (210.06±0.42) J·K -1 ·mol -1 for the molybdate. Thermodynamic functions have been generated from smoothed fits of the experimental results. The standard molar entropies for the tungstate and molybdate are (257.96±0.50) J·K -1 ·mol -1 and (254.3±1) J·K -1 ·mol -1 , respectively. The uncertainty of the entropy of the cubic ZrMo 2 O 8 is larger due to the presence of small chemical and phase impurities whose effects cannot be corrected for at this time. The heat capacities of the negative thermal expansion materials have been compared to the weighted sums of their constituent binary oxides. Both negative thermal expansion materials have heat capacities which are significantly greater than the sum of the binary oxides over the entire temperature region

Bifurcation of limit cycles for cubic reversible systems

Directory of Open Access Journals (Sweden)

Yi Shao

2014-04-01

Full Text Available This article is concerned with the bifurcation of limit cycles of a class of cubic reversible system having a center at the origin. We prove that this system has at least four limit cycles produced by the period annulus around the center under cubic perturbations

Vapor-Liquid Equilibria of Systems Containing Acetic Acid and Gaseous Components. Measurements and Calculations by a Cubic Equiation of State

DEFF Research Database (Denmark)

Jonasson, Ari Jonas; Persson, Ole Hilding; Rasmussen, Peter

1998-01-01

Isothermal pressure-composition VLE data have been measured for four systems containing acetic acid and a gaseous component. The gaseous components are carbon monoxide, carbon dioxide, hydrogen and methane. The measurements were made in a static cell and the compositions of the gas and the liquid...... phases were measured by a gas chromatograph.A new model (ACE, Association + Cubic Equation of state) was developed. It is based on a cubic equation of state and a model for the dimerization of acetic acid. It was applied to correlate the experimental VLE data with good results....

Phase transformations in neutron-irradiated Zircaloys

International Nuclear Information System (INIS)

Chung, H.M.

1986-04-01

Microstructural evolution in Zircaloy-2 and -4 spent-fuel cladding specimens after ∼3 years of irradiation in commercial power reactors has been investigated by TEM and HVEM. Two kinds of precipitates induced by the fast-neutron irradiation in the reactors have been identified, i.e., Zr 3 O and cubic-ZrO 2 particles approximately 2 to 10 nm in size. By means of a weak-beam dark-field ''2-1/2D-microscopy'' technique, the bulk nature of the precipitates and the surficial nature of artifact oxide and hydride phases could be discerned. The Zr(Fe/sub x/,Cr/sub 1-x/) 2 and Zr 2 (Fe/sub x/,Ni/sub 1-x/) intermetallic precipitates normally present in the as-fabricated material virtually dissolved in the spent-fuel cladding specimens after a fast-neutron fluence of ∼4 x 10 21 ncm -2 in the power reactors. The observed radiation-induced phase transformations are compared with predictions based on the currently available understanding of the alloy characteristics. 29 refs

Fermion-induced quantum critical points

OpenAIRE

Li, Zi-Xiang; Jiang, Yi-Fan; Jian, Shao-Kai; Yao, Hong

2017-01-01

A unified theory of quantum critical points beyond the conventional Landau?Ginzburg?Wilson paradigm remains unknown. According to Landau cubic criterion, phase transitions should be first-order when cubic terms of order parameters are allowed by symmetry in the Landau?Ginzburg free energy. Here, from renormalization group analysis, we show that second-order quantum phase transitions can occur at such putatively first-order transitions in interacting two-dimensional Dirac semimetals. As such t...

First-principles determination of band-to-band electronic transition energies in cubic and hexagonal AlGaInN alloys

Directory of Open Access Journals (Sweden)

F. L. Freitas

2016-08-01

Full Text Available We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal AlxGayIn1–x–yN semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.

First-principles determination of band-to-band electronic transition energies in cubic and hexagonal AlGaInN alloys

Energy Technology Data Exchange (ETDEWEB)

Freitas, F. L., E-mail: felipelopesfreitas@gmail.com; Marques, M.; Teles, L. K. [Grupo de Materiais Semicondutores e Nanotecnologia, Instituto Tecnológico de Aeronáutica, 12228-900 São José dos Campos, SP (Brazil)

2016-08-15

We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal Al{sub x}Ga{sub y}In{sub 1–x–y}N semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.

Cubic interactions of Maxwell-like higher spins

Energy Technology Data Exchange (ETDEWEB)

Francia, Dario [Scuola Normale Superiore and INFN,Piazza dei Cavalieri, 7 I-56126 Pisa (Italy); Monaco, Gabriele Lo [Dipartimento di Fisica, Università di Pisa,Piazza Fibonacci, 3, I-56126, Pisa (Italy); Dipartimento di Fisica, Università di Milano-Bicocca,Piazza della Scienza 3, I-20126 Milano (Italy); Mkrtchyan, Karapet [Max Planck Institut für Gravitationsphysik,Am Mühlenberg 1, Potsdam 14476 (Germany)

2017-04-12

We study the cubic vertices for Maxwell-like higher-spins in flat and (A)dS background spaces of any dimension. Reducibility of their free spectra implies that a single cubic vertex involving any three fields subsumes a number of couplings among different particles of various spins. The resulting vertices do not involve traces of the fields and in this sense are simpler than their Fronsdal counterparts. We propose an extension of both the free theory and of its cubic deformation to a more general class of partially reducible systems, that one can obtain from the original theory upon imposing trace constraints of various orders. The key to our results is a version of the Noether procedure allowing to systematically account for the deformations of the transversality conditions to be imposed on the gauge parameters at the free level.

An Abel type cubic system

Directory of Open Access Journals (Sweden)

Gary R. Nicklason

2015-07-01

Full Text Available We consider center conditions for plane polynomial systems of Abel type consisting of a linear center perturbed by the sum of 2 homogeneous polynomials of degrees n and 2n-1 where $n \\ge 2$. Using properties of Abel equations we obtain two general systems valid for arbitrary values on n. For the cubic n=2 systems we find several sets of new center conditions, some of which show that the results in a paper by Hill, Lloyd and Pearson which were conjectured to be complete are in fact not complete. We also present a particular system which appears to be a counterexample to a conjecture by Zoladek et al. regarding rational reversibility in cubic polynomial systems.

Cubication of conservative nonlinear oscillators

International Nuclear Information System (INIS)

Belendez, Augusto; Alvarez, Mariela L; Fernandez, Elena; Pascual, Inmaculada

2009-01-01

A cubication procedure of the nonlinear differential equation for conservative nonlinear oscillators is analysed and discussed. This scheme is based on the Chebyshev series expansion of the restoring force, and this allows us to approximate the original nonlinear differential equation by a Duffing equation in which the coefficients for the linear and cubic terms depend on the initial amplitude, A, while in a Taylor expansion of the restoring force these coefficients are independent of A. The replacement of the original nonlinear equation by an approximate Duffing equation allows us to obtain an approximate frequency-amplitude relation as a function of the complete elliptic integral of the first kind. Some conservative nonlinear oscillators are analysed to illustrate the usefulness and effectiveness of this scheme.

First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5

Science.gov (United States)

Caravati, S.; Colleoni, D.; Mazzarello, R.; Kühne, T. D.; Krack, M.; Bernasconi, M.; Parrinello, M.

2011-07-01

We investigated the structural, electronic and vibrational properties of amorphous and cubic Ge2Sb2Te5 doped with N at 4.2 at.% by means of large scale ab initio simulations. Nitrogen can be incorporated in molecular form in both the crystalline and amorphous phases at a moderate energy cost. In contrast, insertion of N in the atomic form is very energetically costly in the crystalline phase, though it is still possible in the amorphous phase. These results support the suggestion that N segregates at the grain boundaries during the crystallization of the amorphous phase, resulting in a reduction in size of the crystalline grains and an increased crystallization temperature.

Phase mapping of aging process in InN nanostructures: oxygen incorporation and the role of the zinc blende phase

International Nuclear Information System (INIS)

Gonzalez, D; Lozano, J G; Herrera, M; Morales, F M; GarcIa, R; Ruffenach, S; Briot, O

2010-01-01

Uncapped InN nanostructures undergo a deleterious natural aging process at ambient conditions by oxygen incorporation. The phases involved in this process and their localization is mapped by transmission electron microscopy (TEM)-related techniques. The parent wurtzite InN (InN-w) phase disappears from the surface and gradually forms a highly textured cubic layer that completely wraps up a InN-w nucleus which still remains from the original single-crystalline quantum dots. The good reticular relationships between the different crystals generate low misfit strains and explain the apparent easiness for phase transformations at room temperature and pressure conditions, but also disable the classical methods to identify phases and grains from TEM images. The application of the geometrical phase algorithm in order to form numerical moire mappings and RGB multilayered image reconstructions allows us to discern among the different phases and grains formed inside these nanostructures. Samples aged for shorter times reveal the presence of metastable InN:O zinc blende (zb) volumes, which act as the intermediate phase between the initial InN-w and the most stable cubic In 2 O 3 end phase. These cubic phases are highly twinned with a proportion of 50:50 between both orientations. We suggest that the existence of the intermediate InN:O-zb phase should be seriously considered to understand the reason for the widely scattered reported fundamental properties of thought to be InN-w, as its bandgap or superconductivity.

Nature of phase transitions in crystalline and amorphous GeTe-Sb2Te3 phase change materials.

Science.gov (United States)

Kalkan, B; Sen, S; Clark, S M

2011-09-28

The thermodynamic nature of phase stabilities and transformations are investigated in crystalline and amorphous Ge(1)Sb(2)Te(4) (GST124) phase change materials as a function of pressure and temperature using high-resolution synchrotron x-ray diffraction in a diamond anvil cell. The phase transformation sequences upon compression, for cubic and hexagonal GST124 phases are found to be: cubic → amorphous → orthorhombic → bcc and hexagonal → orthorhombic → bcc. The Clapeyron slopes for melting of the hexagonal and bcc phases are negative and positive, respectively, resulting in a pressure dependent minimum in the liquidus. When taken together, the phase equilibria relations are consistent with the presence of polyamorphism in this system with the as-deposited amorphous GST phase being the low entropy low-density amorphous phase and the laser melt-quenched and high-pressure amorphized GST being the high entropy high-density amorphous phase. The metastable phase boundary between these two polyamorphic phases is expected to have a negative Clapeyron slope. © 2011 American Institute of Physics

Cubic to hexagonal phase transition induced by electric field

Czech Academy of Sciences Publication Activity Database

Giacomelli, F. C.; Silveira, N.; Nallet, F.; Černoch, Peter; Steinhart, Miloš; Štěpánek, Petr

2010-01-01

Roč. 43, č. 9 (2010), s. 4261-4267 ISSN 0024-9297 R&D Projects: GA ČR GAP208/10/1600 Institutional research plan: CEZ:AV0Z40500505 Keywords : order to order transition (OOT) * electric field * block copolymers Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.838, year: 2010

Nonlinear dynamics of quadratically cubic systems

International Nuclear Information System (INIS)

Rudenko, O V

2013-01-01

We propose a modified form of the well-known nonlinear dynamic equations with quadratic relations used to model a cubic nonlinearity. We show that such quadratically cubic equations sometimes allow exact solutions and sometimes make the original problem easier to analyze qualitatively. Occasionally, exact solutions provide a useful tool for studying new phenomena. Examples considered include nonlinear ordinary differential equations and Hopf, Burgers, Korteweg–de Vries, and nonlinear Schrödinger partial differential equations. Some problems are solved exactly in the space–time and spectral representations. Unsolved problems potentially solvable by the proposed approach are listed. (methodological notes)

l-Serine Enhances Light-Induced Circadian Phase Resetting in Mice and Humans.

Science.gov (United States)

Yasuo, Shinobu; Iwamoto, Ayaka; Lee, Sang-Il; Ochiai, Shotaro; Hitachi, Rina; Shibata, Satomi; Uotsu, Nobuo; Tarumizu, Chie; Matsuoka, Sayuri; Furuse, Mitsuhiro; Higuchi, Shigekazu

2017-12-01

Background: The circadian clock is modulated by the timing of ingestion or food composition, but the effects of specific nutrients are poorly understood. Objective: We aimed to identify the amino acids that modulate the circadian clock and reset the light-induced circadian phase in mice and humans. Methods: Male CBA/N mice were orally administered 1 of 20 l-amino acids, and the circadian and light-induced phase shifts of wheel-running activity were analyzed. Antagonists of several neurotransmitter pathways were injected before l-serine administration, and light-induced phase shifts were analyzed. In addition, the effect of l-serine on the light-induced phase advance was investigated in healthy male students (mean ± SD age 22.2 ± 1.8 y) by using dim-light melatonin onset (DLMO) determined by saliva samples as an index of the circadian phase. Results: l-Serine administration enhanced light-induced phase shifts in mice (1.86-fold; P light-dark cycle by 6 h, l-serine administration slightly accelerated re-entrainment to the shifted cycle. In humans, l-serine ingestion before bedtime induced significantly larger phase advances of DLMO after bright-light exposure during the morning (means ± SEMs-l-serine: 25.9 ± 6.6 min; placebo: 12.1 ± 7.0 min; P light-induced phase resetting in mice and humans, and it may be useful for treating circadian disturbances. © 2017 American Society for Nutrition.

The effect of relativity on stability of Copernicium phases, their electronic structure and mechanical properties

Science.gov (United States)

Čenčariková, Hana; Legut, Dominik

2018-05-01

The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term, mass-velocity, and spin-orbit interaction with the single electron framework of the density functional theory while treating the exchange and correlation effects using local density approximations. It is found that the spin-orbit coupling is the key component to stabilize the body-centered cubic (bcc) structure over the hexagonal closed packed (hcp) structure, which is in accord with Sol. Stat. Comm. 152 (2012) 530, but in contrast to Atta-Fynn and Ray (2015) [11], Gaston et al. (2007) [10], Papaconstantopoulos (2015) [9]. It seems that the main role here is the correct description of the semi-core relativistic 6p1/2 orbitals. The all other investigated structures, i.e. face-centered cubic (fcc) , simple cubic (sc) as well as rhombohedral (rh) structures are higher in energy. The criteria of mechanical stability were investigated based on the calculated elastic constants, identifying the phase instability of fcc and rh structures, but surprisingly confirm the stability of the energetically higher sc structure. In addition, the pressure-induced structural transition between two stable sc and bcc phases has been detected. The ground-state bcc structure exhibits the highest elastic anisotropy from single elements of the Periodic table. At last, we support the experimental findings that Copernicium is a metal.

Polarization contrast linear spectroscopies for cubic semiconductors under stress: macro- and micro-reflectance difference spectroscopies

Energy Technology Data Exchange (ETDEWEB)

Lastras-Martinez, L.F.; Balderas-Navarro, R.E.; Castro-Garcia, R.; Herrera-Jasso, R.; Lastras-Martinez, A. [Instituto de Investigacion en Comunicacion Optica, Universidad Autonoma de San Luis Potosi, Alvaro Obregon 64, 78000 San Luis Potosi, S.L.P. (Mexico); Chavira-Rodriguez, M. [Departamento de Fisico Matematicas, Universidad Autonoma de San Luis Potosi, Alvaro Obregon 64, 78000 San Luis Potosi, S.L.P. (Mexico)

2011-01-15

The technique to measure optical anisotropies (OA) in cubic semiconductors is termed either reflectance difference spectroscopy (RDS) or reflectance anisotropy spectroscopy (RAS). In this paper we report on the application of RDS/RAS to a number of cubic semiconductors. We discuss RD spectra of GaAs, Si, CdTe, GaP, InP and GaSb (001) surfaces, induced by an uniaxial stress applied along [110] crystal directions. We show that all RD spectra can be explained in terms of a phenomenological model based on a perturbative Hamiltonian. We further report on measurements of spatial-resolved RDS measurements of GaAs employing a newly developed micro-RD spectrometer with a spatial resolution of 5 {mu}m. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

First-principles comparison of the cubic and tetragonal phases of Mo3Sb7

KAUST Repository

Nazir, Safdar; Auluck, Sushil V.; Pulikkotil, Jiji Thomas Joseph; Singh, Nirpendra; Schwingenschlö gl, Udo

2011-01-01

Using ab initio density functional based methods, we study the normal metal state properties of the ∼3 K Mo3Sb7 superconductor, in its high temperature cubic and low temperature tetragonal structures. Although the density of states at the Fermi energy is reasonably high in both structures, our calculations unequivocally show that there exists no long range magnetic ordering in this system. We also address the optical properties of the compound. The magnetism in Mo3Sb7 is studied by fixed spin moment calculations, which yield a shallow non-magnetic minimum, thus inferring propensity to a magnetic instability. © 2011 Elsevier B.V. All rights reserved.

First-principles comparison of the cubic and tetragonal phases of Mo3Sb7

KAUST Repository

Nazir, Safdar

2011-03-01

Using ab initio density functional based methods, we study the normal metal state properties of the ∼3 K Mo3Sb7 superconductor, in its high temperature cubic and low temperature tetragonal structures. Although the density of states at the Fermi energy is reasonably high in both structures, our calculations unequivocally show that there exists no long range magnetic ordering in this system. We also address the optical properties of the compound. The magnetism in Mo3Sb7 is studied by fixed spin moment calculations, which yield a shallow non-magnetic minimum, thus inferring propensity to a magnetic instability. © 2011 Elsevier B.V. All rights reserved.

Complex cubic metallides AM{sub ∝6} (A=Ca, Sr; M=Zn, Cd, Hg). Synthesis, crystal chemistry and chemical bonding

Energy Technology Data Exchange (ETDEWEB)

Schwarz, Michael; Wendorff, Marco; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

2017-09-01

In a systematic synthetic, crystallographic and bond theoretical study, the stability ranges as well as the distribution of the isoelectronic late d-block elements Zn, Cd and Hg (M) in the polyanions of the YCd{sub 6}-type phases (Ca/Sr)Cd{sub 6} have been investigated. Starting from Ca(Cd/Hg){sub 6}, 12-30% of the M atoms can be substituted by Zn, which gradually occupies the center of the empty cubes. In all ternary compounds, smaller/less electronegative Zn/Cd atoms occupy the disordered tetrahedra explaining the lack of the YCd{sub 6}-type for pure mercurides. Along the section SrCd{sub 6}-SrHg{sub 6}, the ordered Eu{sub 4}Cd{sub 25}-type is formed (Sr{sub 4}Cd{sub 16.1}Hg{sub 8.9}: cF1392, Fd anti 3, a=3191.93(5) pm, R1=0.0404). Besides, two new complex cubic Ca phases appear at increased Zn proportion: Ca{sub 2}Zn{sub 5.1}Cd{sub 5.8}, which exhibits a nearly complete site preference of Zn and Cd, crystallizes in the rare cubic Mg{sub 2}Zn{sub 11}-type structure (cP39-δ, Pm anti 3, a=918.1(1) pm, R1=0.0349). In the Ca-Hg system, an increased Zn proportion yielded the new compound CaZn{sub 1.31}Hg{sub 3.69} (cF480, F anti 43m, a=2145.43(9) pm, R1=0.0572), with a complex cubic structure closely related to Ba{sub 20}Hg{sub 103}. All structures, which are commonly described using nested polyhedra around high-symmetric sites, are alternatively described in accordance with the calculated electron densities and charge distribution: building blocks are face-sharing [M{sub 4}] tetrahedra (star polyhedra such as TS, IS, OS), each with a cage-critical point in its center, and [M{sub 8}] cubes (deformed TS), which are either empty, distorted or filled. The M element distribution in the anion is determined by size criteria and the difference in electronegativity, which induces a preferred formation of heteroatomic polar bonds.

On Application of Non-cubic EoS to Compositional Reservoir Simulation

DEFF Research Database (Denmark)

Yan, Wei; Michelsen, Michael Locht; Stenby, Erling Halfdan

Compositional reservoir simulation uses almost exclusively cubic equations of state (EoS) such as the SRK EoS and the PR EoS. This is in contrast with process simulation in the downstream industry where more recent and advanced thermodynamic models are quickly adopted. Many of these models are non-cubic...... EoS, such as the PC-SAFT EoS. A major reason for the use of the conventional cubic EoS in reservoir simulation is the concern over computation time. Flash computation is the most time consuming part in compositional reservoir simulation, and the extra complexity of the non-cubic EoS may significantly...... increase the time consumption. In addition to this, the non-cubic EoS also needs a C7+ characterization. The main advantage of the non-cubic EoS is that it provides for a more accurate descrition of fluid properties, and it is therefore of interest to investigate the computational aspects of using...

Purely cubic action for string field theory

Science.gov (United States)

Horowitz, G. T.; Lykken, J.; Rohm, R.; Strominger, A.

1986-01-01

It is shown that Witten's (1986) open-bosonic-string field-theory action and a closed-string analog can be written as a purely cubic interaction term. The conventional form of the action arises by expansion around particular solutions of the classical equations of motion. The explicit background dependence of the conventional action via the Becchi-Rouet-Stora-Tyutin operator is eliminated in the cubic formulation. A closed-form expression is found for the full nonlinear gauge-transformation law.

Pharmacokinetics and enhanced oral bioavailability in beagle dogs of cyclosporine A encapsulated in glyceryl monooleate/poloxamer 407 cubic nanoparticles

Directory of Open Access Journals (Sweden)

Jie Lai

2009-12-01

Full Text Available Jie Lai1,2, Yi Lu1, Zongning Yin2, Fuqiang Hu3, Wei Wu11School of Pharmacy, Fudan University, Shanghai, China, 2West China School of Pharmacy, Sichuan University, Chengdu, China, 3School of Pharmacy, Zhejiang University, Hangzhou, ChinaAbstract: Efforts to improve the oral bioavailability of cyclosporine A (CyA remains a challenge in the field of drug delivery. In this study, glyceryl monooleate (GMO/poloxamer 407 cubic nanoparticles were evaluated as potential vehicles to improve the oral bioavailability of CyA. Cubic nanoparticles were prepared via the fragmentation of a bulk GMO/poloxamer 407 cubic phase gel by sonication and homogenization. The cubic inner structure formed was verified using Cryo-TEM. The mean diameters of the nanoparticles were about 180 nm, and the entrapment efficiency of these particles for CyA was over 85%. The in vitro release of CyA from these nanoparticles was less than 5% at 12 h. The results of a pharmacokinetic study in beagle dogs showed improved absorption of CyA from cubic nanoparticles as compared to microemulsion-based Neoral®; higher Cmax (1371.18 ± 37.34 vs 969.68 ± 176.3 ng mL-1, higher AUC0–t (7757.21 ± 1093.64 vs 4739.52 ± 806.30 ng h mL-1 and AUC0–∞ (9004.77 ± 1090.38 vs 5462.31 ± 930.76 ng h mL-1. The relative oral bioavailability of CyA cubic nanoparticles calculated on the basis of AUC0–∞ was about 178% as compared to Neoral®. The enhanced bioavailability of CyA is likely due to facilitated absorption by cubic nanoparticles rather than improved release.Keywords: nanoparticles, cubosomes, cyclosporine A, glyceryl monooleate, oral drug delivery, bioavailability, beagle dogs

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.

Effect of annealing temperature on the crystalline quality and phase transformation of chemically deposited CdSe films

International Nuclear Information System (INIS)

Zapata-Torres, M.; Chale-Lara, F.; Caballero-Briones, F.; Calzadilla, O.

2005-01-01

Polycrystalline CdSe thin films were grown on glass substrates by chemical bath deposition at 50 C. The samples were annealed in air atmosphere at different temperatures and characterized by X-ray diffraction and Raman spectroscopy. It was found that the as-grown films have cubic structure. These samples maintain their cubic structure for annealing temperatures between 60 C and 300 C. For annealing temperatures higher than 300 C we obtain a mixture of cubic and hexagonal phases. The analysis made by X-ray diffraction and Raman dispersion show that the samples annealed at temperatures under the phase-transition temperature increase their crystalline quality. In order to determinate the temperature for the complete transition of the cubic phase, we used the precipitated material obtained during the grown of the CdSe films. This material was annealed on air atmosphere between 300 C and 500 C with 50 intervals. The samples were measured by X-ray diffraction. The samples maintained the cubic structure if the annealing temperature is under 300 C. For temperatures between 300 C and 450 C we found a mixture of cubic and hexagonal phase. For an annealing temperature of 500 C we obtain only the hexagonal phase. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow

Science.gov (United States)

Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.

2018-05-01

It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.

Droplet and bubble nucleation modeled by density gradient theory – cubic equation of state versus saft model

Directory of Open Access Journals (Sweden)

Hrubý Jan

2012-04-01

Full Text Available The study presents some preliminary results of the density gradient theory (GT combined with two different equations of state (EoS: the classical cubic equation by van der Waals and a recent approach based on the statistical associating fluid theory (SAFT, namely its perturbed-chain (PC modification. The results showed that the cubic EoS predicted for a given surface tension the density profile with a noticeable defect. Bulk densities predicted by the cubic EoS differed as much as by 100 % from the reference data. On the other hand, the PC-SAFT EoS provided accurate results for density profile and both bulk densities in the large range of temperatures. It has been shown that PC-SAFT is a promising tool for accurate modeling of nucleation using the GT. Besides the basic case of a planar phase interface, the spherical interface was analyzed to model a critical cluster occurring either for nucleation of droplets (condensation or bubbles (boiling, cavitation. However, the general solution for the spherical interface will require some more attention due to its numerical difficulty.

Intermetallic phases in the iron-rich region of the Zr-Fe phase diagram

Energy Technology Data Exchange (ETDEWEB)

Granovsky, M.S. [Comision Nacional de Energia Atomica, Buenos Aires (Argentina). Dept. de Materiales; Arias, D. [Comision Nacional de Energia Atomica, Buenos Aires (Argentina). Dept. de Materiales

1996-04-01

Intermetallic phases in the Fe-rich region of the Zr-Fe system are studied by X-ray diffraction and optical and electron microscopy. The chemical composition of each phase has been quantitatively measured in a electron microprobe. The stable phases found in this region are ZrFe{sub 2}, Zr{sub 6}Fe{sub 23} and ({alpha}Fe). ZrFe{sub 2} is identified as a cubic Laves type phase (C15) and the ZrFe{sub 2}/ZrFe{sub 2}+Zr{sub 6}Fe{sub 23} boundary composition is 73{+-}1 at.% Fe. Zr{sub 6}Fe{sub 23} is a cubic phase of the Th{sub 6}Mn{sub 23} type and its composition is 80.0{+-}1.5 at.% Fe. The eutectic L{r_reversible}Zr{sub 6}Fe{sub 23}+{tau}-Fe transformation temperature and composition are 1325 C and 91{+-}1 at.% Fe, respectively. The solubility of Zr in {tau}-Fe at 1012 C is 500{+-}50 appm and 1000{+-}100 appm close to the eutectic temperature. (orig.).

Effect of grinding and polishing on near-surface phase transformations in zirconia

International Nuclear Information System (INIS)

Reed, J.S.; Lejus, A.M.

1977-01-01

The transformation of near-surface material on grinding and polishing has been investigated in sintered zirconia of 1 μm grain size and 99 percent density containing 4.5 and 7.0 mole percent Y 2 O 3 . Rough wet and dry grinding transformed about 20 percent cubic phase into 18 percent tetragonal and 2 percent monoclinic in material initially 47 percent cubic and 53 percent tetragonal (4.5 mole percent Y 2 O 3 ) but no change of phase in material that was fully cubic (7.0 mole percent Y 2 O 3 ). Annealing and polishing reduced lattice strain but only polishing reduced the concentration of monoclinic and tetragonal phases. Microhardness studies indicated that lattice strain and the phase transformations increased the penetration hardness to a depth of about 4 μm

Origin and chemical composition of the amorphous material from the intergrain pores of self-assembled cubic ZnS:Mn nanocrystals

Science.gov (United States)

Stefan, Mariana; Vlaicu, Ioana Dorina; Nistor, Leona Cristina; Ghica, Daniela; Nistor, Sergiu Vasile

2017-12-01

We have shown in previous investigations that the low temperature collective magnetism observed in mesoporous cubic ZnS:Mn nanocrystalline powders prepared by colloidal synthesis, with nominal doping concentrations above 0.2 at.%, is due to the formation of Mn2+ clusters with distributed antiferromagnetic coupling localized in an amorphous phase found between the cubic ZnS:Mn nanocrystals. Here we investigate the composition, origin and thermal annealing behavior of this amorphous phase in such a mesoporous ZnS:Mn sample doped with 5 at.% Mn nominal concentration. Correlated analytical transmission electron microscopy, multifrequency electron paramagnetic resonance and Fourier transform infrared spectroscopy data show that the amorphous nanomaterial consists of unreacted precursor hydrated zinc and manganese acetates trapped inside the pores and on the surface of the cubic ZnS nanocrystals. The decomposition of the acetates under isochronal annealing up to 270 °C, where the mesoporous structure is still preserved, lead to changes in the nature and strength of the magnetic interactions between the aggregated Mn2+ ions. These results strongly suggest the possibility to modulate the magnetic properties of such transition metal ions doped II-VI mesoporous structures by varying the synthesis conditions and/or by post-synthesis thermochemical treatments.

Phases of Ca from first principles

International Nuclear Information System (INIS)

Qiu, S L; Marcus, P M

2009-01-01

Structures and properties of many of the phases of Ca under pressure are calculated from first principles by a systematic procedure that minimizes total energy E with respect to structure under the constraint of constant volume V. The minima of E are followed on successive sweeps of lattice parameters for 11 of 14 Bravais symmetries for one-atom-per-cell structures. The structures include the four orthorhombic phases. Also included are the hexagonal close-packed and cubic diamond phases with two atoms per primitive cell. No uniquely orthorhombic phases are found; all one-atom orthorhombic phases over a mega-bar pressure range are identical to higher-symmetry phases. The simple cubic phase is shown to be stable where it is the ground state. The number of distinct one-atom phases reduces to five plus the two two-atom phases. For each of these phases the Gibbs free energy at pressure p, G(p), is calculated for a non-vibrating lattice; the functions G(p) give the ground state at each p, the relative stabilities of all phases and the thermodynamic phase transition pressures for all phase transitions over a several-megabar range.

Kinks in systems with cubic and quartic anharmonicity

International Nuclear Information System (INIS)

Kashcheev, V.N.

1988-01-01

For a classical system of interacting particles with on-site cubic or quartic anharmonicity explicit analytic solutions of the d'Alembert equation are obtained in the form of kinks in the presence of dissipation (viscous or Rayleigh) and a constant force. These kinks will be asymptotically stable in the case of quartic anharmonicity and unstable in the case cubic anharmonicity

Stepwise synthesis of cubic Au-AgCdS core-shell nanostructures with tunable plasmon resonances and fluorescence.

Science.gov (United States)

Liu, Xiao-Li; Liang, Shan; Nan, Fan; Pan, Yue-Yue; Shi, Jun-Jun; Zhou, Li; Jia, Shuang-Feng; Wang, Jian-Bo; Yu, Xue-Feng; Wang, Qu-Quan

2013-10-21

Cubic Au-AgCdS core-shell nanostructures were synthesized through cation exchange method assisted by tributylphosphine (TBP) as a phase-transfer agent. Among intermediate products, Au-Ag core-shell nanocubes exhibited many high-order plasmon resonance modes related to the special cubic shape, and these plasmon bands red-shifted along with the increasing of particle size. The plasmon band of Au core first red-shifted and broadened at the step of Au-Ag₂S and then blue-shifted and narrowed at the step of Au-AgCdS. Since TBP was very crucial for the efficient conversion from Ag₂S to CdS, we found that both absorption and fluorescence of the final products could be controlled by TBP.

Growth and characterization of β-In N films on Mg O: the key role of a β-Ga N buffer layer in growing cubic In N

International Nuclear Information System (INIS)

Navarro C, H.; Perez C, M.; Rodriguez, A. G.; Lopez L, E.; Vidal, M. A.

2012-01-01

Cubic In N samples were grown on Mg O (001) substrates by gas source molecular beam epitaxy. In general, we find that In N directly deposited onto the Mg O substrate results in polycrystalline or columnar films of hexagonal symmetry. We find that adequate conditions to grow the cubic phase of this compound require the growth of an initial cubic Ga N buffer interlayer (β-t Ga N) on the Mg O surface. Subsequently, the growth conditions were optimized to obtain good photoluminescence (Pl) emission. The resultant In N growth is mostly cubic, with very small hexagonal inclusions, as confirmed by X-ray diffraction and scanning electron microscopy studies. Good crystalline quality requires that the samples to be grown under rich Indium metal flux. The cubic β-t In N/Ga N/Mg O samples exhibit a high signal to noise ratio for Pl at low temperatures (20 K). The Pl is centered at O.75 eV and persist at room temperature. (Author)

Dielectric properties and microstructural characterization of cubic pyrochlored bismuth magnesium niobates

KAUST Repository

Zhang, Yuan

2013-08-06

Cubic bismuth pyrochlores in the Bi2O3 Bi 2O3-MgO-Nb2O5 Nb2O 5 system have been investigated as promising dielectric materials due to their high dielectric constant and low dielectric loss. Here, we report on the dielectric properties and microstructures of cubic pyrochlored Bi 1.5 MgNb 1.5 O 7 Bi1.5MgNb1.5O7 (BMN) ceramic samples synthesized via solid-state reactions. The dielectric constant (measured at 1 MHz) was measured to be ∼ 120 ∼120 at room temperature, and the dielectric loss was as low as 0.001. X-ray diffraction patterns demonstrated that the BMN samples had a cubic pyrochlored structure, which was also confirmed by selected area electron diffraction (SAED) patterns. Raman spectrum revealed more than six vibrational models predicted for the ideal pyrochlore structure, indicating additional atomic displacements of the A and O′ O\\' sites from the ideal atomic positions in the BMN samples. Structural modulations of the pyrochlore structure along the [110] and [121] directions were observed in SAED patterns and high-resolution transmission electron microscopy (HR-TEM) images. In addition, HR-TEM images also revealed that the grain boundaries (GBs) in the BMN samples were much clean, and no segregation or impure phase was observed forming at GBs. The high dielectric constants in the BMN samples were ascribed to the long-range ordered pyrochlore structures since the electric dipoles formed at the superstructural direction could be enhanced. The low dielectric loss was attributed to the existence of noncontaminated GBs in the BMN ceramics. © 2013 Springer-Verlag Berlin Heidelberg.

Dynamic Displacement Disorder of Cubic BaTiO3

Science.gov (United States)

Paściak, M.; Welberry, T. R.; Kulda, J.; Leoni, S.; Hlinka, J.

2018-04-01

The three-dimensional distribution of the x-ray diffuse scattering intensity of BaTiO3 has been recorded in a synchrotron experiment and simultaneously computed using molecular dynamics simulations of a shell model. Together, these have allowed the details of the disorder in paraelectric BaTiO3 to be clarified. The narrow sheets of diffuse scattering, related to the famous anisotropic longitudinal correlations of Ti ions, are shown to be caused by the overdamped anharmonic soft phonon branch. This finding demonstrates that the occurrence of narrow sheets of diffuse scattering agrees with a displacive picture of the cubic phase of this textbook ferroelectric material. The presented methodology allows one to go beyond the harmonic approximation in the analysis of phonons and phonon-related scattering.

RhCd{sub 9+δ} (-1.18 ≤δ≤0.29) a γ-brass related cubic giant cell structure

Energy Technology Data Exchange (ETDEWEB)

Jana, Partha Pratim [Indian Institute of Technology, Kharagpur (India). Dept. of Chemistry

2017-09-01

The compound RhCd{sub 9+δ} (-1.18 ≤δ≤0.29) has been synthesized and the average structure has been analyzed by single crystal X-ray diffraction. The average structure crystallizes in the face centered cubic space group F43m (216) and contains ∝405 atoms/unit cell. It represents a (2a{sub γ}){sup 3}-superstructure of cubic γ-brass and is isostructural to Rh{sub 7-x}Mg{sub 44+x}. The comparison between the structures of RhCd{sub 9+δ} and Rh{sub 7-x}Mg{sub 44+x} has been presented using a layer description. The structure of the title phase has also been described by a ''cluster'' concept. The electronic structure of RhCd{sub 9+δ} (-1.18 ≤δ≤0.29) shows that the phase is stabilized by a Hume-Rothery mechanism.

Drift-Induced Enhancement of Cubic Dresselhaus Spin-Orbit Interaction in a Two-Dimensional Electron Gas

Science.gov (United States)

Kunihashi, Yoji; Sanada, Haruki; Tanaka, Yusuke; Gotoh, Hideki; Onomitsu, Koji; Nakagawara, Keita; Kohda, Makoto; Nitta, Junsaku; Sogawa, Tetsuomi

2017-11-01

We investigated the effect of an in-plane electric field on drifting spins in a GaAs quantum well. Kerr rotation images of the drifting spins revealed that the spin precession wavelength increases with increasing drift velocity regardless of the transport direction. A model developed for drifting spins with a heated electron distribution suggests that the in-plane electric field enhances the effective magnetic field component originating from the cubic Dresselhaus spin-orbit interaction.

Deformation of the cubic open string field theory

Energy Technology Data Exchange (ETDEWEB)

Lee, Taejin, E-mail: taejin@kangwon.ac.kr

2017-05-10

We study a consistent deformation of the cubic open bosonic string theory in such a way that the non-planar world sheet diagrams of the perturbative string theory are mapped onto their equivalent planar diagrams of the light-cone string field theory with some length parameters fixed. An explicit evaluation of the cubic string vertex in the zero-slope limit yields the correct relationship between the string coupling constant and the Yang–Mills coupling constant. The deformed cubic open string field theory is shown to produce the non-Abelian Yang–Mills action in the zero-slope limit if it is defined on multiple D-branes. Applying the consistent deformation systematically to multi-string world sheet diagrams, we may be able to calculate scattering amplitudes with an arbitrary number of external open strings.

Deformation of the cubic open string field theory

International Nuclear Information System (INIS)

Lee, Taejin

2017-01-01

We study a consistent deformation of the cubic open bosonic string theory in such a way that the non-planar world sheet diagrams of the perturbative string theory are mapped onto their equivalent planar diagrams of the light-cone string field theory with some length parameters fixed. An explicit evaluation of the cubic string vertex in the zero-slope limit yields the correct relationship between the string coupling constant and the Yang–Mills coupling constant. The deformed cubic open string field theory is shown to produce the non-Abelian Yang–Mills action in the zero-slope limit if it is defined on multiple D-branes. Applying the consistent deformation systematically to multi-string world sheet diagrams, we may be able to calculate scattering amplitudes with an arbitrary number of external open strings.

Deformation of the cubic open string field theory

Directory of Open Access Journals (Sweden)

Taejin Lee

2017-05-01

Full Text Available We study a consistent deformation of the cubic open bosonic string theory in such a way that the non-planar world sheet diagrams of the perturbative string theory are mapped onto their equivalent planar diagrams of the light-cone string field theory with some length parameters fixed. An explicit evaluation of the cubic string vertex in the zero-slope limit yields the correct relationship between the string coupling constant and the Yang–Mills coupling constant. The deformed cubic open string field theory is shown to produce the non-Abelian Yang–Mills action in the zero-slope limit if it is defined on multiple D-branes. Applying the consistent deformation systematically to multi-string world sheet diagrams, we may be able to calculate scattering amplitudes with an arbitrary number of external open strings.

Precursor phenomena at the magnetic ordering of the cubic helimagnet FeGe

Energy Technology Data Exchange (ETDEWEB)

Baenitz, Michael; Schmidt, Marcus [MPI CPfS, Dresden (Germany); Wilhelm, Heribert [Diamond Light Source Ltd., Chilton (United Kingdom); Roessler, Ulrich K.; Bogdanov, Alexei N.; Leonov, Andrey A. [IFW Dresden (Germany)

2011-07-01

We report on detailed magnetic measurements on the cubic helimagnet FeGe in external magnetic fields parallel to the direction and temperatures in the vicinity of the onset of long-range magnetic order at T{sub c}{approx}278 K. Depending on the temperature and field, a helical state (Hphase (H{sub c1}phase were observed below H{sub c2} at which the field-polarized state occurs. Precursor phenomena found above T{sub c} display a complex succession of temperature-driven cross-overs and phase transitions. The A-phase pocket is split in at least two distinct areas, A{sub 1} and A{sub 2}. The area A{sub 1} at lower fields shows clear lines of transitions into the conical phase at lower temperature and into the A{sub 2} area at higher fields. The area A{sub 2} appears to transform continuously into the conical phase. Relying on a modified phenomenology for chiral magnets, the A{sub 1} phase could indicate existence of a +{pi} Skyrmion lattice, however, the A{sub 2} phase seems related to helicoids propagating in directions perpendicular to the applied field. We suggest that the observation of this A{sub 2}-phase can be explained by hexagonal arrays of spiral domains consisting essentially of helicoids.

The crystal structure and phase transitions of the magnetic shape memory compound Ni2MnGa

International Nuclear Information System (INIS)

Brown, P J; Crangle, J; Kanomata, T; Matsumoto, M; Neumann, K-U; Ouladdiaf, B; Ziebeck, K R A

2002-01-01

High resolution neutron powder diffraction and single crystal measurements on the ferromagnetic shape memory compound Ni 2 MnGa have been carried out. They enabled the sequence of transformations which take place when the unstressed, stoichiometric compound is cooled from 400 to 20 K to be established. For the first time the crystallographic structure of each of the phases which occur has been determined. At 400 K the compound has the cubic L2 1 structure, and orders ferromagnetically at T C ∼ 365 K. On cooling below ∼ 260 K a super-structure, characterized by tripling of the repeat in one of the (110) cubic directions, forms. This phase, known as the pre-martensitic phase, persists down to the structural phase transition at T M ∼ 200 K and can be described by an orthorhombic unit cell with lattice parameters a ortho = 1/√2a cubic , b ortho = 3/√2a cubic , c ortho = a cubic and space group Pnnm. Below T M the compound has a related orthorhombic super-cell with b ortho ∼ 7/√2a cubic , which can be described within the same space group. The new modulation appears abruptly at T M and remains stable down to at least 20 K

Engineering phase transformation of cobalt selenide in carbon cages and the phases’ bifunctional electrocatalytic activity for water splitting

Science.gov (United States)

Gao, Jiaojiao; Liu, Li; Qiu, Hua-Jun; Wang, Yu

2017-08-01

Using Co-based metal-organic frameworks as the precursor, we synthesized cobalt selenide (CoSe2) nanoparticles imbedded in carbon cages. By simply controlling the annealing conditions, phase transformation of CoSe2 from the orthorhombic phase to the cubic phase has been realized. Benefitting from the metallic character, the cubic phase CoSe2 shows greatly enhanced electrocatalytic activity for both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). The as-prepared cubic phase CoSe2 electrode possesses onset overpotentials of 43 and 200 mV, and Tafel slopes of 51 and 83 mV dec-1 for HER and OER, respectively, which are remarkably superior to that of the orthorhombic phase CoSe2 catalyst and comparable to those of commercial noble-metal catalysts. In addition, the cubic phase CoSe2 electrode also demonstrates excellent stability after long-term operations. Our work not only provides a high performance catalyst for water splitting, but also introduces a new route to the design of a highly efficient catalyst by phase transformation.

Fermionic phase transition induced by the effective impurity in holography

Energy Technology Data Exchange (ETDEWEB)

Fang, Li-Qing [IFSA Collaborative Innovation Center, Department of Physics and Astronomy,Shanghai Jiao Tong University, Shanghai 200240 (China); School of Physics and Electronic Information, Shangrao Normal University,Shangrao 334000 (China); Kuang, Xiao-Mei [Department of Physics, National Technical University of Athens,GR-15780 Athens (Greece); Instituto de Física, Pontificia Universidad Católica de Valparaíso,Casilla 4059, Valparaíso (Chile); Wang, Bin [IFSA Collaborative Innovation Center, Department of Physics and Astronomy,Shanghai Jiao Tong University, Shanghai 200240 (China); Wu, Jian-Pin [Institute of Gravitation and Cosmology, Department of Physics,School of Mathematics and Physics, Bohai University, Jinzhou 121013 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics,Chinese Academy of Sciences, Beijing 100190 (China)

2015-11-20

We investigate the holographic fermionic phase transition induced by the effective impurity in holography, which is introduced by massless scalar fields in Einstein-Maxwell-massless scalar gravity. We obtain a phase diagram in (α,T) plane separating the Fermi liquid phase and the non-Fermi liquid phase.

Adjoint method provides phase response functions for delay-induced oscillations.

Science.gov (United States)

Kotani, Kiyoshi; Yamaguchi, Ikuhiro; Ogawa, Yutaro; Jimbo, Yasuhiko; Nakao, Hiroya; Ermentrout, G Bard

2012-07-27

Limit-cycle oscillations induced by time delay are widely observed in various systems, but a systematic phase-reduction theory for them has yet to be developed. Here we present a practical theoretical framework to calculate the phase response function Z(θ), a fundamental quantity for the theory, of delay-induced limit cycles with infinite-dimensional phase space. We show that Z(θ) can be obtained as a zero eigenfunction of the adjoint equation associated with an appropriate bilinear form for the delay differential equations. We confirm the validity of the proposed framework for two biological oscillators and demonstrate that the derived phase equation predicts intriguing multimodal locking behavior.

Topological Oxide Insulator in Cubic Perovskite Structure

Science.gov (United States)

Jin, Hosub; Rhim, Sonny H.; Im, Jino; Freeman, Arthur J.

2013-01-01

The emergence of topologically protected conducting states with the chiral spin texture is the most prominent feature at the surface of topological insulators. On the application side, large band gap and high resistivity to distinguish surface from bulk degrees of freedom should be guaranteed for the full usage of the surface states. Here, we suggest that the oxide cubic perovskite YBiO3, more than just an oxide, defines itself as a new three-dimensional topological insulator exhibiting both a large bulk band gap and a high resistivity. Based on first-principles calculations varying the spin-orbit coupling strength, the non-trivial band topology of YBiO3 is investigated, where the spin-orbit coupling of the Bi 6p orbital plays a crucial role. Taking the exquisite synthesis techniques in oxide electronics into account, YBiO3 can also be used to provide various interface configurations hosting exotic topological phenomena combined with other quantum phases. PMID:23575973

Scattering of quantized solitary waves in the cubic Schrodinger equation

International Nuclear Information System (INIS)

Dolan, L.

1976-01-01

The quantum mechanics for N particles interacting via a delta-function potential in one space dimension and one time dimension is known. The second-quantized description of this system has for its Euler-Lagrange equations of motion the cubic Schrodinger equation. This nonlinear differential equation supports solitary wave solutions. A quantization of these solitons reproduces the weak-coupling limit to the known quantum mechanics. The phase shift for two-body scattering and the energy of the N-body bound state is derived in this approximation. The nonlinear Schrodinger equation is contrasted with the sine-Gordon theory in respect to the ideas which the classical solutions play in the description of the quantum states

Synthesis of zirconia sol stabilized by trivalent cations (yttrium and neodymium or americium): a precursor for Am-bearing cubic stabilized zirconia.

Science.gov (United States)

Lemonnier, Stephane; Grandjean, Stephane; Robisson, Anne-Charlotte; Jolivet, Jean-Pierre

2010-03-07

Recent concepts for nuclear fuel and targets for transmuting long-lived radionuclides (minor actinides) and for the development of innovative Gen-IV nuclear fuel cycles imply fabricating host phases for actinide or mixed actinide compounds. Cubic stabilized zirconia (Zr, Y, Am)O(2-x) is one of the mixed phases tested in transmutation experiments. Wet chemical routes as an alternative to the powder metallurgy are being investigated to obtain the required phases while minimizing the handling of contaminating radioactive powder. Hydrolysis of zirconium, neodymium (a typical surrogate for americium) and yttrium in aqueous media in the presence of acetylacetone was firstly investigated. Progressive hydrolysis of zirconium acetylacetonate and sorption of trivalent cations and acacH on the zirconia particles led to a stable dispersion of nanoparticles (5-7 nm) in the 6-7 pH range. This sol gels with time or with temperature. The application to americium-containing solutions was then successfully tested: a stable sol was synthesized, characterized and used to prepare cubic stabilized zirconia (Zr, Y, Am)O(2-x).

Point defects in cubic boron nitride after neutron irradiation

International Nuclear Information System (INIS)

Atobe, Kozo; Honda, Makoto; Ide, Munetoshi; Yamaji, Hiromichi; Matsukawa, Tokuo; Fukuoka, Noboru; Okada, Moritami; Nakagawa, Masuo.

1993-01-01

The production of point defects induced by reactor neutrons and the thermal behavior of defects in sintered cubic boron nitride are investigated using the optical absorption and electron spin resonance (ESR) methods. A strong structureless absorption over the visible region was observed after fast neutron irradiation to a dose of 5.3 x 10 16 n/cm 2 (E > 0.1 MeV) at 25 K. This specimen also shows an ESR signal with g-value 2.006 ± 0.001, which can be tentatively identified as an electron trapped in a nitrogen vacancy. On examination of the thermal decay of the signal, the activation energy for recovery of the defects was determined to be about 1.79 eV. (author)

Shear response of Σ3{112} twin boundaries in face-centered-cubic metals

Science.gov (United States)

Wang, J.; Misra, A.; Hirth, J. P.

2011-02-01

Molecular statics and dynamics simulations were used to study the mechanisms of sliding and migration of Σ3{112} incoherent twin boundaries (ITBs) under applied shear acting in the boundary in the face-centered-cubic (fcc) metals, Ag, Cu, Pd, and Al, of varying stacking fault energies. These studies revealed that (i) ITBs can dissociate into two phase boundaries (PBs), bounding the hexagonal 9R phase, that contain different arrays of partial dislocations; (ii) the separation distance between the two PBs scales inversely with increasing stacking fault energy; (iii) for fcc metals with low stacking fault energy, one of the two PBs migrates through the collective glide of partials, referred to as the phase-boundary-migration (PBM) mechanism; (iv) for metals with high stacking energy, ITBs experience a coupled motion (migration and sliding) through the glide of interface disconnections, referred to as the interface-disconnection-glide (IDG) mechanism.

d and f electrons in a qp-quantized cubical field

International Nuclear Information System (INIS)

Kibler, M.; Sztucki, J.

1993-03-01

A procedure for qp-quantizing a crystal-field potential V with an arbitrary symmetry G is developed. Such a procedure is applied to the case where V involves cubic components (G=0) of the degrees 4 and 6. This case corresponds to d and f electrons in a qp-quantized cubical potential. It is shown that the qp-quantization of the considered cubical potential is equivalent to a symmetry breaking of type O→D 4 . A general conjecture about this symmetry breaking phenomenon is given. (author) 21 refs

Defect ordering in aliovalently doped cubic zirconia from first principles

International Nuclear Information System (INIS)

Bogicevic, A.; Wolverton, C.; Crosbie, G.M.; Stechel, E.B.

2001-01-01

Defect ordering in aliovalently doped cubic-stabilized zirconia is studied using gradient corrected density-functional calculations. Intra- and intersublattice ordering interactions are investigated for both cation (Zr and dopant ions) and anion (oxygen ions and vacancies) species. For yttria-stabilized zirconia, the crystal structure of the experimentally identified, ordered compound δ-Zr 3 Y 4 O 12 is established, and we predict metastable zirconia-rich ordered phases. Anion vacancies repel each other at short separations, but show an energetic tendency to align as third-nearest neighbors along directions. Calculations with divalent (Be, Mg, Ca, Sr, Ba) and trivalent (Y, Sc, B, Al, Ga, In) oxides show that anion vacancies prefer to be close to the smaller of the cations (Zr or dopant ion). When the dopant cation is close in size to Zr, the vacancies show no particular preference, and are thus less prone to be bound preferentially to any particular cation type when the vacancies traverse such oxides. This ordering tendency offers insight into the observed high conductivity of Y 2 O 3 - and Sc 2 O 3 -stabilized zirconia, as well as recent results using, e.g., lanthanide oxides. The calculations point to In 2 O 3 as a particularly promising stabilizer for high ionic conductivity. Thus we are able to directly link (thermodynamic) defect ordering to (kinetic) ionic conductivity in cubic-stabilized zirconia using first-principles atomistic calculations

Effect of superconductivity on the cubic to tetragonal structural transition due to a two-fold degenerate electronic band

International Nuclear Information System (INIS)

Ghatak, S.K.; Khanra, B.C.; Ray, D.K.

1978-01-01

The effect of the BCS superconductivity on the cubic to tetragonal structural transition arising from a two-fold degenerate electronic band is investigated within the mean field approximation. The phase diagram of the two transitions is given for a half filled esub(g)-band. Modification of the two transitions when they are close together is also discussed. (author)

Thermodynamics aspects of noise-induced phase synchronization.

Science.gov (United States)

Pinto, Pedro D; Oliveira, Fernando A; Penna, André L A

2016-05-01

In this article, we present an approach for the thermodynamics of phase oscillators induced by an internal multiplicative noise. We analytically derive the free energy, entropy, internal energy, and specific heat. In this framework, the formulation of the first law of thermodynamics requires the definition of a synchronization field acting on the phase oscillators. By introducing the synchronization field, we have consistently obtained the susceptibility and analyzed its behavior. This allows us to characterize distinct phases in the system, which we have denoted as synchronized and parasynchronized phases, in analogy with magnetism. The system also shows a rich complex behavior, exhibiting ideal gas characteristics for low temperatures and susceptibility anomalies that are similar to those present in complex fluids such as water.

Thermodynamics aspects of noise-induced phase synchronization

Science.gov (United States)

Pinto, Pedro D.; Oliveira, Fernando A.; Penna, André L. A.

2016-05-01

In this article, we present an approach for the thermodynamics of phase oscillators induced by an internal multiplicative noise. We analytically derive the free energy, entropy, internal energy, and specific heat. In this framework, the formulation of the first law of thermodynamics requires the definition of a synchronization field acting on the phase oscillators. By introducing the synchronization field, we have consistently obtained the susceptibility and analyzed its behavior. This allows us to characterize distinct phases in the system, which we have denoted as synchronized and parasynchronized phases, in analogy with magnetism. The system also shows a rich complex behavior, exhibiting ideal gas characteristics for low temperatures and susceptibility anomalies that are similar to those present in complex fluids such as water.

Shear-induced phase changes in mixtures

International Nuclear Information System (INIS)

Romig, K.D.; Hanley, H.J.M.

1986-01-01

A thermodynamic theory to account for the behavior of liquid mixtures exposed to a shear is developed. One consequence of the theory is that shear-induced phase changes are predicted. The theory is based on a thermodynamics that includes specifically the shear rate in the formalism and is applied to mixtures by a straightforward modification of the corresponding states, conformalsolution approach. The approach is general but is used here for a mixture of Lennard-Jones particles with a Lennard-Jones equation of state as a reference fluid. The results are discussed in the context of the Scott and Van Konynenberg phase classification. It is shown that the influence of a shear does affect substantially the type of the phase behavior. Results from the model mixture are equated loosely with those from real polymeric liquids

Multi-phase-field method for surface tension induced elasticity

Science.gov (United States)

Schiedung, Raphael; Steinbach, Ingo; Varnik, Fathollah

2018-01-01

A method, based on the multi-phase-field framework, is proposed that adequately accounts for the effects of a coupling between surface free energy and elastic deformation in solids. The method is validated via a number of analytically solvable problems. In addition to stress states at mechanical equilibrium in complex geometries, the underlying multi-phase-field framework naturally allows us to account for the influence of surface energy induced stresses on phase transformation kinetics. This issue, which is of fundamental importance on the nanoscale, is demonstrated in the limit of fast diffusion for a solid sphere, which melts due to the well-known Gibbs-Thompson effect. This melting process is slowed down when coupled to surface energy induced elastic deformation.

Pressure Induced Phase Transformations in Ceramics

Energy Technology Data Exchange (ETDEWEB)

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

2017-10-15

The study of materials with unusual properties offers new insight into structure-property relations as well as promise for the design of novel composites. In this spirit, the PIs seek to (1) understand fundamental mechanical phenomena in ceramics that exhibit pressure-induced phase transitions, negative coefficient of thermal expansion (CTE), and negative compressibility, and (2) explore the effect of these phenomena on the mechanical behavior of composites designed with such ceramics. The broad and long-term goal is to learn how to utilize these unusual behaviors to obtain desired mechanical responses. While the results are expected to be widely applicable to many ceramics, most of the present focus is on silicates, as they exhibit remarkable diversity in structure and properties. Eucryptite, a lithium aluminum silicate (LiAlSiO₄), is specifically targeted because it exhibits a pressure-induced phase transition at a sufficiently low pressure to be accessible during conventional materials processing. Thus, composites with eucryptite may be designed to exhibit a novel type of transformation toughening. The PIs have performed a combination of activities that encompass synthesis and processing to control structures, atomistic modeling to predict and understand structures, and characterization to study mechanical behavior. Several materials behavior discoveries were made. It was discovered that small amounts of Zn (as small as 0.1 percent by mol) reverse the sign of the coefficient of thermal expansion of beta-eucryptite from negative to slightly positive. The presence of Zn also significantly mitigates microcracking that occurs during thermal cycling of eucryptite. It is hypothesized that Zn disrupts the Li ordering in beta-eucryptite, thereby altering the thermal expansion behavior. A nanoindentation technique developed to characterize incipient plasticity was applied to examine the initial stages of the pressure induced phase transformation from beta to

Minimal knotted polygons in cubic lattices

International Nuclear Information System (INIS)

Van Rensburg, E J Janse; Rechnitzer, A

2011-01-01

In this paper we examine numerically the properties of minimal length knotted lattice polygons in the simple cubic, face-centered cubic, and body-centered cubic lattices by sieving minimal length polygons from a data stream of a Monte Carlo algorithm, implemented as described in Aragão de Carvalho and Caracciolo (1983 Phys. Rev. B 27 1635), Aragão de Carvalho et al (1983 Nucl. Phys. B 215 209) and Berg and Foester (1981 Phys. Lett. B 106 323). The entropy, mean writhe, and mean curvature of minimal length polygons are computed (in some cases exactly). While the minimal length and mean curvature are found to be lattice dependent, the mean writhe is found to be only weakly dependent on the lattice type. Comparison of our results to numerical results for the writhe obtained elsewhere (see Janse van Rensburg et al 1999 Contributed to Ideal Knots (Series on Knots and Everything vol 19) ed Stasiak, Katritch and Kauffman (Singapore: World Scientific), Portillo et al 2011 J. Phys. A: Math. Theor. 44 275004) shows that the mean writhe is also insensitive to the length of a knotted polygon. Thus, while these results for the mean writhe and mean absolute writhe at minimal length are not universal, our results demonstrate that these values are quite close the those of long polygons regardless of the underlying lattice and length

A description of phases with induced hybridisation at finite temperatures

Science.gov (United States)

Golosov, D. I.

2018-05-01

In an extended Falicov-Kimball model, an excitonic insulator phase can be stabilised at zero temperature. With increasing temperature, the excitonic order parameter (interaction-induced hybridisation on-site, characterised by the absolute value and phase) eventually becomes disordered, which involves fluctuations of both its phase and (at higher T) its absolute value. In order to build an adequate mean field description, it is important to clarify the nature of degrees of freedom associated with the phase and absolute value of the induced hybridisation, and the corresponding phase space volume. We show that a possible description is provided by the SU(4) parametrisation on-site. In principle, this allows to describe both the lower-temperature regime where phase fluctuations destroy the long-range order, and the higher temperature crossover corresponding to a decrease of absolute value of the hybridisation relative to the fluctuations level. This picture is also expected to be relevant in other contexts, including the Kondo lattice model.

From phase-change materials to thermoelectrics?

Energy Technology Data Exchange (ETDEWEB)

Schneider, Matthias N.; Rosenthal, Tobias; Oeckler, Oliver [Dept. of Chemistry, Ludwig Maximilian Univ. Munich (Germany); Stiewe, Christian [German Aerospace Center, Cologne (Germany)

2010-07-01

Metastable tellurides play an important role as phase-change materials in data storage media and non-volatile RAM devices. The corresponding crystalline phases with very simple basic structures are not stable as bulk materials at ambient conditions, however, for a broad range of compositions they represent stable high-temperature phases. In the system Ge/Sb/Te, rocksalt-type high-temperature phases are characterized by a large number of vacancies randomly distributed over the cation position, which order as 2D vacancy layers upon cooling. Short-range order in quenched samples produces pronounced nanostructures by the formation of twin domains and finite intersecting vacancy layers. As phase-change materials are usually semimetals or small-bandgap semiconductors and efficient data storage requires low thermal conductivity, bulk materials with similar compositions and properties can be expected to exhibit promising thermoelectric characteristics. Nanostructuring by phase transitions that involve partial vacancy ordering may enhance the efficiency of such thermoelectrics. We have shown that germanium antimony tellurides with compositions close to those used as phase-change materials in rewritable Blu-Ray Discs, e.g. (GeTe){sub 12}Sb{sub 2}Te{sub 3}, exhibit thermoelectric figures of merit of up to ZT = 1.3 at 450 C if a nanodomain structure is induced by rapidly quenching the cubic high-temperature phase. Structural changes have been elucidated by X-ray diffraction and high-resolution electron microscopy. (orig.)

Dual Effect of the Cubic Ag₃PO₄ Crystal on Pseudomonas syringae Growth and Plant Immunity

Directory of Open Access Journals (Sweden)

Mi Kyung Kim

2016-04-01

Full Text Available We previously found that the antibacterial activity of silver phosphate crystals on Escherichia coli depends on their structure. We here show that the cubic form of silver phosphate crystal (SPC can also be applied to inhibit the growth of a plant-pathogenic Pseudomonas syringae bacterium. SPC pretreatment resulted in reduced in planta multiplication of P. syringae. Induced expression of a plant defense marker gene PR1 by SPC alone is suggestive of its additional plant immunity-stimulating activity. Since SPC can simultaneously inhibit P. syringae growth and induce plant defense responses, it might be used as a more effective plant disease-controlling agent.

Solid-solid phase transitions in Fe nanowires induced by axial strain

International Nuclear Information System (INIS)

Sandoval, Luis; Urbassek, Herbert M

2009-01-01

By means of classical molecular-dynamics simulations we investigate the solid-solid phase transition from a bcc to a close-packed crystal structure in cylindrical iron nanowires, induced by axial strain. The interatomic potential employed has been shown to be capable of describing the martensite-austenite phase transition in iron. We study the stress versus strain curves for different temperatures and show that for a range of temperatures it is possible to induce a solid-solid phase transition by axial strain before the elasticity is lost; these transition temperatures are below the bulk transition temperature. The two phases have different (non-linear) elastic behavior: the bcc phase softens, while the close-packed phase stiffens with temperature. We also consider the reversibility of the transformation in the elastic regimes, and the role of the strain rate on the critical strain necessary for phase transition.

Giant Hall Resistivity and Magnetoresistance in Cubic Chiral Antiferromagnet EuPtSi

Science.gov (United States)

Kakihana, Masashi; Aoki, Dai; Nakamura, Ai; Honda, Fuminori; Nakashima, Miho; Amako, Yasushi; Nakamura, Shota; Sakakibara, Toshiro; Hedo, Masato; Nakama, Takao; Ōnuki, Yoshichika

2018-02-01

EuPtSi crystallizes in the cubic chiral structure (P213, No. 198), which is the same as the non-centrosymmetric space group of MnSi with the skyrmion structure, and orders antiferromagnetically below a Néel temperature TN = 4.05 K. The magnetization at 2 K for the [111] direction indicates two metamagnetic transitions at the magnetic fields HA1 = 9.2 kOe and HA2 = 13.8 kOe and saturates above Hc = 26.6 kOe. The present magnetic phase between HA1 and HA2 is most likely closed in the (H,T) phase and is observed in a wide temperature range from 3.6 to 0.5 K. In this magnetic phase known as the A-phase, we found giant additional Hall resistivity ΔρH(H) and magnetoresistance Δρ(H), reaching ΔρH(H) = 0.12 µΩ·cm and Δρ(H) = 1.4 µΩ·cm, respectively. These findings are obtained for H || [111] and [100], but not for H || [110] and [112], revealing an anisotropic behavior in the new material EuPtSi.

Plasma synthesis and HPHT consolidation of BN nanoparticles, nanospheres, and nanotubes to produce nanocrystalline cubic boron nitride

Science.gov (United States)

Stout, Christopher

Plasma methods offer a variety of advantages to nanomaterials synthesis. The process is robust, allowing varying particle sizes and phases to be generated simply by modifying key parameters. The work here demonstrates a novel approach to nanopowder synthesis using inductively-coupled plasma to decompose precursor, which are then quenched to produce a variety of boron nitride (BN)-phase nanoparticles, including cubic phase, along with short-range-order nanospheres (e.g., nano-onions) and BN nanotubes. Cubic BN (c-BN) powders can be generated through direct deposition onto a chilled substrate. The extremely-high pyrolysis temperatures afforded by the equilibrium plasma offer a unique particle growth environment, accommodating long deposition times while exposing resulting powders to temperatures in excess of 5000K without any additional particle nucleation and growth. Such conditions can yield short-range ordered amorphous BN structures in the form of 20nm diameter nanospheres. Finally, when introducing a rapid-quenching counter-flow gas against the plasma jet, high aspect ratio nanotubes are synthesized, which are collected on substrate situated radially. The benefits of these morphologies are also evident in high-pressure/high-temperature consolidation experiments, where nanoparticle phases can offer a favorable conversion route to super-hard c-BN while maintaining nanocrystallinity. Experiments using these morphologies are shown to begin to yield c-BN conversion at conditions as low as 2.0 GPa and 1500°C when using micron sized c-BN seeding to create localized regions of high pressures due to Hertzian forces acting on the nanoparticles.

Cubic Pencils and Painlev\\'e Hamiltonians

OpenAIRE

Kajiwara, Kenji; Masuda, Tetsu; Noumi, Masatoshi; Ohta, Yasuhiro; Yamada, Yasuhiko

2004-01-01

We present a simple heuristic method to derive the Painlev\\'e differential equations from the corresponding geometry of rational surafces. We also give a direct relationship between the cubic pencils and Seiberg-Witten curves.

Structural phase transition and dynamical properties of PbTiO3 simulated by molecular dynamics

International Nuclear Information System (INIS)

Costa, S C; Pizani, P S; Rino, J P; Borges, D S

2005-01-01

The temperature- and pressure-induced structural phase transition in PbTiO 3 is studied with the isoenthalpic-isobaric molecular-dynamics method, using an effective two-body interaction potential. The tetragonal to cubic transformation is successfully reproduced with both temperature and pressure. The behaviour of lattice parameters, vibrational density of states, and phonon anharmonicity with temperature and pressure are in very good agreement with experimental data. Two- and three-body correlations were analysed through pair distribution functions, coordination numbers and bond-angle distributions

Face Centered Cubic and Hexagonal Close Packed Skyrmion Crystals in Centrosymmetric Magnets

Science.gov (United States)

Lin, Shi-Zeng; Batista, Cristian D.

2018-02-01

Skyrmions are disklike objects that typically form triangular crystals in two-dimensional systems. This situation is analogous to the so-called pancake vortices of quasi-two-dimensional superconductors. The way in which Skyrmion disks or "pancake Skyrmions" pile up in layered centrosymmetric materials is dictated by the interlayer exchange. Unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed Skyrmion crystals for different choices of the interlayer exchange, in addition to the conventional triangular crystal of Skyrmion lines. Moreover, an inhomogeneous current induces a sliding motion of pancake Skyrmions, indicating that they behave as effective mesoscale particles.

Integrable peakon equations with cubic nonlinearity

International Nuclear Information System (INIS)

Hone, Andrew N W; Wang, J P

2008-01-01

We present a new integrable partial differential equation found by Vladimir Novikov. Like the Camassa-Holm and Degasperis-Procesi equations, this new equation admits peaked soliton (peakon) solutions, but it has nonlinear terms that are cubic, rather than quadratic. We give a matrix Lax pair for V Novikov's equation, and show how it is related by a reciprocal transformation to a negative flow in the Sawada-Kotera hierarchy. Infinitely many conserved quantities are found, as well as a bi-Hamiltonian structure. The latter is used to obtain the Hamiltonian form of the finite-dimensional system for the interaction of N peakons, and the two-body dynamics (N = 2) is explicitly integrated. Finally, all of this is compared with some analogous results for another cubic peakon equation derived by Zhijun Qiao. (fast track communication)

Method for estimating critical properties of heavy compounds suitable for cubic equations of state and its application to the prediction of vapor pressures

DEFF Research Database (Denmark)

Kontogeorgis, Georgios; Ioannis, Smirlis; Iakovos, Yakoumis

1997-01-01

S. The proposed scheme employs a recent group-contribution method (Constantinou et al. Fluid Phase Equilib. 1995, 103 (1), 11) for estimating the acentric factor. The two critical properties are estimated via a generalized correlation for the ratio T-c/P-c (with the van der Waals surface area) and the cubic Eo...... pressures for several nonpolar and slightly polar heavy compounds with very satisfactory results, essentially independent of the experimental point used. Furthermore, the method yields critical properties for heavy alkanes (N-c > 20) and other compounds which are in very good agreement with recent available......Cubic equations of state (EoS) are often used for correlating and predicting phase equilibria. Before extending any EoS to mixtures, reliable vapor-pressure prediction is essential. This requires experimental, if possible, critical temperatures T-c, pressures P-c, and acentric factor omega...

The Combinatorial Rigidity Conjecture is False for Cubic Polynomials

DEFF Research Database (Denmark)

Henriksen, Christian

2003-01-01

We show that there exist two cubic polynomials with connected Julia sets which are combinatorially equivalent but not topologically conjugate on their Julia sets. This disproves a conjecture by McMullen from 1995.......We show that there exist two cubic polynomials with connected Julia sets which are combinatorially equivalent but not topologically conjugate on their Julia sets. This disproves a conjecture by McMullen from 1995....

Thermal Conductivity and Erosion Durability of Composite Two-Phase Air Plasma Sprayed Thermal Barrier Coatings

Science.gov (United States)

Schmitt, Michael P.; Rai, Amarendra K.; Zhu, Dongming; Dorfman, Mitchell R.; Wolfe, Douglas E.

2015-01-01

To enhance efficiency of gas turbines, new thermal barrier coatings (TBCs) must be designed which improve upon the thermal stability limit of 7 wt% yttria stabilized zirconia (7YSZ), approximately 1200 C. This tenant has led to the development of new TBC materials and microstructures capable of improved high temperature performance. This study focused on increasing the erosion durability of cubic zirconia based TBCs, traditionally less durable than the metastable t' zirconia based TBCs. Composite TBC microstructures composed of a low thermal conductivity/high temperature stable cubic Low-k matrix phase and a durable t' Low-k secondary phase were deposited via APS. Monolithic coatings composed of cubic Low-k and t' Low-k were also deposited, in addition to a 7YSZ benchmark. The thermal conductivity and erosion durability were then measured and it was found that both of the Low-k materials have significantly reduced thermal conductivities, with monolithic t' Low-k and cubic Low-k improving upon 7YSZ by approximately 13 and approximately 25%, respectively. The 40 wt% t' Low-k composite (40 wt% t' Low-k - 60 wt% cubic Low-k) showed a approximately 22% reduction in thermal conductivity over 7YSZ, indicating even at high levels, the t' Low-k secondary phase had a minimal impact on thermal in the composite coating. It was observed that a mere 20 wt% t' Low-k phase addition can reduce the erosion of a cubic Low-k matrix phase composite coating by over 37%. Various mixing rules were then investigated to assess this non-linear composite behavior and suggestions were made to further improve erosion durability.

Generalized Born-Infeld actions and projective cubic curves

Energy Technology Data Exchange (ETDEWEB)

Ferrara, S. [Department of Physics, CERN Theory Division, CH - 1211 Geneva 23 (Switzerland); INFN - Laboratori Nazionali di Frascati, Via Enrico Fermi 40, I-00044, Frascati (Italy); Porrati, M. [CCPP, Department of Physics, NYU, 4 Washington Pl., New York, NY, 10003 (United States); Sagnotti, A. [Department of Physics, CERN Theory Division, CH - 1211 Geneva 23 (Switzerland); Stora, R. [Department of Physics, CERN Theory Division, CH - 1211 Geneva 23 (Switzerland); Laboratoire d' Annecy-le-Vieux de Physique Theorique (LAPTH), F-74941, Annecy-le-Vieux, Cedex (France); Yeranyan, A. [INFN - Laboratori Nazionali di Frascati, Via Enrico Fermi 40, I-00044, Frascati (Italy); Centro Studi e Ricerche Enrico Fermi, Via Panisperna 89A, 00184, Roma (Italy)

2015-04-01

We investigate U(1){sup n} supersymmetric Born-Infeld Lagrangians with a second non-linearly realized supersymmetry. The resulting non-linear structure is more complex than the square root present in the standard Born-Infeld action, and nonetheless the quadratic constraints determining these models can be solved exactly in all cases containing three vector multiplets. The corresponding models are classified by cubic holomorphic prepotentials. Their symmetry structures are associated to projective cubic varieties. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

First-principles study of nitrogen doping in cubic and amorphous Ge{sub 2}Sb{sub 2}Te{sub 5}

Energy Technology Data Exchange (ETDEWEB)

Caravati, S; Mazzarello, R; Kuehne, T D; Parrinello, M [Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano (Switzerland); Colleoni, D; Bernasconi, M [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via R Cozzi 53, I-20125 Milano (Italy); Krack, M [Paul Scherrer Institut, CH-5232 Villigen (Switzerland)

2011-07-06

We investigated the structural, electronic and vibrational properties of amorphous and cubic Ge{sub 2}Sb{sub 2}Te{sub 5} doped with N at 4.2 at.% by means of large scale ab initio simulations. Nitrogen can be incorporated in molecular form in both the crystalline and amorphous phases at a moderate energy cost. In contrast, insertion of N in the atomic form is very energetically costly in the crystalline phase, though it is still possible in the amorphous phase. These results support the suggestion that N segregates at the grain boundaries during the crystallization of the amorphous phase, resulting in a reduction in size of the crystalline grains and an increased crystallization temperature.

Bifurcation diagram of a cubic three-parameter autonomous system

Directory of Open Access Journals (Sweden)

Lenka Barakova

2005-07-01

Full Text Available In this paper, we study the cubic three-parameter autonomous planar system $$displaylines{ dot x_1 = k_1 + k_2x_1 - x_1^3 - x_2,cr dot x_2 = k_3 x_1 - x_2, }$$ where $k_2, k_3$ are greater than 0. Our goal is to obtain a bifurcation diagram; i.e., to divide the parameter space into regions within which the system has topologically equivalent phase portraits and to describe how these portraits are transformed at the bifurcation boundaries. Results may be applied to the macroeconomical model IS-LM with Kaldor's assumptions. In this model existence of a stable limit cycles has already been studied (Andronov-Hopf bifurcation. We present the whole bifurcation diagram and among others, we prove existence of more difficult bifurcations and existence of unstable cycles.

Complexation-Induced Phase Separation: Preparation of Metal-Rich Polymeric Membranes

KAUST Repository

Villalobos, Luis Francisco

2017-01-01

The majority of state-of-the-art polymeric membranes for industrial or medical applications are fabricated by phase inversion. Complexation induced phase separation (CIPS)—a surprising variation of this well-known process—allows direct fabrication

Dynamical analysis of a cubic Liénard system with global parameters

Science.gov (United States)

Chen, Hebai; Chen, Xingwu

2015-10-01

In this paper we investigate the dynamical behaviour of a cubic Liénard system with global parameters. After analysing the qualitative properties of all the equilibria and judging the existences of limit cycles and homoclinic loops for the whole parameter plane, we give the bifurcation diagram and phase portraits. Phase portraits are global if there exist limit cycles and local otherwise. We prove that parameters lie in a connected region, not just on a curve, usually in the parameter plane when the system has one homoclinic loop. Moreover, for global parameters we give a positive answer to conjecture 3.2 of (1998 Nonlinearity 11 1505-19) in the case of exactly two equilibria about the existence of some function whose graph is exactly the surface of double limit cycles. Supported by NSFC 11471228, 11172246 and the Fundamental Research Funds for the Central Universities.

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.

Structural relative stabilities and pressure-induced phase transitions for lanthanide trihydrides REH{sub 3} (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu)

Energy Technology Data Exchange (ETDEWEB)

Kong Bo, E-mail: kong79@yeah.net [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China); College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Zhang Lin, E-mail: zhanglinbox@263.net [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China); Chen Xiangrong [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Zeng Tixian [College of Physics and Electronic Information, China West Normal University, Nanchong 637002 (China); Cai Lingcang [National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China)

2012-06-15

The structures, structural relative stabilities, pressure-induced phase transitions, and equations of state for lanthanide trihydrides REH{sub 3} (RE=Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) are systematically studied using ab initio calculations under a core state model (CSM). The obtained ground-state parameters, such as lattice constants and bulk modulus, agree well with the available data. Among the P6{sub 3}/mm, P3-bar c1, and P6{sub 3}cm structures, the P6{sub 3}cm structure is found to be the most stable structure for lanthanide trihydride via the comparison of the calculated total energies. With the help of Birch-Murnaghan equation of state, the structural transitions from hexagonal to cubic for REH{sub 3} (RE=Sm, Gd, Ho, Er, and Lu) under pressure are affirmed; especially, the similar behavior of REH{sub 3} (RE= Tb, Dy, and Tm) is reasonably predicted for the first time by this means. For the transitions, the repulsive interactions of H-H atoms may play an important role in terms of the analysis of the structures in the vicinity of the theoretical phase transition.

Microscopy evidence of the face-centered cubic arrangement of monodisperse polystyrene nanospheres

Energy Technology Data Exchange (ETDEWEB)

Zhang Hui [School of Science, Beijing Jiaotong University, Beijing 100044 (China)]. E-mail: zhanghui14305@sohu.com; Duan Renguan [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Li Fan [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Tang Qing [Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080 (China); Li Wenchao [Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)

2007-07-01

This paper reports a scanning electron microscopy (SEM) investigation of polystyrene artificial opal achieved through self-assembly of monodisperse polystyrene nanospheres with a diameter of 250 nm from colloidal suspension after being ambient dried. A detailed analysis of the SEM images verifies that the face-centered cubic (fcc) phase is the most stable one for the polystyrene opal prepared. This finding provides a strong support for, by using polystyrene opal as template, fabricating a photonic crystal with inverse fcc structure of full band gap if the refractive index contrast is higher than 2.8 and the filling fraction of the high index materials is between 0.2 and 0.3.

Microscopy evidence of the face-centered cubic arrangement of monodisperse polystyrene nanospheres

International Nuclear Information System (INIS)

Zhang Hui; Duan Renguan; Li Fan; Tang Qing; Li Wenchao

2007-01-01

This paper reports a scanning electron microscopy (SEM) investigation of polystyrene artificial opal achieved through self-assembly of monodisperse polystyrene nanospheres with a diameter of 250 nm from colloidal suspension after being ambient dried. A detailed analysis of the SEM images verifies that the face-centered cubic (fcc) phase is the most stable one for the polystyrene opal prepared. This finding provides a strong support for, by using polystyrene opal as template, fabricating a photonic crystal with inverse fcc structure of full band gap if the refractive index contrast is higher than 2.8 and the filling fraction of the high index materials is between 0.2 and 0.3

Out-of-phase flashing induced instabilities in CIRCUS facility

Energy Technology Data Exchange (ETDEWEB)

Christian Pablo Marcel; Van der Hagen, T.H.J.J. [Interfaculty Reactor Institute, Delft University of Technology, Mekelweg 15, 2629 JB Delft (Netherlands)

2005-07-01

Full text of publication follows: Flashing-induced instabilities are very important during the startup phase of natural-circulation boiling water reactors. To study this type of instability an axial fully scaled facility named CIRCUS was constructed. Experiments at low power and low pressure (typical startup conditions) are carried out on this steam/water natural circulation loop with two parallel risers. A detailed measurement of the void-fraction profile is possible by using needle-probes and the use of glass tubes for the riser and core sections allow to use optical techniques for velocity measurements. The flashing and the mechanism of flashing-induced instabilities are analyzed paying special attention on the strong coupling effect between the two riser channels. It is clear from the experiments that the out-of-phase instability is much more susceptible to occur than the in-phase instability in a system with two parallel risers. The instability region is found as soon as the operational boundary between single-phase and two-phase operation is crossed. The relation between the period of the oscillations and the fluid transient time is also investigated. The stability map constructed using this experimental data is also discussed. (authors)

Relationship between hydrogen-induced phase transformations and pitting nucleation sites in duplex stainless steel

Energy Technology Data Exchange (ETDEWEB)

Guo, Liqiu; Yang, Binjie; Qin, Sixiao [University of Science and Technology Beijing (China). Corrosion and Protection Center

2016-02-15

This paper demonstrates the hydrogen-induced phase transformation and the associated pitting nucleation sites of 2507 duplex stainless steel using scanning Kelvin probe force microscopy and magnetic force microscopy. The low potential sites in Volta potential images, which are considered as the pitting nucleation sites, are strongly dependent on the hydrogen-induced phase transformation. They firstly initiate on the magnetic martensite laths in the austenite phase or at the ferrite/austenite boundaries, and then appear near the needle-shaped microtwins in the ferrite phase, because of the difference in physicochemical properties of hydrogen-induced phase transformation microstructures.

Noise-and delay-induced phase transitions of the dimer–monomer surface reaction model

International Nuclear Information System (INIS)

Zeng Chunhua; Wang Hua

2012-01-01

Highlights: ► We study the dimer–monomer surface reaction model. ► We show that noise induces first-order irreversible phase transition (IPT). ► Combination of noise and time-delayed feedback induce first- and second-order IPT. ► First- and second-order IPT is viewed as noise-and delay-induced phase transitions. - Abstract: The effects of noise and time-delayed feedback in the dimer–monomer (DM) surface reaction model are investigated. Applying small delay approximation, we construct a stochastic delayed differential equation and its Fokker–Planck equation to describe the state evolution of the DM reaction model. We show that the noise can only induce first-order irreversible phase transition (IPT) characteristic of the DM model, however the combination of the noise and time-delayed feedback can simultaneously induce first- and second-order IPT characteristics of the DM model. Therefore, it is shown that the well-known first- and second-order IPT characteristics of the DM model may be viewed as noise-and delay-induced phase transitions.

Some elements go cubic under pressure

Czech Academy of Sciences Publication Activity Database

Legut, Dominik

2007-01-01

Roč. 60, č. 10 (2007), s. 17-17 ISSN 0031-9228 Institutional research plan: CEZ:AV0Z20410507 Keywords : ab initio * polonium * cubic structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 5.133, year: 2007

Irradiation-induced void evolution in iron: A phase-field approach with atomistic derived parameters

International Nuclear Information System (INIS)

Wang Yuan-Yuan; Ding Jian-Hua; Huang Shao-Song; Zhao Ji-Jun; Liu Wen-Bo; Ke Xiao-Qin; Wang Yun-Zhi; Zhang Chi

2017-01-01

A series of material parameters are derived from atomistic simulations and implemented into a phase field (PF) model to simulate void evolution in body-centered cubic (bcc) iron subjected to different irradiation doses at different temperatures. The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial. (paper)

Trace spaces in a pre-cubical complex

DEFF Research Database (Denmark)

Raussen, Martin

2009-01-01

In directed algebraic topology, directed irreversible (d)-paths and spaces consisting of d-paths are studied from a topological and from a categorical point of view. Motivated by models for concurrent computation, we study in this paper spaces of d-paths in a pre-cubical complex. Such paths...... are equipped with a natural arc length which moreover is shown to be invariant under directed homotopies. D-paths up to reparametrization (called traces) can thus be represented by arc length parametrized d-paths. Under weak additional conditions, it is shown that trace spaces in a pre-cubical complex...... are separable metric spaces which are locally contractible and locally compact. Moreover, they have the homotopy type of a CW-complex....

Modeling Phase Equilibria for Acid Gas Mixtures using the Cubic-Plus-Association Equation of State. 3. Applications Relevant to Liquid or Supercritical CO2 Transport

DEFF Research Database (Denmark)

Tsivintzelis, Ioannis; Ali, Shahid; Kontogeorgis, Georgios

2014-01-01

density data for both CO2 and CO2–water and for vapor–liquid equilibrium for mixtures of CO2 with various compounds present in transport systems. In all of these cases we consider various possibilities for modeling CO2 (inert, self-associating using two-, three-, and four sites) and the possibility......The CPA (cubic-plus-association) equation of state is applied in this work to a wide range of systems of relevance to CO2 transport. Both phase equilibria and densities over extensive temperature and pressure ranges are considered. More specifically in this study we first evaluate CPA against......” for applying CPA to acid gas mixtures. The overall conclusion is that CPA performs satisfactorily; the model in most cases correlates well binary data and predicts with good accuracy multicomponent vapor–liquid equilibria. Among the various approaches investigated, the best ones are when cross association...

The planar cubic Cayley graphs

CERN Document Server

Georgakopoulos, Agelos

2018-01-01

The author obtains a complete description of the planar cubic Cayley graphs, providing an explicit presentation and embedding for each of them. This turns out to be a rich class, comprising several infinite families. He obtains counterexamples to conjectures of Mohar, Bonnington and Watkins. The author's analysis makes the involved graphs accessible to computation, corroborating a conjecture of Droms.

Development of an elevated temperature aluminum alloy containing Al3X-type dispersed phases

International Nuclear Information System (INIS)

Zedalis, M.S.

1985-01-01

The extents of solid solubility in the equilibrium, tetragonal Al 3 X-type dispersed phases (X represents binary and ternary combinations of Hf, Ti, V, and Zr) were examined using powder x-ray diffraction methods. Minimum lattice disregistry (delta) with the Al(ss) matrix was achieved by maximizing the amount of Ti or V added to the Al 3 Hf and/or Al 3 Zr phases without forming a co-intermetallic compound exhibiting a DO 22 crystal structure. In comparison to Al 3 Zr, with a (delta) equal to 2.88%, the addition of V to Al 3 Zr in the ratio 7:1, i.e., Al 3 (v/sub 0.875/Zr/sub 0.125/), results in a decrease in (delta) by approximately 17%. Electron diffraction revealed that the addition of V to the metastable cubic (L1 2 ) Al 3 Zr phase also resulted in a reduction in the lattice disregistry across the precipitate/matrix boundary. In comparison with the cubic Al 3 Zr phase, with a (delta) of approximately 1.0%, the Al 3 (V/sub 0.875/Zr/sub 0.125/) phase exhibits a mismatch of approximately -0.14%. The cubic Al 3 (V/sub 0.875/Zr/sub 0.125/) phase was observed by TEM to be substantially more stable, i.e., resist transformation to the equilibrium tetragonal phase, when compared to the cubic Al 3 Zr phase. It is proposed that a reduction in lattice disregistry results in a decrease in the strain energy component of the system's total free energy. A systematic decrease in the coarsening rate with a reduction in the lattice disregistry for the cubic Al 3 Zr, Al 3 (V/sub 0.725/Zr/sub 0.275/) and Al 3 (V/sub 0.875/Zr/sub 0.125/) and tetragonal Al 3 Zr and Al 3 (V/sub 0.875/Zr/sub 0.125/) phases is proposed to be representative of a decrease in the interfacial energy across the precipitate/matrix boundary

Deformed lattice states in a Zn{sub 0.9}V{sub 0.1}Se cubic crystal

Energy Technology Data Exchange (ETDEWEB)

Maksimov, V. I., E-mail: kokailo@rambler.ru; Dubinin, S. F.; Surkova, T. P.; Parkhomenko, V. D. [Russian Academy of Sciences, Institute of Metal Physics, Ural Branch (Russian Federation)

2016-01-15

Neutron scattering patterns have been recorded for a bulk Zn{sub 0.9}V{sub 0.1}Se cubic crystal at room temperature; they are indicative of macroscopic deformation in the material and its significant inhomogeneity. Specific features of the previously found state, preceding the fcc ↔ hcp structural transformation of the sphalerite lattice upon strong destabilization induced by vanadium ions in the doped ZnSe matrix, are discussed taking into account the data obtained.

Lithiation-induced shuffling of atomic stacks

KAUST Repository

Nie, Anmin

2014-09-10

In rechargeable lithium-ion batteries, understanding the atomic-scale mechanism of Li-induced structural evolution occurring at the host electrode materials provides essential knowledge for design of new high performance electrodes. Here, we report a new crystalline-crystalline phase transition mechanism in single-crystal Zn-Sb intermetallic nanowires upon lithiation. Using in situ transmission electron microscopy, we observed that stacks of atomic planes in an intermediate hexagonal (h-)LiZnSb phase are "shuffled" to accommodate the geometrical confinement stress arising from lamellar nanodomains intercalated by lithium ions. Such atomic rearrangement arises from the anisotropic lithium diffusion and is accompanied by appearance of partial dislocations. This transient structure mediates further phase transition from h-LiZnSb to cubic (c-)Li2ZnSb, which is associated with a nearly "zero-strain" coherent interface viewed along the [001]h/[111]c directions. This study provides new mechanistic insights into complex electrochemically driven crystalline-crystalline phase transitions in lithium-ion battery electrodes and represents a noble example of atomic-level structural and interfacial rearrangements.

Stability of cubic zirconia in a granitic system under high pressure and temperature

International Nuclear Information System (INIS)

Gibb, F. G. F.; Burakov, B. E.; Taylor, K. J.; Domracheva, Y.

2008-01-01

Cubic zirconia is a well known, highly durable material with potential uses as an actinide host phase in ceramic waste forms and inert matrix fuels and in containers for very deep borehole disposal of some highly radioactive wastes. To investigate the behaviour of this material under the conditions of possible use, a cube of ∼2.5 mm edge was made from a single crystal of Yttria stabilized cubic zirconia doped with 0.3 wt.% CeO 2 . The cube was enclosed in powdered granite within a gold capsule and a small amount of H 2 O added before sealing. The sealed capsule was held for 4 months in a cold-seal pressure vessel at a temperature of 780 deg. C and a pressure 150 MPa, simulating both the conditions of a deep borehole disposal involving partial melting of the host rock and the conditions under which the actinide waste form might be encapsulated in granite prior to disposal. At the end of the experiment the quenched, largely glassy, sample was cut into thin slices and studied by optical microscopy, EMPA, SEM and cathodoluminescence methods. The results show that no corrosion of the zirconia crystal or reaction with the granite melt occurred and that no detectable diffusion of elements, including Ce, in or out of the zirconia took place on the timescale of the experiment. Consequently, it appears that cubic zirconia could perform most satisfactorily as both an actinide host waste form for encapsulation in solid granite for very deep disposal and as a container material for deep borehole disposal of highly radioactive wastes (HLW), including spent fuel. (authors)

Elastic-modulus enhancement during room-temperature aging and its suppression in metastable Ti–Nb-Based alloys with low body-centered cubic phase stability

International Nuclear Information System (INIS)

Tane, M.; Hagihara, K.; Ueda, M.; Nakano, T.; Okuda, Y.

2016-01-01

Changes in the elastic properties during room-temperature aging (RT aging) of metastable Ti–Nb-based alloy single crystals with low body-centered cubic (bcc)-phase stability were investigated. The elastic stiffness components of Ti–Nb–Ta–Zr alloys with different Nb concentrations were measured by resonant ultrasound spectroscopy during RT aging; the results revealed that shear moduli c ′ and c 44 were increased by RT aging. In the alloy with the lowest Nb concentration, i.e., with the lowest bcc phase stability, shear moduli c ′ and c 44 were enhanced by the largest amount. The increase rates were ∼5% for 1.1 × 10 7  s (127 days), whereas the bulk modulus was hardly changed by aging. In Ti–Nb–Ta–Zr–O alloys with different oxygen concentrations, shear moduli c ′ and c 44 of the alloy with the lowest oxygen concentration increased most significantly. Moreover, the electrical resistivity of Ti–Nb–Ta–Zr and Ti–Nb–Ta–Zr–O alloys was increased by RT aging. Importantly, the enhancements of shear moduli and electrical resistivity were suppressed by increases in the bcc-phase stability (i.e., increase in the Nb concentration) and oxygen concentration; these factors are known to suppress ω (hexagonal) phase formation. However, transmission electron microscopy (TEM) observations revealed that only a diffuse ω structure—an ω-like lattice distortion—was formed after RT aging. On the basis of alloying element effects, TEM observations, and analysis of the changes in elastic properties by using a micromechanics model, it was deduced that the enhancements of shear moduli and electrical resistivity were possibly caused by the formation of a diffuse ω structure.

Cylindrical-confinement-induced phase behaviours of diblock copolymer melts

International Nuclear Information System (INIS)

Mei-Jiao, Liu; Shi-Ben, Li; Lin-Xi, Zhang; Xiang-Hong, Wang

2010-01-01

The phase behaviours of diblock copolymers under cylindrical confinement are studied in two-dimensional space by using the self-consistent field theory. Several phase parameters are adjusted to investigate the cylindrical-confinement-induced phase behaviours of diblock copolymers. A series of lamella-cylinder mixture phases, such as the mixture of broken-lamellae and cylinders and the mixture of square-lamellae and cylinders, are observed by varying the phase parameters, in which the behaviours of these mixture phases are discussed in the corresponding phase diagrams. Furthermore, the free energies of these mixture phases are investigated to illustrate their evolution processes. Our results are compared with the available observations from the experiments and simulations respectively, and they are in good agreement and provide an insight into the phase behaviours under cylindrical confinement. (cross-disciplinary physics and related areas of science and technology)

Atomistic simulation study of deformation twinning of nanocrystalline body-centered cubic Mo

Energy Technology Data Exchange (ETDEWEB)

Tian, Xiaofeng [The College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu (China); Li, Dan, E-mail: txf8378@163.com [The College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu (China); Yu, You [College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu (China); You, Zhen Jiang [Australian School of Petroleum, University of Adelaide, SA 5005 (Australia); Li, Tongye [The National Key Laboratory of Nuclear Fuel and Materials, Nuclear Power Institute of China, Chengdu (China); Ge, Liangquan [The College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu (China)

2017-04-06

Deformation twinning of nanocrystalline body-centered cubic Mo was studied using molecular dynamics simulations, and the effects of grain sizes and temperatures on the deformation were evaluated. With small grain size, grain rotation accompanying grain growth was found to play important role in nanocrystalline Mo during tensile deformation. Additionally, grain rotation and the deformation controlled by GB-mediated processes induce to the difficulty of creating crack. Twin was formed by successive emission of twinning partials from grain boundaries in small grain size systems. However, the twin mechanisms of GB splitting and overlapping of two extended dislocations were also found in larger size grain. Twin induced crack tips were observed in our simulation, and this confirmed the results of previous molecular dynamics simulations. At higher temperatures, GB activities can be thermally activated, resulting in suppression of twinning tendency and improvement of ductility of nanocrystalline Mo.

Spatial Solitons and Induced Kerr Effects in Quasi-Phase-Matched Quadratic Media

DEFF Research Database (Denmark)

Clausen, Carl A. Balslev; Bang, Ole; Kivshar, Yu.S.

1997-01-01

We show that the evolution of the average intensity of cw beams in a quasi-phase-matched quadratic (or chi((2))) medium is strongly influenced by induced Kerr effects, such as self- and cross-phase modulation. We prove the existence of rapidly oscillating solitary waves (a spatial analog of the g......We show that the evolution of the average intensity of cw beams in a quasi-phase-matched quadratic (or chi((2))) medium is strongly influenced by induced Kerr effects, such as self- and cross-phase modulation. We prove the existence of rapidly oscillating solitary waves (a spatial analog...

[Multimodal medical image registration using cubic spline interpolation method].

Science.gov (United States)

He, Yuanlie; Tian, Lianfang; Chen, Ping; Wang, Lifei; Ye, Guangchun; Mao, Zongyuan

2007-12-01

Based on the characteristic of the PET-CT multimodal image series, a novel image registration and fusion method is proposed, in which the cubic spline interpolation method is applied to realize the interpolation of PET-CT image series, then registration is carried out by using mutual information algorithm and finally the improved principal component analysis method is used for the fusion of PET-CT multimodal images to enhance the visual effect of PET image, thus satisfied registration and fusion results are obtained. The cubic spline interpolation method is used for reconstruction to restore the missed information between image slices, which can compensate for the shortage of previous registration methods, improve the accuracy of the registration, and make the fused multimodal images more similar to the real image. Finally, the cubic spline interpolation method has been successfully applied in developing 3D-CRT (3D Conformal Radiation Therapy) system.

Regularizing cubic open Neveu-Schwarz string field theory

International Nuclear Information System (INIS)

Berkovits, Nathan; Siegel, Warren

2009-01-01

After introducing non-minimal variables, the midpoint insertion of Y Y-bar in cubic open Neveu-Schwarz string field theory can be replaced with an operator N ρ depending on a constant parameter ρ. As in cubic open superstring field theory using the pure spinor formalism, the operator N ρ is invertible and is equal to 1 up to a BRST-trivial quantity. So unlike the linearized equation of motion Y Y-bar QV = 0 which requires truncation of the Hilbert space in order to imply QV = 0, the linearized equation N ρ QV = 0 directly implies QV = 0.

High-pressure synthesis of fully occupied tetragonal and cubic tungsten bronze oxides

Energy Technology Data Exchange (ETDEWEB)

Ikeuchi, Yuya; Takatsu, Hiroshi; Tassel, Cedric; Goto, Yoshihiro; Murakami, Taito; Kageyama, Hiroshi [Graduate School of Engineering, Kyoto University (Japan)

2017-05-15

A high-pressure reaction yielded the fully occupied tetragonal tungsten bronze K{sub 3}W{sub 5}O{sub 15} (K{sub 0.6}WO{sub 3}). The terminal phase shows an unusual transport property featuring slightly negative temperature-dependence in resistivity (dρ/dT<0) and a large Wilson ratio of R{sub W}=3.2. Such anomalous metallic behavior possibly arises from the low-dimensional electronic structure with a van Hove singularity at the Fermi level and/or from enhanced magnetic fluctuations by geometrical frustration of the tungsten sublattice. The asymmetric nature of the tetragonal tungsten bronze K{sub x}WO{sub 3}-K{sub 0.6-y}Ba{sub y}WO{sub 3} phase diagram implies that superconductivity for x≤0.45 originates from the lattice instability because of potassium deficiency. A cubic perovskite KWO{sub 3} phase was also identified as a line phase - in marked contrast to Na{sub x}WO{sub 3} and Li{sub x}WO{sub 3} with varying quantities of x (<1). This study presents a versatile method by which the solubility limit of tungsten bronze oxides can be extended. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

Indian Academy of Sciences (India)

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

Computation of Phase Equilibrium and Phase Envelopes

DEFF Research Database (Denmark)

Ritschel, Tobias Kasper Skovborg; Jørgensen, John Bagterp

formulate the involved equations in terms of the fugacity coefficients. We present expressions for the first-order derivatives. Such derivatives are necessary in computationally efficient gradient-based methods for solving the vapor-liquid equilibrium equations and for computing phase envelopes. Finally, we......In this technical report, we describe the computation of phase equilibrium and phase envelopes based on expressions for the fugacity coefficients. We derive those expressions from the residual Gibbs energy. We consider 1) ideal gases and liquids modeled with correlations from the DIPPR database...... and 2) nonideal gases and liquids modeled with cubic equations of state. Next, we derive the equilibrium conditions for an isothermal-isobaric (constant temperature, constant pressure) vapor-liquid equilibrium process (PT flash), and we present a method for the computation of phase envelopes. We...

Numbers for reducible cubic scrolls

Directory of Open Access Journals (Sweden)

Israel Vainsencher

2004-12-01

Full Text Available We show how to compute the number of reducible cubic scrolls of codimension 2 in (math blackboard symbol Pn incident to the appropriate number of linear spaces.Mostramos como calcular o número de rolos cúbicos redutíveis de codimensão 2 em (math blackboard symbol Pn incidentes a espaços lineares apropriados.

Multilayer gyroid cubic membrane organization in green alga Zygnema.

Science.gov (United States)

Zhan, Ting; Lv, Wenhua; Deng, Yuru

2017-09-01

Biological cubic membranes (CM), which are fluid membranes draped onto the 3D periodic parallel surface geometries with cubic symmetry, have been observed within subcellular organelles, including mitochondria, endoplasmic reticulum, and thylakoids. CM transition tends to occur under various stress conditions; however, multilayer CM organizations often appear associated with light stress conditions. This report is about the characterization of a projected gyroid CM in a transmission electron microscopy study of the chloroplast membranes within green alga Zygnema (LB923) whose lamellar form of thylakoid membrane started to fold into multilayer gyroid CM in the culture at the end of log phase of cell growth. Using the techniques of computer simulation of transmission electron microscopy (TEM) and a direct template matching method, we show that these CM are based on the gyroid parallel surfaces. The single, double, and multilayer gyroid CM morphologies are observed in which space is continuously divided into two, three, and more subvolumes by either one, two, or several parallel membranes. The gyroid CM are continuous with varying amount of pseudo-grana with lamellar-like morphology. The relative amount and order of these two membrane morphologies seem to vary with the age of cell culture and are insensitive to ambient light condition. In addition, thylakoid gyroid CM continuously interpenetrates the pyrenoid body through stalk, bundle-like, morphologies. Inside the pyrenoid body, the membranes re-folded into gyroid CM. The appearance of these CM rearrangements due to the consequence of Zygnema cell response to various types of environmental stresses will be discussed. These stresses include nutrient limitation, temperature fluctuation, and ultraviolet (UV) exposure.

Experimental evidence of body centered cubic iron in Earth's core

Science.gov (United States)

Hrubiak, R.; Meng, Y.; Shen, G.

2017-12-01

The Earth's core is mainly composed of iron. While seismic evidence has shown a liquid outer core and a solid inner core, the crystalline nature of the solid iron at the core condition remains debated, largely due to the difficulties in experimental determination of exact polymorphs at corresponding pressure-temperature conditions. We have examined crystal structures of iron up to 220 GPa and 6000 K with x-ray diffraction using a double-sided laser heating system at HPCAT, Advanced Photon Source. The iron sample is confined in a small chamber surrounded by single crystal MgO. The laser power can be modulated together with temperature measurements. The modulated heating of iron in an MgO single crystal matrix allows for microstructure analysis during heating and after the sample is quenched. We present experimental evidence of a body-centered-cubic (BCC) iron from about 100 GPa and 3000 K to at least 220 GPa and 4000 K. The observed BCC phase may be consistent with a theoretically predicted BCC phase that is dynamically stable in similar pressure-temperature conditions [1]. We will discuss the stability region of the BCC phase and the melting curve of iron and their implications in the nature of the Earth's inner core. References: A. B. Belonoshko et al., Nat. Geosci., 1-6 (2017).

Heat capacities, third-law entropies and thermodynamic functions of the negative thermal expansion materials, cubic {alpha}-ZrW{sub 2}O{sub 8} and cubic ZrMo{sub 2}O{sub 8}, from T=(0 to 400) K

Energy Technology Data Exchange (ETDEWEB)

Stevens, Rebecca; Linford, Jessica; Woodfield, Brian F.; Boerio-Goates, Juliana. E-mail: boerio-goates@byu.edu; Lind, Cora; Wilkinson, Angus P.; Kowach, Glen

2003-06-01

The molar heat capacities of crystalline cubic {alpha}-ZrW{sub 2}O{sub 8} and cubic ZrMo{sub 2}O{sub 8} have been measured at temperatures from (0.6 to 400) K. At T=298.15 K, the standard molar heat capacities are (207.01{+-}0.21) J{center_dot}K{sup -1}{center_dot}mol{sup -1} for the tungstate and (210.06{+-}0.42) J{center_dot}K{sup -1}{center_dot}mol{sup -1} for the molybdate. Thermodynamic functions have been generated from smoothed fits of the experimental results. The standard molar entropies for the tungstate and molybdate are (257.96{+-}0.50) J{center_dot}K{sup -1}{center_dot}mol{sup -1} and (254.3{+-}1) J{center_dot}K{sup -1}{center_dot}mol{sup -1}, respectively. The uncertainty of the entropy of the cubic ZrMo{sub 2}O{sub 8} is larger due to the presence of small chemical and phase impurities whose effects cannot be corrected for at this time. The heat capacities of the negative thermal expansion materials have been compared to the weighted sums of their constituent binary oxides. Both negative thermal expansion materials have heat capacities which are significantly greater than the sum of the binary oxides over the entire temperature region.

Modeling the dispersion of atmospheric pollution using cubic splines and chapeau functions

Energy Technology Data Exchange (ETDEWEB)

Pepper, D W; Kern, C D; Long, P E

1979-01-01

Two methods that can be used to solve complex, three-dimensional, advection-diffusion transport equations are investigated. A quasi-Lagrangian cubic spline method and a chapeau function method are compared in advecting a passive scalar. The methods are simple to use, computationally fast, and reasonably accurate. Little numerical dissipation is manifested by the schemes. In simple advection tests with equal mesh spacing, the chapeau function method maintains slightly more accurate peak values than the cubic spline method. In tests with unequal mesh spacing, the cubic spline method has less noise, but slightly more damping than the standard chapeau method has. Both cubic splines and chapeau functions can be used to solve the three-dimensional problem of gaseous emissions dispersion without excessive programing complexity or storage requirements. (10 diagrams, 39 references, 2 tables)

Unified treatment of coupled optical and acoustic phonons in piezoelectric cubic materials

DEFF Research Database (Denmark)

Willatzen, Morten; Wang, Zhong Lin

2015-01-01

A unified treatment of coupled optical and acoustic phonons in piezoelectric cubic materials is presented whereby the lattice displacement vector and the internal ionic displacement vector are found simultaneously. It is shown that phonon couplings exist in pairs only; either between the electric...... piezoelectricity in a cubic structured material slab. First, it is shown that isolated optical phonon modes generally cannot exist in piezoelectric cubic slabs. Second, we prove that confined acousto-optical phonon modes only exist for a discrete set of in-plane wave numbers in piezoelectric cubic slabs. Third...... potential and the lattice displacement coordinate perpendicular to the phonon wave vector or between the two other lattice displacement components. The former leads to coupled acousto-optical phonons by virtue of the piezoelectric effect. We then establish three new conjectures that entirely stem from...

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

Large crystal structure distortion in DyB6 studied by X-ray diffraction

International Nuclear Information System (INIS)

Granovsky, S.A.; Markosyan, A.S.

2003-01-01

A large magnetoelastic coupling induces a lattice distortion of a rhombohedral type in DyB 6 . Below the quadrupolar ordering temperature T Q =31 K the cubic and the distorted phases coexist. The cubic phase disappears at 23 K, which was identified as the magnetic ordering point T N . In the magnetic phase the distortion (dl/l) 111 increases monotonically with decreasing temperature and reaches the value of 9x10 -3 at 8 K, which is one of the largest value known for cubic compounds

Impurity Induced Phase Competition and Supersolidity

Science.gov (United States)

Karmakar, Madhuparna; Ganesh, R.

2017-12-01

Several material families show competition between superconductivity and other orders. When such competition is driven by doping, it invariably involves spatial inhomogeneities which can seed competing orders. We study impurity-induced charge order in the attractive Hubbard model, a prototypical model for competition between superconductivity and charge density wave order. We show that a single impurity induces a charge-ordered texture over a length scale set by the energy cost of the competing phase. Our results are consistent with a strong-coupling field theory proposed earlier in which superconducting and charge order parameters form components of an SO(3) vector field. To discuss the effects of multiple impurities, we focus on two cases: correlated and random distributions. In the correlated case, the CDW puddles around each impurity overlap coherently leading to a "supersolid" phase with coexisting pairing and charge order. In contrast, a random distribution of impurities does not lead to coherent CDW formation. We argue that the energy lowering from coherent ordering can have a feedback effect, driving correlations between impurities. This can be understood as arising from an RKKY-like interaction, mediated by impurity textures. We discuss implications for charge order in the cuprates and doped CDW materials such as NbSe2.

Binary interaction parameters for nonpolar systems with cubic equations of state: a theoretical approach 1. CO2/hydrocarbons using SRK equation of state

DEFF Research Database (Denmark)

Coutinho, João A.P.; Kontogeorgis, Georgios M.; Stenby, Erling H.

1994-01-01

This work shows that, when suitable theoretically based combining rules are used for the cross energy and cross co-volume parameters, cubic equations of state (EoS) with the van der Waals one-fluid mixing rules can adequately represent phase equilibria for the asymmetric CO2/hydrocarbon mixtures...... for the prediction of phase behavior of petroleum fluids. A brief theoretical analysis on the temperature dependency of the Kij interaction parameter is also presented....

Study of transformations by annealing of the body. Centred cubic {gamma} phase of uranium-molybdenum alloys; Etude des transformations par revenu de la phase {gamma} cubique centree des alliages uranium-molybdene

Energy Technology Data Exchange (ETDEWEB)

Mikailoff, H [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1959-06-15

By annealing at different temperatures, we have studied the transformations of the body centred cubic {gamma} phase for two alloys containing 6 and 10 per cent molybdenum by weight respectively. There is a return to the equilibrium state by formation of the stable {alpha} orthorhombic and {epsilon} ordered tetragonal phases, following two types of reaction: - pearlite transformation by nucleation and growth from the grain boundaries, preponderant when the annealing takes place at temperature above 400 deg. C, and identical for the two types of alloys. This reaction has already been studied by numerous authors, who have constructed the corresponding TTT curves, - transformation inside the grains of the quenched solid solution when annealing takes place at 400 deg. C or below: 6 per cent alloy - precipitation of fine a phase particles, followed by progressive ordering of the solid solution enriched in molybdenum, 10 per cent alloy - formation of small ordered regions and then a fine a phase precipitate. In the course of this work we have paid particular attention to the study of intragranular reactions after low-temperature annealing, the reactions involved in this case not having been explained up to the present. The {gamma} phase transformation has been studied by means of three techniques: micrography - microhardness tests - X-ray diffraction. (author) [French] Nous avons etudie les transformations par revenu a differentes temperatures, de la phase {gamma} cubique centree des alliages U-Mo trempes, pour deux alliages a 6 et a 10 pour cent de molybdene en poids. Il y a retour a l'etat d'equilibre par formation des phases stables {alpha} orthorhombique et quadratique ordonnee, suivant deux types de reactions: - transformation perlitique par germination et croissance a partir des joints de grains, preponderante lorsque le recuit a lieu a temperature superieure a 400 deg. C, et identique pour les deux types d'alliages. Cette reaction a deja ete etudiee par de nombreux

Investigation of phase stability in the scandia-zirconia; Investigacao da estabilidade de fases da zirconia-escandia

Energy Technology Data Exchange (ETDEWEB)

Grosso, Robson Lopes

2016-11-01

In this work, the phase stability of scandia-zirconia (ScSZ) system was investigated by the thermodynamic study of nanoparticles, within the range of 0 to 20 mol% Sc{sub 2}O{sub 3}, and by codoping of ZrO{sub 2}-10 mol% Sc{sub 2}O{sub 3} (10ScSZ) with Dy{sub 2}O{sub 3} and Nb{sub 2}O{sub 5}. The phase stability of ScSZ was evaluated based on thermodynamic data collected by water adsorption microcalorimetry and high temperature oxide melt solution. Nanostructured zirconia-scandia solid solutions were synthesized by coprecipitation method. Thermodynamic data were determined for ScSZ polymorph (monoclinic, tetragonal, cubic, rhombohedral β and γ) found by X-ray diffraction. This systemic work resulted in an unprecedented phase diagram at the nanoscale of particle size-composition. The effects of additives on 10ScSZ were investigated aiming to stabilize the cubic (c) structure at room temperature and to suppress the characteristic cubic-rhombohedral β phase transformation. Compositions were prepared by coprecipitation and solid state reaction. Materials were sintered by conventional and spark plasma sintering. Full stabilization of the cubic phase was attained by 1 mol% Dy{sub 2}O{sub 3} and 0.5 mol% Nb{sub 2}O{sub 5} additions. The smallest Nb{sub 2}O{sub 5} content required for cubic phase stabilization was attributed to liquid phase formation during sintering and to small ionic radius of Nb{sup 5+}. Results of high temperature X-ray diffraction and thermal analysis show suppression of the c-β transformation. Samples containing 0.5 mol% Nb{sub 2}O{sub 5} show total ionic conductivity similar to 10ScSZ without additives within a broad temperature range with high stability during 170 h at 600 °C. (author)

Polarization Change in Face-Centered Cubic Opal Films

Science.gov (United States)

Wolff, Christian; Romanov, Sergei; Küchenmeister, Jens; Peschel, Ulf; Busch, Kurt

2011-10-01

Artificial opals are a popular platform for investigating fundamental properties of Photonic Crystals (PhC). In this work, we provide a theoretical analysis of polarization-resolved transmission experiments through thin opal films. Despite the full cubic symmetry of the PhC, this system provides a very efficient mechanism for manipulating the polarization state of light. Based on band structure calculations and Bloch mode analysis, we find that this effect closely resembles classical birefringence. Due to the cubic symmetry, however, a description using tensorial quantities is not possible. This indicates fundamental limitations of effective material models for Photonic Crystals and demonstrates the importance of accurately modelling the microscopic geometry of such systems.

Phase boundary between cubic B1 and rhombohedral structures in (Mg,Fe)O magnesiowüstite determined by in situ X-ray diffraction measurements

Science.gov (United States)

Dymshits, Anna M.; Litasov, Konstantin D.; Shatskiy, Anton; Chanyshev, Artem D.; Podborodnikov, Ivan V.; Higo, Yuji

2018-01-01

The phase relations and equation of state of (Mg0.08Fe0.92)O magnesiowüstite (Mw92) have been studied using the Kawai-type high-pressure apparatus coupled with synchrotron radiation. To determine the phase boundary between the NaCl-type cubic (B1) and rhombohedral ( rB1) structures in Mw92, in situ X-ray observations were carried out at pressures of 0-35 GPa and temperatures of 300-1473 K. Au and MgO were used as the internal pressure markers and metallic Fe as oxygen fugacity buffer. The phase boundary between B1 and rB1 structures was described by a linear equation P (GPa) = 1.6 + 0.033 × T (K). The Clapeyron slope (d P/d T) determined in this study is close to that obtained at pressures above 70 GPa but steeper than that obtained for FeO. An addition of MgO to FeO structure expands the stability field of the rB1 phase to lower pressures and higher temperatures. Thus, the rB1 phase may be stabilized with respect to the B1 phase at a lower pressures. The pressure-volume-temperature equation of state of B1-Mw92 was determined up to 30 GPa and 1473 K. Fitting the hydrostatic compression data up to 30 GPa with the Birch-Murnaghan equation of state (EoS) yielded: unit cell volume ( V 0, T0), 79.23 ± 4 Å3; bulk modulus ( K 0, T0), 183 ± 4 GPa; its pressure derivative ( K' T ), 4.1 ± 0.4; (∂ K 0, T /∂ T) = -0.029 ± 0.005 GPa K‒1; a = 3.70 ± 0.27 × 10-5 K-1 and b = 0.47 ± 0.49 × 10-8 K-2, where α0, T = a + bT is the volumetric thermal expansion coefficient. The obtained bulk modulus of Mw92 is very close to the value expected for stoichiometric iron-rich (Mg,Fe)O. This result confirms the idea that the bulk modulus of (Mg,Fe)O is greatly affected by the actual defect structure, caused by either Mg2+ or vacancies.

Effect of Internal Pressure and Temperature on Phase Transitions in Perovskite Oxides: The Case of the Solid Oxide Fuel Cell Cathode Materials of the La2-xSrxCoTiO6 Series.

Science.gov (United States)

Gómez-Pérez, Alejandro; Hoelzel, Markus; Muñoz-Noval, Álvaro; García-Alvarado, Flaviano; Amador, Ulises

2016-12-19

The symmetry of the room-temperature (RT) structure of title compounds La 2-x Sr x CoTiO 6-δ changes with x, from P2 1 /n (0 ≤ x ≤ 0.2) to Pnma (0.3 ≤ x ≤ 0.5) and to R3̅c (0.6 ≤ x ≤ 1). For x = 1 the three pseudocubic cell parameters become very close suggesting a transition to a cubic structure for higher Sr contents. Similar phase transitions were expected to occur on heating, paralleling the effect of internal pressure induced by substitution of La 3+ by Sr 2+ . However, only some of these aforementioned transitions have been thermally induced. The symmetry-adapted modes formalism is used in the structural refinements and fitting of neutron diffraction data recorded from RT to 1273 K. Thus, for x = 1, the out-of-phase tilting of the BO 6 octahedra vanishes progressively on heating, and a cubic structure with Pm3̅m symmetry is found at 1073 K. For lower Sr contents this transition is predicted to occur far above the temperature limit of common experimental setups. The analysis of the evolution of the perovskite tolerance factor, t-factor, with both Sr content and temperature indicates that temperature has a limited ability to release structural stress and thus to enable transitions to more symmetric phases. This is particularly true when compared to the effect of internal pressure induced by substitution of La by Sr. The existence of phase transitions in materials for solid oxide fuel cells that are usually exposed to heating-cooling cycles may have a detrimental effect. This work suggests strategies to stabilize the high-symmetry high-temperature phase of perovskite oxides through internal-pressure chemically induced.

Rotation-limited growth of three-dimensional body-centered-cubic crystals.

Science.gov (United States)

Tarp, Jens M; Mathiesen, Joachim

2015-07-01

According to classical grain growth laws, grain growth is driven by the minimization of surface energy and will continue until a single grain prevails. These laws do not take into account the lattice anisotropy and the details of the microscopic rearrangement of mass between grains. Here we consider coarsening of body-centered-cubic polycrystalline materials in three dimensions using the phase field crystal model. We observe, as a function of the quenching depth, a crossover between a state where grain rotation halts and the growth stagnates and a state where grains coarsen rapidly by coalescence through rotation and alignment of the lattices of neighboring grains. We show that the grain rotation per volume change of a grain follows a power law with an exponent of -1.25. The scaling exponent is consistent with theoretical considerations based on the conservation of dislocations.

Pressure-induced phase transitions of multiferroic BiFeO3

OpenAIRE

XiaoLi, Zhang; Ye, Wu; Qian, Zhang; JunCai, Dong; Xiang, Wu; Jing, Liu; ZiYu, Wu; DongLiang, Chen

2013-01-01

Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2{\\theta}=7{\\deg} in the pressure ...

Spinor bose gases in cubic optical lattice

International Nuclear Information System (INIS)

Mobarak, Mohamed Saidan Sayed Mohamed

2014-01-01

In recent years the quantum simulation of condensed-matter physics problems has resulted from exciting experimental progress in the realm of ultracold atoms and molecules in optical lattices. In this thesis we analyze theoretically a spinor Bose gas loaded into a three-dimensional cubic optical lattice. In order to account for different superfluid phases of spin-1 bosons with a linear Zeeman effect, we work out a Ginzburg-Landau theory for the underlying spin-1 Bose-Hubbard model. To this end we add artificial symmetry-breaking currents to the spin-1 Bose-Hubbard Hamiltonian in order to break the global U (1) symmetry. With this we determine a diagrammatic expansion of the grand-canonical free energy up to fourth order in the symmetry-breaking currents and up to the leading non-trivial order in the hopping strength which is of first order. As a cross-check we demonstrate that the resulting grand-canonical free energy allows to recover the mean-field theory. Applying a Legendre transformation to the grand-canonical free energy, where the symmetry-breaking currents are transformed to order parameters, we obtain the effective Ginzburg-Landau action. With this we calculate in detail at zero temperature the Mott insulator-superfluid quantum phase boundary as well as condensate and particle number density in the superfluid phase. We find that both mean-field and Ginzburg-Landau theory yield the same quantum phase transition between the Mott insulator and superfluid phases, but the range of validity of the mean-field theory turns out to be smaller than that of the Ginzburg-Landau theory. Due to this finding we expect that the Ginzburg-Landau theory gives better results for the superfluid phase and, thus, we restrict ourselves to extremize only the effective Ginzburg-Landau action with respect to the order parameters. Without external magnetic field the superfluid phase is a polar (ferromagnetic) state for anti-ferromagnetic (ferromagnetic) interactions, i.e. only the

Total Positivity of the Cubic Trigonometric Bézier Basis

Directory of Open Access Journals (Sweden)

Xuli Han

2014-01-01

Full Text Available Within the general framework of Quasi Extended Chebyshev space, we prove that the cubic trigonometric Bézier basis with two shape parameters λ and μ given in Han et al. (2009 forms an optimal normalized totally positive basis for λ,μ∈(-2,1]. Moreover, we show that for λ=-2 or μ=-2 the basis is not suited for curve design from the blossom point of view. In order to compute the corresponding cubic trigonometric Bézier curves stably and efficiently, we also develop a new corner cutting algorithm.

Cubic rare-earth compounds: variants of the three-state Potts model

International Nuclear Information System (INIS)

Kim, D.; Levy, P.M.; Uffer, L.F.

1975-01-01

In appropriate cubic fields, rare-earth ions have sixfold degenerate ground states. When the angular momentum of the rare earth is large, the six levels are characterized by states that are directed along the cube edges. Within these states the angular momentum operators J/sub x/, J/sub y/, and J/sub z/ have particularly simple matrix representations. The projection of an isotropic pair coupling between the rare earths onto these sixfold degenerate states leads to an interaction Hamiltonian H = -I Σ/sub (ij)/ sigma/sub i/sigma/sub j/delta/sub l/sub i/sub l/sub j//, where sigma takes on the values +-1 and l the values x, y, and z. This interaction is a variant of the three-state Potts model. Magnetic and quadrupolar anisotropy field terms are added to the Hamiltonian and the symmetry properties of the phase diagram associated with this model are determined. For nonzero quadrupolar anisotropy fields, the model is shown to have the thermodynamic behavior of an Ising model. However, for zero fields a new symmetry appears and in the mean-field approximation the model has tricritical-like exponents. This simple model is able to account for the large specific-heat critical exponent α' = 1 / 2 which has been observed for holmium antimonide in zero external fields. To the extent that the mean-field approximation is an accurate guide, we predict there are many cubic rare-earth compounds which exhibit tricritical-like behavior in zero field. In addition, for pure quadrupole coupling between rare earths in the sixfold degenerate states, the interaction Hamiltonian is exactly the three-state Potts model. In the mean-field approximation this system has a first-order phase transition. However, a small quadrupolar anisotropy field is sufficient to drive the system to a wing critical point. The specific heat has a critical exponent of α = 2 / 3 or 1 depending on the path taken to approach this critical point. (auth)

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

International Nuclear Information System (INIS)

Feng Peng; Meng Qingchao

2009-01-01

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

Large crystal structure distortion in DyB{sub 6} studied by X-ray diffraction

Energy Technology Data Exchange (ETDEWEB)

Granovsky, S.A. E-mail: ser@plms.phys.msu.su; Markosyan, A.S

2003-03-01

A large magnetoelastic coupling induces a lattice distortion of a rhombohedral type in DyB{sub 6}. Below the quadrupolar ordering temperature T{sub Q}=31 K the cubic and the distorted phases coexist. The cubic phase disappears at 23 K, which was identified as the magnetic ordering point T{sub N}. In the magnetic phase the distortion (dl/l){sub 111} increases monotonically with decreasing temperature and reaches the value of 9x10{sup -3} at 8 K, which is one of the largest value known for cubic compounds.

Membrane fusion and inverted phases

International Nuclear Information System (INIS)

Ellens, H.; Siegel, D.P.; Alford, D.; Yeagle, P.L.; Boni, L.; Lis, L.J.; Quinn, P.J.; Bentz, J.

1989-01-01

We have found a correlation between liposome fusion kinetics and lipid phase behavior for several inverted phase forming lipids. N-Methylated dioleoylphosphatidylethanolamine (DOPE-Me), or mixtures of dioleoylphosphatidylethanolamine (DOPE) and dioleoylphosphatidylcholine (DOPC), will form an inverted hexagonal phase (HII) at high temperatures (above TH), a lamellar phase (L alpha) at low temperatures, and an isotropic/inverted cubic phase at intermediate temperatures, which is defined by the appearance of narrow isotropic 31 P NMR resonances. The phase behavior has been verified by using high-sensitivity DSC, 31 P NMR, freeze-fracture electron microscopy, and X-ray diffraction. The temperature range over which the narrow isotropic resonances occur is defined as delta TI, and the range ends at TH. Extruded liposomes (approximately 0.2 microns in diameter) composed of these lipids show fusion and leakage kinetics which are strongly correlated with the temperatures of these phase transitions. At temperatures below delta TI, where the lipid phase is L alpha, there is little or no fusion, i.e., mixing of aqueous contents, or leakage. However, as the temperature reaches delta TI, there is a rapid increase in both fusion and leakage rates. At temperatures above TH, the liposomes show aggregation-dependent lysis, as the rapid formation of HII phase precursors disrupts the membranes. We show that the correspondence between the fusion and leakage kinetics and the observed phase behavior is easily rationalized in terms of a recent kinetic theory of L alpha/inverted phase transitions. In particular, it is likely that membrane fusion and the L alpha/inverted cubic phase transition proceed via a common set of intermembrane intermediates

Application of Phase-Field Techniques to Hydraulically- and Deformation-Induced Fracture.

Energy Technology Data Exchange (ETDEWEB)

Culp, David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Miller, Nathan [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schweizer, Laura [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-08-01

Phase-field techniques provide an alternative approach to fracture problems which mitigate some of the computational expense associated with tracking the crack interface and the coalescence of individual fractures. The technique is extended to apply to hydraulically driven fracture such as would occur during fracking or CO₂ sequestration. Additionally, the technique is applied to a stainless steel specimen used in the Sandia Fracture Challenge. It was found that the phase-field model performs very well, at least qualitatively, in both deformation-induced fracture and hydraulically-induced fracture, though spurious hourglassing modes were observed during coupled hydralically-induced fracture. Future work would include performing additional quantitative benchmark tests and updating the model as needed.

INVESTIGATION OF CURVES SET BY CUBIC DISTRIBUTION OF CURVATURE

Directory of Open Access Journals (Sweden)

S. A. Ustenko

2014-03-01

Full Text Available Purpose. Further development of the geometric modeling of curvelinear contours of different objects based on the specified cubic curvature distribution and setpoints of curvature in the boundary points. Methodology. We investigate the flat section of the curvilinear contour generating under condition that cubic curvature distribution is set. Curve begins and ends at the given points, where angles of tangent slope and curvature are also determined. It was obtained the curvature equation of this curve, depending on the section length and coefficient c of cubic curvature distribution. The analysis of obtained equation was carried out. As well as, it was investigated the conditions, in which the inflection points of the curve are appearing. One should find such an interval of parameter change (depending on the input data and the section length, in order to place the inflection point of the curvature graph outside the curve section borders. It was determined the dependence of tangent slope of angle to the curve at its arbitrary point, as well as it was given the recommendations to solve a system of integral equations that allow finding the length of the curve section and the coefficient c of curvature cubic distribution. Findings. As the result of curves research, it is found that the criterion for their selection one can consider the absence of inflection points of the curvature on the observed section. Influence analysis of the parameter c on the graph of tangent slope angle to the curve showed that regardless of its value, it is provided the same rate of angle increase of tangent slope to the curve. Originality. It is improved the approach to geometric modeling of curves based on cubic curvature distribution with its given values at the boundary points by eliminating the inflection points from the observed section of curvilinear contours. Practical value. Curves obtained using the proposed method can be used for geometric modeling of curvilinear

Negative pressure driven valence instability of Eu in cubic Eu0.4La0.6Pd3

International Nuclear Information System (INIS)

Pandey, Abhishek; Mazumdar, Chandan; Ranganathan, R

2009-01-01

We report the change in the valency of Eu-ions in the binary intermetallic cubic compound EuPd 3 induced by La doping at rare-earth sites. Doping of La generates negative chemical pressure in the lattice, resulting in a significant increase of the lattice parameter without altering the simple-cubic structure of the compound. Results of dc-magnetic measurements suggest that this increase in the lattice parameter is associated with the valence transition of Eu-ions from Eu 3+ to a mixed-valent state. As Eu 2+ -ions possess a large magnetic moment, this valence transition significantly modifies the magnetic behavior of the compound. In contrast to introducing boron at the vacant body center site of the unit cell to change the valency of Eu-ions, as in the case of EuPd 3 B, our results suggest it can also be altered by doping a rare-earth ion of larger size at the lattice site of Eu in EuPd 3 .

Two-phase cross-flow-induced forces acting on a circular cylinder

International Nuclear Information System (INIS)

Hara, F.

1982-01-01

This paper clarifies the characteristics of unsteady flow-induced lift and drag forces acting on a circular cylinder immersed perpendicular to a two-phase bubbly air-water flow, in conjunction with Karman vortex shedding and pressure fluctuations. Experimental results presented show that Karman vortex shedding disappears over a certain value of air concentration in the two-phase flow. Related to this disappearance, flow-induced forces are rather small and periodical in low air concentration but become very large and random in higher air concentration. 7 refs

A local cubic smoothing in an adaptation mode

International Nuclear Information System (INIS)

Dikoussar, N.D.

2001-01-01

A new approach to a local curve approximation and the smoothing is proposed. The relation between curve points is defined using a special cross-ratio weight functions. The coordinates of three curve points are used as parameters for both the weight functions and the tree-point cubic model (TPS). A very simple in computing and stable to random errors cubic smoother in an adaptation mode (LOCUS) is constructed. The free parameter of TPS is estimated independently of the fixed parameters by recursion with the effective error suppression and can be controlled by the cross-ratio parameters. Efficiency and the noise stability of the algorithm are confirmed by examples and by comparison with other known non-parametric smoothers

Pressure-induced phase transitions of multiferroic BiFeO3

International Nuclear Information System (INIS)

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

2013-01-01

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

Cubic Crystal-Structured SnTe for Superior Li- and Na-Ion Battery Anodes.

Science.gov (United States)

Park, Ah-Ram; Park, Cheol-Min

2017-06-27

A cubic crystal-structured Sn-based compound, SnTe, was easily synthesized using a solid-state synthetic process to produce a better rechargeable battery, and its possible application as a Sn-based high-capacity anode material for Li-ion batteries (LIBs) and Na-ion batteries (NIBs) was investigated. The electrochemically driven phase change mechanisms of the SnTe electrodes during Li and Na insertion/extraction were thoroughly examined utilizing various ex situ analytical techniques. During Li insertion, SnTe was converted to Li 4.25 Sn and Li 2 Te; meanwhile, during Na insertion, SnTe experienced a sequential topotactic transition to Na x SnTe (x ≤ 1.5) and conversion to Na 3.75 Sn and Na 2 Te, which recombined into the original SnTe phase after full Li and Na extraction. The distinctive phase change mechanisms provided remarkable electrochemical Li- and Na-ion storage performances, such as large reversible capacities with high Coulombic efficiencies and stable cyclabilities with fast C-rate characteristics, by preparing amorphous-C-decorated nanostructured SnTe-based composites. Therefore, SnTe, with its interesting phase change mechanisms, will be a promising alternative for the oncoming generation of anode materials for LIBs and NIBs.

Interaction of antimicrobial peptides with lipid membranes

Energy Technology Data Exchange (ETDEWEB)

Hanulova, Maria

2008-12-15

This study aims to investigate the difference in the interaction of antimicrobial peptides with two classes of zwitterionic peptides, phosphatidylethanolamines (PE) and phosphatidylcholines (PC). Further experiments were performed on model membranes prepared from specific bacterial lipids, lipopolysaccharides (LPS) isolated from Salmonella minnesota. The structure of the lipid-peptide aqueous dispersions was studied by small-and wide-angle X-ray diffraction during heating and cooling from 5 to 85 C. The lipids and peptides were mixed at lipid-to-peptide ratios 10-10000 (POPE and POPC) or 2-50 (LPS). All experiments were performed at synchrotron soft condensed matter beamline A2 in Hasylab at Desy in Hamburg, Germany. The phases were identified and the lattice parameters were calculated. Alamethicin and melittin interact in similar ways with the lipids. Pure POPC forms only lamellar phases. POPE forms lamellar phases at low temperatures that upon heating transform into a highly curved inverse hexagonal phase. Insertion of the peptide induced inverse bicontinuous cubic phases which are an ideal compromise between the curvature stress and the packing frustration. Melittin usually induced a mixture of two cubic phases, Im3m and Pn3m, with a ratio of lattice parameters close to 1.279, related to the underlying minimal surfaces. They formed during the lamellar to hexagonal phase transition and persisted during cooling till the onset of the gel phase. The phases formed at different lipid-to-peptide ratios had very similar lattice parameters. Epitaxial relationships existed between coexisting cubic phases and hexagonal or lamellar phases due to confinement of all phases to an onion vesicle, a vesicle with several layers consisting of different lipid phases. Alamethicin induced the same cubic phases, although their formation and lattice parameters were dependent on the peptide concentration. The cubic phases formed during heating from the lamellar phase and their onset

Interaction of antimicrobial peptides with lipid membranes

International Nuclear Information System (INIS)

Hanulova, Maria

2008-12-01

This study aims to investigate the difference in the interaction of antimicrobial peptides with two classes of zwitterionic peptides, phosphatidylethanolamines (PE) and phosphatidylcholines (PC). Further experiments were performed on model membranes prepared from specific bacterial lipids, lipopolysaccharides (LPS) isolated from Salmonella minnesota. The structure of the lipid-peptide aqueous dispersions was studied by small-and wide-angle X-ray diffraction during heating and cooling from 5 to 85 C. The lipids and peptides were mixed at lipid-to-peptide ratios 10-10000 (POPE and POPC) or 2-50 (LPS). All experiments were performed at synchrotron soft condensed matter beamline A2 in Hasylab at Desy in Hamburg, Germany. The phases were identified and the lattice parameters were calculated. Alamethicin and melittin interact in similar ways with the lipids. Pure POPC forms only lamellar phases. POPE forms lamellar phases at low temperatures that upon heating transform into a highly curved inverse hexagonal phase. Insertion of the peptide induced inverse bicontinuous cubic phases which are an ideal compromise between the curvature stress and the packing frustration. Melittin usually induced a mixture of two cubic phases, Im3m and Pn3m, with a ratio of lattice parameters close to 1.279, related to the underlying minimal surfaces. They formed during the lamellar to hexagonal phase transition and persisted during cooling till the onset of the gel phase. The phases formed at different lipid-to-peptide ratios had very similar lattice parameters. Epitaxial relationships existed between coexisting cubic phases and hexagonal or lamellar phases due to confinement of all phases to an onion vesicle, a vesicle with several layers consisting of different lipid phases. Alamethicin induced the same cubic phases, although their formation and lattice parameters were dependent on the peptide concentration. The cubic phases formed during heating from the lamellar phase and their onset

Effect of cubic Dresselhaus interaction on the longitudinal optical conductivity of a spin-orbit coupled system

Science.gov (United States)

Cruz, Elmer; López-Bastidas, Catalina; Maytorena, Jesús A.

2018-03-01

We investigate the effect of the oft-neglected cubic terms of the Dresselhaus spin-orbit coupling on the longitudinal current response of a two-dimensional electron gas with both Rashba and linear Dresselhaus interactions. For a quantum well grown in the [001] direction, the changes caused by these nonlinear-in-momentum terms on the absorption spectrum become more notable under SU(2) symmetry conditions, when the Rashba and linear Dresselhaus coupling strengths are tuned to be equal. The longitudinal optical response no longer vanishes then and shows a strong dependence on the direction of the externally applied electric field, giving a signature of the relative size of several spin-orbit contributions. This anisotropic response arises from the nonisotropic splitting of the spin states induced by the interplay of Rashba and Dresselhaus couplings. However, the presence of cubic terms introduces characteristic spectral features and can modify the overall shape of the spectra for some values of the relative sizes of the spin-orbit parameters. We compare this behavior to the case of a sample with [110] crystal orientation which, under conditions of spin-preserving symmetry, has a collinear spin-orbit vector field that leads to vanishing conductivity, even in the presence of cubic terms. In addition to the control through the driven frequency or electrical gating, such a directional aspect of the current response suggests new ways of manipulation and supports the use of interband optics as a sensitive probe of spin-orbit mechanisms in semiconductor spintronics.

Cubic Invariant Spherical Surface Harmonics in Conjunction With Diffraction Strain Pole-Figures

NARCIS (Netherlands)

Brakman, C.M.

1986-01-01

Four kinds of cubic invariant spherical surface harmonics are introduced. It has been shown previously that these harmonics occur in the equations relating measured diffraction (line-shift) elastic strain and macro-stresses generating these strains for the case of textured cubic materials. As a

Carbon-covered Fe_3O_4 hollow cubic hierarchical porous composite as the anode material for lithium-ion batteries

International Nuclear Information System (INIS)

Chen, Shouhui; Zhou, Rihui; Chen, Yaqin; Fu, Yuanyuan; Li, Ping; Song, Yonghai; Wang, Li

2017-01-01

In this work, Prussian blue nanocrystals, a kind of cubic metal-organic frameworks, was firstly covered by a uniform layer of resorcinol-formaldehyde (RF) resin, and then followed with heat treatment at different pyrolysis temperatures. The effects of pyrolysis temperature on the morphologies, phase, pore size, and electrochemical performance of the pyrolysis products were studied in this work. The composite generated at 600 "∘C, FexC600, was a hollow cubic composite of Fe_3O_4 covered by a thin RF-derived carbon layer. The carbon layer on FexC600 was a robust and conductive protective layer, which can accommodate Fe_3O_4 NPs and withstand the huge volume change of Fe_3O_4 during the process of discharge and charge. When used as anodes for lithium-ion batteries, FexC600 showed excellent electrochemical performance. It delivered a discharge capacity of 1126 mAh g"−"1 with a coulombic efficiency of 98.8% at the current density of 100 mA g"−"1 after 100 times discharge/charge cycling. It even delivered a capacity of 492 mAh g"−"1 at the current density of 500 mA g"−"1. This cubic hollow composite would be a promising alternative anode material for lithium-ion batteries.

Solid solubility, phase transitions, thermal expansion, and compressibility in Sc{sub 1−x}Al{sub x}F{sub 3}

Energy Technology Data Exchange (ETDEWEB)

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

2015-02-15

With the goal of thermal expansion control, the synthesis and properties of Sc{sub 1−x}Al{sub x}F{sub 3} were investigated. The solubility limit of AlF{sub 3} in ScF{sub 3} at ∼1340 K is ∼50%. Solid solutions (x≤0.50) were characterized by synchrotron powder diffraction at ambient pressure between 100 and 900 K and at pressures <0.414 GPa while heating from 298 to 523 K. A phase transition from cubic to rhombohedral is observed. The transition temperature increases smoothly with Al{sup 3+} content, approaching 500 K at the solid solubility limit, and also upon compression at fixed Al{sup 3+} content. The slope of the pressure–temperature phase boundary is ∼0.5 K MPa{sup −1}, which is steep relative to that for most symmetry-lowering phase transitions in perovskites. The volume coefficient of thermal expansion (CTE) for the rhombohedral phase is strongly positive, but the cubic-phase CTE varies from negative (x<0.15) to near-zero (x=0.15) to positive (x>0.20) between ∼600 and 800 K. The cubic solid solutions elastically stiffen on heating, while Al{sup 3+} substitution causes softening at a given temperature. - Graphical abstract: The cubic-phase coefficient of thermal expansion for Sc{sub 1−x}Al{sub x}F{sub 3}(solubility limit ∼50% at ∼1340 K) becomes more positive with increased Al{sup 3+} substitution, but the average isothermal bulk modulus decreases (elastic softening). - Highlights: • The solubility limit of AlF{sub 3} in ScF{sub 3} at ∼1340 K is ∼50%. • The phase transition temperature of Sc{sub 1−x}Al{sub x}F{sub 3} increases smoothly with x. • The cubic-phase volume CTE varies from negative to positive with increasing x. • The cubic solid solutions elastically stiffen on heating. • Al{sup 3+} substitution causes softening at a given temperature.

Phase diagram of a Lennard-Jones solid

International Nuclear Information System (INIS)

Choi, Y.; Ree, T.; Ree, F.H.

1993-01-01

A phase diagram of a Lennard-Jones solid at kT/ε≥0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data

Photo-Induced Phase Transitions to Liquid Crystal Phases: Influence of the Chain Length from C8E4 to C14E4

Directory of Open Access Journals (Sweden)

Simone Techert

2009-09-01

Full Text Available Photo-induced phase transitions are characterized by the transformation from phase A to phase B through the absorption of photons. We have investigated the mechanism of the photo-induced phase transitions of four different ternary systems CiE4/alkane (i with n = 8, 10, 12, 14; cyclohexane/H2O. We were interested in understanding the effect of chain length increase on the dynamics of transformation from the microemulsion phase to the liquid crystal phase. Applying light pump (pulse/x-ray probe (pulse techniques, we could demonstrate that entropy and diffusion control are the driving forces for the kind of phase transition investigated.

Tunable photonic crystals with partial bandgaps from blue phase colloidal crystals and dielectric-doped blue phases.

Science.gov (United States)

Stimulak, Mitja; Ravnik, Miha

2014-09-07

Blue phase colloidal crystals and dielectric nanoparticle/polymer doped blue phases are demonstrated to combine multiple components with different symmetries in one photonic material, creating a photonic crystal with variable and micro-controllable photonic band structure. In this composite photonic material, one contribution to the band structure is determined by the 3D periodic birefringent orientational profile of the blue phases, whereas the second contribution emerges from the regular array of the colloidal particles or from the dielectric/nanoparticle-doped defect network. Using the planewave expansion method, optical photonic bands of the blue phase I and II colloidal crystals and related nanoparticle/polymer doped blue phases are calculated, and then compared to blue phases with no particles and to face-centred-cubic and body-centred-cubic colloidal crystals in isotropic background. We find opening of local band gaps at particular points of Brillouin zone for blue phase colloidal crystals, where there were none in blue phases without particles or dopants. Particle size and filling fraction of the blue phase defect network are demonstrated as parameters that can directly tune the optical bands and local band gaps. In the blue phase I colloidal crystal with an additionally doped defect network, interestingly, we find an indirect total band gap (with the exception of one point) at the entire edge of SC irreducible zone. Finally, this work demonstrates the role of combining multiple - by symmetry - differently organised components in one photonic crystal material, which offers a novel approach towards tunable soft matter photonic materials.

Induced Kerr effects and self-guided beams in quasi-phase-matched quadratic media [CBC4

DEFF Research Database (Denmark)

Clausen, Carl A. Balslev; Bang, Ole; Kivshar, Yuri S.

1997-01-01

We show that quasi-phase-matching of quadratic media induces Kerr effects, such as self- and cross-phase modulation, and leads to the existence of a novel class of solitary waves, QPM-solitons......We show that quasi-phase-matching of quadratic media induces Kerr effects, such as self- and cross-phase modulation, and leads to the existence of a novel class of solitary waves, QPM-solitons...

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Supersymmetric curvatons and phase-induced curvaton fluctuations

International Nuclear Information System (INIS)

McDonald, John

2004-01-01

We consider the curvaton scenario in the context of supersymmetry (SUSY) with gravity-mediated SUSY breaking. In the case of a large initial curvaton amplitude during inflation and a negative order H 2 correction to the mass squared term after inflation, the curvaton will be close to the minimum of its potential at the end of inflation. In this case the curvaton amplitude fluctuations will be damped due to oscillations around the effective minimum of the curvaton potential, requiring a large expansion rate during inflation in order to account for the observed energy density perturbations, in conflict with cosmic microwave background constraints. Here we introduce a new curvaton scenario, the phase-induced curvaton scenario, in which de Sitter fluctuations of the phase of a complex SUSY curvaton field induce an amplitude fluctuation that is unsuppressed even in the presence of a negative order H 2 correction and large initial curvaton amplitude. This scenario is closely related to the Affleck-Dine mechanism and a curvaton asymmetry is naturally generated in conjunction with the energy density perturbations. Cosmological energy density perturbations can be explained with an expansion rate H≅10 12 GeV during inflation

Magnetic ground states in nanocuboids of cubic magnetocrystalline anisotropy

Energy Technology Data Exchange (ETDEWEB)

Bonilla, F.J., E-mail: fbonilla@cicenergigune.com; Lacroix, L.-M.; Blon, T., E-mail: thomas.blon@insa-toulouse.fr

2017-04-15

Flower and easy-axis vortex states are well-known magnetic configurations that can be stabilized in small particles. However, <111> vortex (V<111>), i.e. a vortex state with its core axis along the hard-axis direction, has been recently evidenced as a stable configuration in Fe nanocubes of intermediate sizes in the flower/vortex transition. In this context, we present here extensive micromagnetic simulations to determine the different magnetic ground states in ferromagnetic nanocuboids exhibiting cubic magnetocrystalline anisotropy (MCA). Focusing our study in the single-domain/multidomain size range (10–50 nm), we showed that V<111> is only stable in nanocuboids exhibiting peculiar features, such as a specific size, shape and magnetic environment, contrarily to the classical flower and easy-axis vortex states. Thus, to track experimentally these V<111> states, one should focused on (i) nanocuboids exhibiting a nearly perfect cubic shape (size distorsion <12%) made of (ii) a material which combines a zero or positive MCA and a high saturation magnetization, such as Fe or FeCo; and (iii) a low magnetic field environment, V<111> being only observed in virgin or remanent states. - Highlights: • The <111> vortex is numerically determined in nanocubes of cubic anisotropy. • It constitutes an intermediate state in the single-domain limit. • Such a vortex can only be stabilized in perfect or slightly deformed nanocuboids. • It exists in nanocuboids made of materials with zero or positive cubic anisotropy. • The associated magnetization reversal is described by a rotation of the vortex axis.

Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound.

Science.gov (United States)

Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

2018-05-08

In order to explain the formation of low-temperature phases in stoichiometric Ni 2 MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.

Multicolor upconversion emission of dispersed ultrasmall cubic Sr2LuF7 nanocrystals synthesized by a solvothermal process

International Nuclear Information System (INIS)

Gong, Lunjun; Ma, Mo; Xu, Changfu; Li, Xujun; Wang, Suiping; Lin, Jianguo; Yang, Qibin

2013-01-01

Lanthanide (Ln 3+ ) doped Sr 2 LuF 7 (Ln 3+ =Er 3+ /Tm 3+ /Yb 3+ ) nanocrystals (NCs) were synthesized via a solvothermal process using oleate as stabilizing agent. The as-synthesized NCs with a mean diameter of sub-20 nm can be well dispersed in cyclohexane and show a pure cubic phase structure with space group Fm3 ¯ m. Following appropriate lanthanide ion doping, the NCs show intense red, green, blue and white-color upconversion emission (UC) under the excitation of a 980 nm laser. Predominant near-infrared UC can also be obtained in the Yb 3+ /Tm 3+ doped Sr 2 LuF 7 NCs. The energy transfer UC mechanisms for the fluorescent intensity were also investigated. The desirable property of the ultrasmall dispersed NCs makes them promising materials for the applications in miniaturized solid-state light sources, multicolor three-dimensional display devices and fluorescent labels for biomedical imaging. - Highlights: ► Cubic-structure (Fm3 ¯ m) Sr 2 LuF 7 nanocrystals were synthesized for the first time. ► Nanocrystals (sub-20 nm) with cubic or spherical shape can be well dispersed. ► By doping properly, the nanocrystals show intense multicolor upconversion. ► Predominant near-infrared upconversion can be obtained in Sr 2 LuF 7 nanocrystals. ► Upconversion mechanism for the fluorescent intensity is mainly energy transfer.

HRTEM investigation of orthorhombic phase in Mg-PSZ

International Nuclear Information System (INIS)

Liu, Z.W.; Spargo, A.E.C.; Hannink, R.H.J.

1997-01-01

Tetragonal, orthorhombic and monoclinic phases are only slight distortions of the cubic structure. Due to minor differences in unit cell parameters it is difficult to distinguish these phases only by high resolution images. However, using high resolution transmission electron microscopy (HRTEM) observation in combination with image simulation and digital Fourier transformation of HRTEM images, it was found that one tetragonal precipitate can be transformed to several orthorhombic domains with different orientations in MgO-partially-stabilized zirconia (Mg-PSZ). The lattice correspondence between two adjacent orthorhombic domains is such that their b axes are parallel, while their a axes are perpendicular to each other. Also it was found that cubic ZrO 2 could be transformed to orthorhombic ZrO 2 . 8 refs., 1 tab., 4 figs

Lupeol induces S-phase arrest and mitochondria-mediated ...

Indian Academy of Sciences (India)

48

Lupeol induces S-phase arrest and mitochondria-mediated apoptosis in cervical cancer cells. Nupoor Prasad1, Akash Sabarwal2, Umesh C. S. Yadav1, Rana P. Singh2,*. 1School of Life Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India. 2Cancer Biology Laboratory, School of Life Sciences, Jawaharlal ...

Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

Energy Technology Data Exchange (ETDEWEB)

Borghi, F.; Lenardi, C.; Podestà, A.; Milani, P., E-mail: pmilani@mi.infn.it [CIMAINA and Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Sogne, E. [CIMAINA and Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); European School of Molecular Medicine (SEMM), IFOM-IEO, Milano (Italy); Merlini, M. [Dipartimento di Scienze della Terra “Ardito Desio”, Università degli Studi di Milano, via Mangiagalli 32, 20133 Milano (Italy); Ducati, C. [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom)

2016-08-07

Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments.

Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

International Nuclear Information System (INIS)

Borghi, F.; Lenardi, C.; Podestà, A.; Milani, P.; Sogne, E.; Merlini, M.; Ducati, C.

2016-01-01

Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments.

Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

KAUST Repository

Borghi, F.

2016-08-05

Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments. Published by AIP Publishing.

Cluster-assembled cubic zirconia films with tunable and stable nanoscale morphology against thermal annealing

KAUST Repository

Borghi, F.; Sogne, Elisa; Lenardi, C.; Podestà , A.; Merlini, M.; Ducati, C.; Milani, P.

2016-01-01

Nanostructured zirconium dioxide (zirconia) films are very promising for catalysis and biotechnological applications: a precise control of the interfacial properties of the material at different length scales and, in particular, at the nanoscale, is therefore necessary. Here, we present the characterization of cluster-assembled zirconia films produced by supersonic cluster beam deposition possessing cubic structure at room temperature and controlled nanoscale morphology. We characterized the effect of thermal annealing in reducing and oxidizing conditions on the crystalline structure, grain dimensions, and topography. We highlight the mechanisms of film growth and phase transitions, which determine the observed interfacial morphological properties and their resilience against thermal treatments. Published by AIP Publishing.

Inhibition of autophagy enhances DNA damage-induced apoptosis by disrupting CHK1-dependent S phase arrest

Energy Technology Data Exchange (ETDEWEB)

Liou, Jong-Shian; Wu, Yi-Chen; Yen, Wen-Yen; Tang, Yu-Shuan [Institute of Cellular and Organismic Biology, Academia Sinica, Taipei 115, Taiwan, ROC (China); Kakadiya, Rajesh B.; Su, Tsann-Long [Institute of Biomedical Sciences, Academia Sinica, Taipei 115, Taiwan, ROC (China); Yih, Ling-Huei, E-mail: lhyih@gate.sinica.edu.tw [Institute of Cellular and Organismic Biology, Academia Sinica, Taipei 115, Taiwan, ROC (China)

2014-08-01

DNA damage has been shown to induce autophagy, but the role of autophagy in the DNA damage response and cell fate is not fully understood. BO-1012, a bifunctional alkylating derivative of 3a-aza-cyclopenta[a]indene, is a potent DNA interstrand cross-linking agent with anticancer activity. In this study, BO-1012 was found to reduce DNA synthesis, inhibit S phase progression, and induce phosphorylation of histone H2AX on serine 139 (γH2AX) exclusively in S phase cells. Both CHK1 and CHK2 were phosphorylated in response to BO-1012 treatment, but only depletion of CHK1, but not CHK2, impaired BO-1012-induced S phase arrest and facilitated the entry of γH2AX-positive cells into G2 phase. CHK1 depletion also significantly enhanced BO-1012-induced cell death and apoptosis. These results indicate that BO-1012-induced S phase arrest is a CHK1-dependent pro-survival response. BO-1012 also resulted in marked induction of acidic vesicular organelle (AVO) formation and microtubule-associated protein 1 light chain 3 (LC3) processing and redistribution, features characteristic of autophagy. Depletion of ATG7 or co-treatment of cells with BO-1012 and either 3-methyladenine or bafilomycin A1, two inhibitors of autophagy, not only reduced CHK1 phosphorylation and disrupted S phase arrest, but also increased cleavage of caspase-9 and PARP, and cell death. These results suggest that cells initiate S phase arrest and autophagy as pro-survival responses to BO-1012-induced DNA damage, and that suppression of autophagy enhances BO-1012-induced apoptosis via disruption of CHK1-dependent S phase arrest. - Highlights: • Autophagy inhibitors enhanced the cytotoxicity of a DNA alkylating agent, BO-1012. • BO-1012-induced S phase arrest was a CHK1-dependent pro-survival response. • Autophagy inhibition enhanced BO-1012 cytotoxicity via disrupting the S phase arrest.

Cubic and quartic planar differential systems with exact algebraic limit cycles

Directory of Open Access Journals (Sweden)

Ahmed Bendjeddou

2011-01-01

Full Text Available We construct cubic and quartic polynomial planar differential systems with exact limit cycles that are ovals of algebraic real curves of degree four. The result obtained for the cubic case generalizes a proposition of [9]. For the quartic case, we deduce for the first time a class of systems with four algebraic limit cycles and another for which nested configurations of limit cycles occur.

Conformal Interpolating Algorithm Based on Cubic NURBS in Aspheric Ultra-Precision Machining

International Nuclear Information System (INIS)

Li, C G; Zhang, Q R; Cao, C G; Zhao, S L

2006-01-01

Numeric control machining and on-line compensation for aspheric surface are key techniques in ultra-precision machining. In this paper, conformal cubic NURBS interpolating curve is applied to fit the character curve of aspheric surface. Its algorithm and process are also proposed and imitated by Matlab7.0 software. To evaluate the performance of the conformal cubic NURBS interpolation, we compare it with the linear interpolations. The result verifies this method can ensure smoothness of interpolating spline curve and preserve original shape characters. The surface quality interpolated by cubic NURBS is higher than by line. The algorithm is benefit to increasing the surface form precision of workpieces in ultra-precision machining

Cubic liquid crystalline nanoparticles containing a polysaccharide from Ulva fasciata with potent antihyperlipidaemic activity

Directory of Open Access Journals (Sweden)

Azza A. Matloub

2018-02-01

Full Text Available The present study involves the preparation of cubic liquid crystalline nanoparticles (cubsomes for liver targeting to assess the potential of a formulated bioactive polysaccharide isolated from the hot aqueous extract of Ulva fasciata as an alternative natural agent with anti-hyperlipidaemic activity. Cubosomal nanoparticles were prepared by disrupting the cubic gel phase of the polysaccharide and water in the presence of a surfactant. Different lipid matrices and stabilizers were tested. All the formulations were in the nanosize range and showed sufficient negative charge to inhibit the aggregation of the cubosomes. Drug entrapment efficiencies (EEs% were determined and in vitro release studies were performed. Transmission electron microscopy (TEM and differential scanning calorimetry were used to analyze the loaded cubosomal nanoparticles containing glyceryl monostearate (GMO 2.25 g, poloxamer 407 (0.25 g and 50 mg of the polysaccharide. A preclinical study comparing the cubic liquid crystalline nanoparticles containing polysaccharide to fluvastatin as a reference drug in hyperlipidaemic rats was conducted. The rats treated with the polysaccharide- loaded cubosomes showed significant decreases in total cholesterol (TC, triglycerides (TG and total lipid (TL compared to the untreated HL rats. In addition, oxidative stress and antioxidant biomarkers were measured in the HL rats. Compared to the untreated HL rats, the cubosome treated rats showed a significant reduction in malondialdehyde (MDA, whereas insignificant changes were detected in nitric oxide (NO, glutathione (GSH levels and total antioxidant capacity (TAC. Further, vascular and intercellular adhesion molecules (VCAM, ICAM, and myeloperoxidase were demonstrated. A histopathological examination was conducted to study the alterations in histopathological lesions and to document the biochemical results. In conclusion, this study demonstrates the superiority of using a natural lipid

A new f.c.c. phase in yttrium films

International Nuclear Information System (INIS)

Kaul, V.K.; Srivastava, O.N.

1976-01-01

A new polymorphic phase characterised by a face-centered cubic structure, with lattice parameter 5.83 +- 0.02A, has been identified in thin films of yttrium. Electron diffraction evidence and electrical resistivity measurements have been carried out in order to detect the new f.c.c. phase. (Auth.)

Dipaths and dihomotopies in a cubical complex

DEFF Research Database (Denmark)

Fajstrup, Lisbeth

2005-01-01

In the geometric realization of a cubical complex without degeneracies, a $\\Box$-set, dipaths and dihomotopies may not be combinatorial, i.e., not geometric realizations of combinatorial dipaths and equivalences. When we want to use geometric/topological tools to classify dipaths on the 1-skeleton...

Gravitationally induced neutrino oscillation phases in static spacetimes

International Nuclear Information System (INIS)

Bhattacharya, T.; Habib, S.; Mottola, E.

1999-01-01

We critically examine the recent claim of a 'new effect' of gravitationally induced quantum mechanical phases in neutrino oscillations. Because this claim has generated some discussion in the literature we present here a straightforward calculation of the phase and clarify some of the conceptual issues involved, particularly in relation to the equivalence principle. When expressed in terms of the asymptotic energy of the neutrinos E and Schwarzschild radial coordinates r, the lowest order at which such a gravitational effect appears is (GMΔm 4 /ℎE 3 )ln(r B /r A ). copyright 1999 The American Physical Society

Pd@Au core-shell nanocrystals with concave cubic shapes: kinetically controlled synthesis and electrocatalytic properties.

Science.gov (United States)

Zhang, Ling; Niu, Wenxin; Zhao, Jianming; Zhu, Shuyun; Yuan, Yali; Hua, Lianzhe; Xu, Guobao

2013-01-01

A new type of concave cubic Pd@Au core-shell nanocrystals is synthesized through a kinetically controlled growth process. Pd nanocubes of 56 nm are used as the inner core, and CTAC and Br(-) are used as the capping agent and selective adsorbent, respectively. A suitable ratio of HAuCl4 and cubic Pd seeds and the presence of Br(-) anions are critical to the growth of the concave cubic Pd@Au core-shell nanocrystals. The fast deposition rate on the corners of the cubic Pd seeds promotes the overgrowth of the Au outer shell along the direction, leading to the formation of concave cubic nanostructures. The reduction process is monitored by the surface plasmon resonance spectra of the nanocrystals, and the extinction band became broader and red shifted as the nanocrystals became larger. The electrocatalytic properties of the concave cubic Pd@Au core-shell nanocrystals were investigated with the cathodic electrochemiluminescence reaction of luminol and H2O2. A possible electrocatalytic mechanism was proposed and analyzed.

Hydrogen-Induced Delayed Cracking in TRIP-Aided Lean-Alloyed Ferritic-Austenitic Stainless Steels

Directory of Open Access Journals (Sweden)

Suvi Papula

2017-06-01

Full Text Available Susceptibility of three lean-alloyed ferritic-austenitic stainless steels to hydrogen-induced delayed cracking was examined, concentrating on internal hydrogen contained in the materials after production operations. The aim was to study the role of strain-induced austenite to martensite transformation in the delayed cracking susceptibility. According to the conducted deep drawing tests and constant load tensile testing, the studied materials seem not to be particularly susceptible to delayed cracking. Delayed cracks were only occasionally initiated in two of the materials at high local stress levels. However, if a delayed crack initiated in a highly stressed location, strain-induced martensite transformation decreased the crack arrest tendency of the austenite phase in a duplex microstructure. According to electron microscopy examination and electron backscattering diffraction analysis, the fracture mode was predominantly cleavage, and cracks propagated along the body-centered cubic (BCC phases ferrite and α’-martensite. The BCC crystal structure enables fast diffusion of hydrogen to the crack tip area. No delayed cracking was observed in the stainless steel that had high austenite stability. Thus, it can be concluded that the presence of α’-martensite increases the hydrogen-induced cracking susceptibility.

S-wave kaon-nucleon phase shifts with instanton induced effects

International Nuclear Information System (INIS)

Lemaire, S.; Labarsouque, J.; Silvestre-Brac, B.

2003-01-01

The kaon-nucleon S-wave phase shifts have been calculated, for both isospin channels I=0 and I=1, in the framework of a semirelativistic quark potential model which includes an instanton induced force. The agreement with experimental phase shifts is poor essentially because of a dominant attraction coming from instantons. The low-energy behaviour of S-wave phase shifts, for I=0 and I=1 channels, obtained in the kaon-nucleon system is characteristic of a potential which can produce one loosely bound state

S-wave kaon-nucleon phase shifts with instanton induced effects

Energy Technology Data Exchange (ETDEWEB)

Lemaire, S. E-mail: lemaire@cenbg.in2p3.fr; Labarsouque, J.; Silvestre-Brac, B

2003-09-22

The kaon-nucleon S-wave phase shifts have been calculated, for both isospin channels I=0 and I=1, in the framework of a semirelativistic quark potential model which includes an instanton induced force. The agreement with experimental phase shifts is poor essentially because of a dominant attraction coming from instantons. The low-energy behaviour of S-wave phase shifts, for I=0 and I=1 channels, obtained in the kaon-nucleon system is characteristic of a potential which can produce one loosely bound state.

Integrated-fin gasket for palm cubic-anvil high pressure apparatus

Energy Technology Data Exchange (ETDEWEB)

Cheng, J.-G. [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Matsubayashi, K.; Nagasaki, S.; Hisada, A.; Hirayama, T.; Uwatoko, Y. [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Hedo, M. [Faculty of Science, University of Ryukyus, Senbaru, Nishihara, Okinawa 903-0213 (Japan); Kagi, H. [Graduate School of Science, University of Tokyo, 7-3-1, Hongo Bunkyo-Ku, Tokyo 113-0033 (Japan)

2014-09-15

We described an integrated-fin gasket technique for the palm cubic-anvil apparatus specialized for the high-pressure and low-temperature measurements. By using such a gasket made from the semi-sintered MgO ceramics and the tungsten-carbide anvils of 2.5 mm square top, we successfully generate pressures over 16 GPa at both room and cryogenic temperatures down to 0.5 K. We observed a pressure self-increment for this specific configuration and further characterized the thermally induced pressure variation by monitoring the antiferromagnetic transition temperature of chromium up to 12 GPa. In addition to enlarge the pressure capacity, such a modified gasket also improves greatly the surviving rate of electrical leads hanging the sample inside a Teflon capsule filled with the liquid pressure-transmitting medium. These improvements should be attributed to the reduced extrusion of gasket materials during the initial compression.

Size effect on deformation twinning in face-centred cubic single crystals: Experiments and modelling

International Nuclear Information System (INIS)

Liang, Z.Y.; De Hosson, J.T.M.; Huang, M.X.

2017-01-01

In addition to slip by dislocation glide, deformation twinning in small-sized metallic crystals also exhibits size effect, namely the twinning stress increases with decreasing sample size. In order to understand the underpinning mechanisms responsible for such effect, systematic experiments were carried out on the small-sized single-crystalline pillars of a twinning-induced plasticity steel with a face-centred cubic structure. The flow stress increases considerably with decreasing pillar diameter from 3 to 0.5 μm, demonstrating a substantial size effect with a power exponent of 0.43. Detailed microstructural characterization reveals that the plastic deformation of the present pillars is dominant by twinning, primarily via twin growth, indicating that the size effect should be related to deformation twinning instead of slip by dislocation glide. Subsequent modelling works indicate that twinning can be accomplished by the dissociation of the ion-radiation-induced vacancy Frank loops in the damaged subsurface layer of the pillars, and the size effect is attributed to the ion-radiation-induced compressive stress in the subsurface layer, which decreases with pillar diameter.

Radiation-induced phase transformation in ferromagnetic perovskite

Energy Technology Data Exchange (ETDEWEB)

Podsekin, A K; Dem' yanov, V V; Ivanova, V V; Venevtsev, Yu N [Nauchno-Issledovatel' skij Fiziko-Khimicheskij Inst., Moscow (USSR)

1976-12-01

An effect of neutron irradiation inducing a phase transition in ferromagnetic perovskite, Sr/sub 0.3/La/sub 0.7/MnO/sub 3/, has been discovered and studied. It is shown that a change in the Curie temperature is proportional to the dose of reactor irradiation. A decrease in the temperature of the phase transition with the concentration of radiation defects is accompanied by an increase in the electrical specific resistance and a change in the initial lattice parameters. It is shown that the radiation shift is due to at least two causes, viz. to an increase in the parameters of the elementary cell and the growth of the electrical specific resistance as a result of bounded electron states' forming on the radiation defects.

Exact Calculation of the Thermodynamics of Biomacromolecules on Cubic Recursive Lattice.

Science.gov (United States)

Huang, Ran

The thermodynamics of biomacromolecules featured as foldable polymer with inner-linkage of hydrogen bonds, e. g. protein, RNA and DNA, play an impressive role in either physical, biological, and polymer sciences. By treating the foldable chains to be the two-tolerate self-avoiding trails (2T polymer), abstract lattice modeling of these complex polymer systems to approach their thermodynamics and subsequent bio-functional properties have been developed for decades. Among these works, the calculations modeled on Bethe and Husimi lattice have shown the excellence of being exactly solvable. Our project extended this effort into the 3D situation, i.e. the cubic recursive lattice. The preliminary exploration basically confirmed others' previous findings on the planar structure, that we have three phases in the grand-canonical phase diagram, with a 1st order transition between non-polymerized and polymer phases, and a 2nd order transition between two distinguishable polymer phases. However the hydrogen bond energy J, stacking energy ɛ, and chain rigidity energy H play more vigorous effects on the thermal behaviors, and this is hypothesized to be due to the larger number of possible configurations provided by the complicated 3D model. By the so far progress, the calculation of biomacromolecules may be applied onto more complex recursive lattices, such as the inhomogeneous lattice to describe the cross-dimensional situations, and beside the thermal properties of the 2T polymers, we may infer some interesting insights of the mysterious folding problem itself. National Natural Science Foundation of China.

3D confocal imaging in CUBIC-cleared mouse heart

Energy Technology Data Exchange (ETDEWEB)

Nehrhoff, I.; Bocancea, D.; Vaquero, J.; Vaquero, J.J.; Lorrio, M.T.; Ripoll, J.; Desco, M.; Gomez-Gaviro, M.V.

2016-07-01

Acquiring high resolution 3D images of the heart enables the ability to study heart diseases more in detail. Here, the CUBIC (clear, unobstructed brain imaging cocktails and computational analysis) clearing protocol was adapted for thick mouse heart sections to increase the penetration depth of the confocal microscope lasers into the tissue. The adapted CUBIC clearing of the heart lets the antibody penetrate deeper into the tissue by a factor of five. The here shown protocol enables deep 3D highresolution image acquisition in the heart. This allows a much more accurate assessment of the cellular and structural changes that underlie heart diseases. (Author)

Eisenstein Series Identities Involving the Borweins' Cubic Theta Functions

Directory of Open Access Journals (Sweden)

Ernest X. W. Xia

2012-01-01

Full Text Available Based on the theories of Ramanujan's elliptic functions and the (p, k-parametrization of theta functions due to Alaca et al. (2006, 2007, 2006 we derive certain Eisenstein series identities involving the Borweins' cubic theta functions with the help of the computer. Some of these identities were proved by Liu based on the fundamental theory of elliptic functions and some of them may be new. One side of each identity involves Eisenstein series, the other products of the Borweins' cubic theta functions. As applications, we evaluate some convolution sums. These evaluations are different from the formulas given by Alaca et al.

3D confocal imaging in CUBIC-cleared mouse heart

International Nuclear Information System (INIS)

Nehrhoff, I.; Bocancea, D.; Vaquero, J.; Vaquero, J.J.; Lorrio, M.T.; Ripoll, J.; Desco, M.; Gomez-Gaviro, M.V.

2016-01-01

Acquiring high resolution 3D images of the heart enables the ability to study heart diseases more in detail. Here, the CUBIC (clear, unobstructed brain imaging cocktails and computational analysis) clearing protocol was adapted for thick mouse heart sections to increase the penetration depth of the confocal microscope lasers into the tissue. The adapted CUBIC clearing of the heart lets the antibody penetrate deeper into the tissue by a factor of five. The here shown protocol enables deep 3D highresolution image acquisition in the heart. This allows a much more accurate assessment of the cellular and structural changes that underlie heart diseases. (Author)

Mechanically induced atomic disorder and phase transformations. Doctoral thesis

Energy Technology Data Exchange (ETDEWEB)

Limei, D

1992-11-30

The study shows the possibilities of preparing alloys in various metastable configurations by the simple technique of ball milling. Firstly, chapter 2 gives the description of experimental techniques. In chapter 3, evidence of atomic anti-site disordering in A15-structure superconducting compounds Nb3Sn and Nb3Au during an early stage of milling is demonstrated. Chapter 4 represents the experimental results on the B2-structure magnetic compounds CoGa and CoAl upon mechanical impact. These compounds are well known for their particular type of atomic disorder, namely triple-defect disorder. Various examples of experimental evidence of phase transformations induced by mechanical grinding are presented in chapter 5. Section 5.2 gives an example of amorphization induced by mechanical attrition in the intermetallic compound Ni3Sn. Section 5.3 shows the milling experiment of the intermetallic compound V3 Ga. In section 5.4, for the first time, the observation of a phase transformation to a high-temperature phase with a complex structure will be demonstrated for the intermetallic compound Co3Sn2. In the last chapter, detailed studies on the intermetallic Nb-Au binary compounds for a variety of compositions are presented.

Tailoring the light absorption of Ag-PZT thin films by controlling the growth of hexagonal- and cubic-phase Ag nanoparticles

Science.gov (United States)

Hu, Tao; Wang, Zongrong; Ma, Ning; Du, Piyi

2017-12-01

PbZr0.52Ti0.48O3 thin films containing hexagonal and cubic Ag nanoparticles (Ag NPs) of various sizes were prepared using the sol-gel technique. During the aging process, Ag ions were photo-reduced to form hexagonal Ag NPs. These NPs were uniform in size, and their uniformity was maintained in the thin films during the heat treatment process. Both the total volume and average size of the hexagonal Ag NPs increased with an increasing Ag ion concentration from 0.02 to 0.08 mol l-1. Meanwhile, the remaining Ag ions were reduced to form unstable Ag-Pb alloy particles with Pb ions during the early heating stage. During subsequent heat treatment, these alloys decomposed to form cubic Ag NPs in the thin films. The absorption range of the thin films, quantified as the full width at half maximum in the ultraviolet-visible absorption spectrum, expanded from 6.3 × 1013 Hz (390-425 nm) to 8.4 × 1013 Hz (383-429 nm) as the Ag NPs/PZT ratio increased from 0.2 to 0.8. This work provides an effective way to broaden the absorption range and enhance the optical properties of such films.

Tailoring the light absorption of Ag-PZT thin films by controlling the growth of hexagonal- and cubic-phase Ag nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Hu, Tao; Wang, Zongrong; Ma, Ning; Du, Piyi [Zhejiang University, State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Hangzhou (China)

2017-12-15

PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} thin films containing hexagonal and cubic Ag nanoparticles (Ag NPs) of various sizes were prepared using the sol-gel technique. During the aging process, Ag ions were photo-reduced to form hexagonal Ag NPs. These NPs were uniform in size, and their uniformity was maintained in the thin films during the heat treatment process. Both the total volume and average size of the hexagonal Ag NPs increased with an increasing Ag ion concentration from 0.02 to 0.08 mol l{sup -1}. Meanwhile, the remaining Ag ions were reduced to form unstable Ag-Pb alloy particles with Pb ions during the early heating stage. During subsequent heat treatment, these alloys decomposed to form cubic Ag NPs in the thin films. The absorption range of the thin films, quantified as the full width at half maximum in the ultraviolet-visible absorption spectrum, expanded from 6.3 x 10{sup 13} Hz (390-425 nm) to 8.4 x 10{sup 13} Hz (383-429 nm) as the Ag NPs/PZT ratio increased from 0.2 to 0.8. This work provides an effective way to broaden the absorption range and enhance the optical properties of such films. (orig.)

Reducing depth induced spherical aberration in 3D widefield fluorescence microscopy by wavefront coding using the SQUBIC phase mask

Science.gov (United States)

Patwary, Nurmohammed; Doblas, Ana; King, Sharon V.; Preza, Chrysanthe

2014-03-01

Imaging thick biological samples introduces spherical aberration (SA) due to refractive index (RI) mismatch between specimen and imaging lens immersion medium. SA increases with the increase of either depth or RI mismatch. Therefore, it is difficult to find a static compensator for SA1. Different wavefront coding methods2,3 have been studied to find an optimal way of static wavefront correction to reduce depth-induced SA. Inspired by a recent design of a radially symmetric squared cubic (SQUBIC) phase mask that was tested for scanning confocal microscopy1 we have modified the pupil using the SQUBIC mask to engineer the point spread function (PSF) of a wide field fluorescence microscope. In this study, simulated images of a thick test object were generated using a wavefront encoded engineered PSF (WFEPSF) and were restored using space-invariant (SI) and depth-variant (DV) expectation maximization (EM) algorithms implemented in the COSMOS software4. Quantitative comparisons between restorations obtained with both the conventional and WFE PSFs are presented. Simulations show that, in the presence of SA, the use of the SIEM algorithm and a single SQUBIC encoded WFE-PSF can yield adequate image restoration. In addition, in the presence of a large amount of SA, it is possible to get adequate results using the DVEM with fewer DV-PSFs than would typically be required for processing images acquired with a clear circular aperture (CCA) PSF. This result implies that modification of a widefield system with the SQUBIC mask renders the system less sensitive to depth-induced SA and suitable for imaging samples at larger optical depths.

Amplitude and phase control of trichromatic electromagnetically induced transparency

International Nuclear Information System (INIS)

Hu Xiangming; Zou Jinhua; Li Xing; Du Dan; Cheng Guangling

2005-01-01

We study the dependence of absorption and dispersion spectra on amplitudes and phases of the driving fields in multiple electromagnetically induced transparency. For this purpose we consider trichromatic excitation in a three-level Λ atomic system, in which a trichromatic control laser and a monochromatic probe laser are applied to two different transitions, respectively. We numerically calculate the absorption and dispersion spectra. Two characteristic features are found. Firstly, the central transparency can be made to appear or to disappear by utilizing the amplitudes and phases of the driving components. Secondly, so long as we fix the sum of two relative phases of two sideband excitation components to the central component, the absorption and dispersion spectra keep their own lineshapes unchanged no matter how we vary the respective relative phases

Electric field-induced phase transitions in Li-modified Na{sub 0.5}K{sub 0.5}NbO{sub 3} at the polymorphic phase boundary

Energy Technology Data Exchange (ETDEWEB)

Iamsasri, Thanakorn; Jones, Jacob L., E-mail: jacobjones@ncsu.edu [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States); Tutuncu, Goknur [Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States); Uthaisar, Chunmanus; Pojprapai, Soodkhet [School of Ceramic Engineering, Institute of Engineering, Suranaree University of Technology, Nakorn Ratchasima 30000 (Thailand); Wongsaenmai, Supattra [Program in Materials Science, Faculty of Science, Maejo University, Chiang Mai 50290 (Thailand)

2015-01-14

The electric field-induced phase transitions in Li-modified Na{sub 0.5}K{sub 0.5}NbO{sub 3} at the polymorphic phase boundary (PPB) were observed using in situ X-ray diffraction. The ratio of monoclinic to tetragonal phase fraction was used as an indicator of the extent and reversibility of the phase transitions. The reversibility of the phase transition was greater in compositions further from the PPB. These results demonstrate that the field-induced phase transition is one of the origins of high piezoelectric properties in lead-free ferroelectric materials.

Phase composition and microstructure of WC-Co alloys obtained by selective laser melting

Science.gov (United States)

Khmyrov, Roman S.; Shevchukov, Alexandr P.; Gusarov, Andrey V.; Tarasova, Tatyana V.

2018-03-01

Phase composition and microstructure of initial WC, BK8 (powder alloy 92 wt.% WC-8 wt.% Co), Co powders, ball-milled powders with four different compositions (1) 25 wt.% WC-75 wt.% Co, (2) 30 wt.% BK8-70 wt.% Co, (3) 50 wt.% WC-50 wt.% Co, (4) 94 wt.% WC-6 wt.% Co, and bulk alloys obtained by selective laser melting (SLM) from as-milled powders in as-melted state and after heat treatment were investigated by scanning electron microscopy and X-ray diffraction analysis. Initial and ball-milled powders consist of WC, hexagonal α-Co and face-centered cubic β-Co. The SLM leads to the formation of major new phases W3Co3C, W4Co2C and face-centered cubic β-Co-based solid solution. During the heat treatment, there occurs partial decomposition of the face-centered cubic β-Co-based solid solution with the formation of W2C and hexagonal α-Co solid solution. The microstructure of obtained bulk samples, in general, corresponds to the observed phase composition.

Cubic interaction in extended theories of massless higher-spin fields

Energy Technology Data Exchange (ETDEWEB)

Fradkin, E S; Vasiliev, M A

1987-08-17

A cubic interaction of all massless higher-spin fields with s greater than or equal to 1 is constructed, based on the extended higher-spin superalgebras suggested previously by one of us (M.V.). This interaction incorporates gravitational and Yang-Mills interactions of massless higher-spin fields, which turn out to be consistent in the cubic order. An essential novel feature of the gravitational higher-spin interaction is its non-analyticity in the cosmological constant. An explicit form is found for deformed higher-spin gauge transformations leaving the action invariant.

Preparation and Characterization of Membranes Formed by Nonsolvent Induced Phase Separation: A Review

KAUST Repository

Guillen, Gregory R.

2011-04-06

The methods and mechanisms of nonsolvent induced phase separation have been studied for more than fifty years. Today, phase inversion membranes are widely used in numerous chemical industries, biotechnology, and environmental separation processes. The body of knowledge has grown exponentially in the past fifty years, which suggests the need for a critical review of the literature. Here we present a review of nonsolvent induced phase separation membrane preparation and characterization for many commonly used membrane polymers. The key factors in membrane preparation discussed include the solvent type, polymer type and concentration, nonsolvent system type and composition, additives to the polymer solution, and film casting conditions. A brief introduction to membrane characterization is also given, which includes membrane porosity and pore size distribution characterization, membrane physical and chemical properties characterization, and thermodynamic and kinetic evaluation of the phase inversion process. One aim of this review is to lay out the basics for selecting polymer solvent nonsolvent systems with appropriate film casting conditions to produce membranes with the desired performance, morphology, and stability, and to choose the proper way to characterize these properties of nonsolvent induced phase inversion membranes. © 2011 American Chemical Society.

Magnetic phase transition in 2 nm NixCu1-x (0 ≤ x ≤ 1) clusters

KAUST Repository

Mokkath, Junais Habeeb

2014-04-17

NixCu1-x (0 ≤ x ≤ 1) clusters with a diameter of 2 nm (459 atoms) are modeled by a combination of basin hopping global sampling and reoptimization within spin-polarized density functional theory. The favorable structures for different Ni/Cu ratios are obtained by probing the energy landscape of face-centered cubic clusters. A sharp phase transition from nonmagnetic to ferromagnetic behavior is discovered above x = 0.4 and explained in terms of the distribution of the Ni atoms in the clusters. Small Cu magnetic moments are induced by proximity. © 2014 American Chemical Society.

Cubic AlGaN/GaN structures for device application

Energy Technology Data Exchange (ETDEWEB)

Schoermann, Joerg

2007-05-15

The aim of this work was the growth and the characterization of cubic GaN, cubic AlGaN/GaN heterostructures and cubic AlN/GaN superlattice structures. Reduction of the surface and interface roughness was the key issue to show the potential for the use of cubic nitrides in futur devices. All structures were grown by plasma assisted molecular beam epitaxy on free standing 3C-SiC (001) substrates. In situ reflection high energy electron diffraction was first investigated to determine the Ga coverage of c-GaN during growth. Using the intensity of the electron beam as a probe, optimum growth conditions were found when a 1 monolayer coverage is formed at the surface. GaN samples grown under these conditions reveal excellent structural properties. On top of the c-GaN buffer c-AlGaN/GaN single and multiple quantum wells were deposited. The well widths ranged from 2.5 to 7.5 nm. During growth of Al{sub 0.15}Ga{sub 0.85}N/GaN quantum wells clear reflection high energy electron diffraction oscillations were observed indicating a two dimensional growth mode. We observed strong room-temperature, ultraviolet photoluminescence at about 3.3 eV with a minimum linewidth of 90 meV. The peak energy of the emission versus well width is reproduced by a square-well Poisson- Schroedinger model calculation. We found that piezoelectric effects are absent in c-III nitrides with a (001) growth direction. Intersubband transition in the wavelength range from 1.6 {mu}m to 2.1 {mu}m was systematically investigated in AlN/GaN superlattices (SL), grown on 100 nm thick c-GaN buffer layers. The SLs consisted of 20 periods of GaN wells with a thickness between 1.5 nm and 2.1 nm and AlN barriers with a thickness of 1.35 nm. The first intersubband transitions were observed in metastable cubic III nitride structures in the range between 1.6 {mu}m and 2.1 {mu}m. (orig.)

Proton dynamics and the phase diagram of dense water ice.

Science.gov (United States)

Hernandez, J-A; Caracas, R

2018-06-07

All the different phases of water ice between 2 GPa and several megabars are based on a single body-centered cubic sub-lattice of oxygen atoms. They differ only by the behavior of the hydrogen atoms. In this study, we investigate the dynamics of the H atoms at high pressures and temperatures in water ice from first-principles molecular dynamics simulations. We provide a detailed analysis of the O-H⋯O bonding dynamics over the entire stability domain of the body-centered cubic (bcc) water ices and compute transport properties and vibrational density-of-states. We report the first ab initio evidence for a plastic phase of water and we propose a coherent phase diagram for bcc water ices compatible with the two groups of melting curves and with the multiple anomalies reported in ice VII around 15 GPa.

Laser-induced partial oxidation of cyclohexane in liquid phase

International Nuclear Information System (INIS)

Oshima, Y.; Wu, X.W.; Koda, S.

1995-01-01

A laser-induced partial oxidation of cyclohexane was studied in the liquid phase. With KrF excimer laser (248 nm) irradiation to neat liquid cyclohexane in which O 2 was dissolved, cyclohexanol and cyclohexanone were obtained with very high selectivities, together with cyclohexane as a minor product. Radical recombination reactions to produce dicyclohexyl ether and bicyclohexyl also took place, while these products were not observed in the gas phase reaction. These experimental results were considered to be due not only to higher concentration of cyclohexane but to the cage effect in the liquid phase oxidation. To clarify the reaction progress including the photoabsorption process, the effects of laser intensity and O 2 pressure on product distribution were studied. (author)

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

Science.gov (United States)

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

2015-03-31

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

Synthesis of nano-scale fast ion conducting cubic Li7La3Zr2O12.

Science.gov (United States)

Sakamoto, Jeff; Rangasamy, Ezhiylmurugan; Kim, Hyunjoung; Kim, Yunsung; Wolfenstine, Jeff

2013-10-25

A solution-based process was investigated for synthesizing cubic Li7La3Zr2O12 (LLZO), which is known to exhibit the unprecedented combination of fast ionic conductivity, and stability in air and against Li. Sol-gel chemistry was developed to prepare solid metal-oxide networks consisting of 10 nm cross-links that formed the cubic LLZO phase at 600 ° C. Sol-gel LLZO powders were sintered into 96% dense pellets using an induction hot press that applied pressure while heating. After sintering, the average LLZO grain size was 260 nm, which is 13 times smaller compared to LLZO prepared using a solid-state technique. The total ionic conductivity was 0.4 mS cm(-1) at 298 K, which is the same as solid-state synthesized LLZO. Interestingly, despite the same room temperature conductivity, the sol-gel LLZO total activation energy is 0.41 eV, which 1.6 times higher than that observed in solid-state LLZO (0.26 eV). We believe the nano-scale grain boundaries give rise to unique transport phenomena that are more sensitive to temperature when compared to the conventional solid-state LLZO.

Plastic crystal phases of simple water models

International Nuclear Information System (INIS)

Aragones, J. L.; Vega, C.

2009-01-01

We report the appearance of two plastic crystal phases of water at high pressure and temperature using computer simulations. In one of them the oxygen atoms form a body centered cubic structure (bcc) and in the other they form a face centered cubic structure (fcc). In both cases the water molecules were able to rotate almost freely. We have found that the bcc plastic crystal transformed into a fcc plastic crystal via a Martensitic phase transition when heated at constant pressure. We have performed the characterization and localization in the phase diagram of these plastic crystal phases for the SPC/E, TIP4P, and TIP4P/2005 water potential models. For TIP4P/2005 model free energy calculations were carried out for the bcc plastic crystal and fcc plastic crystal using a new method (which is a slight variation of the Einstein crystal method) proposed for these types of solid. The initial coexistence points for the SPC/E and TIP4P models were obtained using Hamiltonian Gibbs–Duhem integration. For all of these models these two plastic crystal phases appear in the high pressure and temperature region of the phase diagram. It would be of interest to study if such plastic crystal phases do indeed exist for real water. This would shed some light on the question of whether these models can describe satisfactorily the high pressure part of the phase diagram of water, and if not, where and why they fail.

Calculated optical absorption of different perovskite phases

Energy Technology Data Exchange (ETDEWEB)

Castelli, Ivano E. [Center for Atomic-scale Materials Design; Department of Physics; Technical University of Denmark; DK 2800, Kongens Lyngby; Denmark; Thygesen, Kristian S. [Center for Atomic-scale Materials Design; Department of Physics; Technical University of Denmark; DK 2800, Kongens Lyngby; Denmark; Jacobsen, Karsten W. [Center for Atomic-scale Materials Design; Department of Physics; Technical University of Denmark; DK 2800, Kongens Lyngby; Denmark

2015-01-01

We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden–Popper and Dion–Jacobson phases) with a bandgap in the visible part of the solar spectrum.

On the number of longest and almost longest cycles in cubic graphs

DEFF Research Database (Denmark)

Chia, Gek Ling; Thomassen, Carsten

2012-01-01

We consider the questions: How many longest cycles must a cubic graph have, and how many may it have? For each k >= 2 there are infinitely many p such that there is a cubic graph with p vertices and precisely one longest cycle of length p-k. On the other hand, if G is a graph with p vertices, all...

CubiCal - Fast radio interferometric calibration suite exploiting complex optimisation

Science.gov (United States)

Kenyon, J. S.; Smirnov, O. M.; Grobler, T. L.; Perkins, S. J.

2018-05-01

It has recently been shown that radio interferometric gain calibration can be expressed succinctly in the language of complex optimisation. In addition to providing an elegant framework for further development, it exposes properties of the calibration problem which can be exploited to accelerate traditional non-linear least squares solvers such as Gauss-Newton and Levenberg-Marquardt. We extend existing derivations to chains of Jones terms: products of several gains which model different aberrant effects. In doing so, we find that the useful properties found in the single term case still hold. We also develop several specialised solvers which deal with complex gains parameterised by real values. The newly developed solvers have been implemented in a Python package called CubiCal, which uses a combination of Cython, multiprocessing and shared memory to leverage the power of modern hardware. We apply CubiCal to both simulated and real data, and perform both direction-independent and direction-dependent self-calibration. Finally, we present the results of some rudimentary profiling to show that CubiCal is competitive with respect to existing calibration tools such as MeqTrees.

Highly Aminated Mesoporous Silica Nanoparticles with Cubic Pore Structure

KAUST Repository

Suteewong, Teeraporn; Sai, Hiroaki; Cohen, Roy; Wang, Suntao; Bradbury, Michelle; Baird, Barbara; Gruner, Sol M.; Wiesner, Ulrich

2011-01-01

Mesoporous silica with cubic symmetry has attracted interest from researchers for some time. Here, we present the room temperature synthesis of mesoporous silica nanoparticles possessing cubic Pm3n symmetry with very high molar ratios (>50%) of 3-aminopropyl triethoxysilane. The synthesis is robust allowing, for example, co-condensation of organic dyes without loss of structure. By means of pore expander molecules, the pore size can be enlarged from 2.7 to 5 nm, while particle size decreases. Adding pore expander and co-condensing fluorescent dyes in the same synthesis reduces average particle size further down to 100 nm. After PEGylation, such fluorescent aminated mesoporous silica nanoparticles are spontaneously taken up by cells as demonstrated by fluorescence microscopy.

Highly Aminated Mesoporous Silica Nanoparticles with Cubic Pore Structure

KAUST Repository

Suteewong, Teeraporn

2011-01-19

Mesoporous silica with cubic symmetry has attracted interest from researchers for some time. Here, we present the room temperature synthesis of mesoporous silica nanoparticles possessing cubic Pm3n symmetry with very high molar ratios (>50%) of 3-aminopropyl triethoxysilane. The synthesis is robust allowing, for example, co-condensation of organic dyes without loss of structure. By means of pore expander molecules, the pore size can be enlarged from 2.7 to 5 nm, while particle size decreases. Adding pore expander and co-condensing fluorescent dyes in the same synthesis reduces average particle size further down to 100 nm. After PEGylation, such fluorescent aminated mesoporous silica nanoparticles are spontaneously taken up by cells as demonstrated by fluorescence microscopy.

Synthesis of ultrathin face-centered-cubic Au@Pt and Au@Pd core-shell nanoplates from hexagonal-close-packed Au square sheets

KAUST Repository

Fan, Zhanxi

2015-03-17

The synthesis of ultrathin face-centered-cubic (fcc) Au@Pt rhombic nanoplates is reported through the epitaxial growth of Pt on hexagonal-close-packed (hcp) Au square sheets (AuSSs). The Pt-layer growth results in a hcp-to-fcc phase transformation of the AuSSs under ambient conditions. Interestingly, the obtained fcc Au@Pt rhombic nanoplates demonstrate a unique (101)f orientation with the same atomic arrangement extending from the Au core to the Pt shell. Importantly, this method can be extended to the epitaxial growth of Pd on hcp AuSSs, resulting in the unprecedented formation of fcc Au@Pd rhombic nanoplates with (101)f orientation. Additionally, a small amount of fcc (100)f-oriented Au@Pt and Au@Pd square nanoplates are obtained with the Au@Pt and Au@Pd rhombic nanoplates, respectively. We believe that these findings will shed new light on the synthesis of novel noble bimetallic nanostructures. Phase change: Ultrathin Au@Pt and Au@Pd core-shell nanoplates were prepared from Au square sheets. A phase transformation from hexagonal close-packed (hcp) to face-centered cubic (fcc) is observed upon coating the hcp Au square sheets with Pt or Pd under ambient conditions. The prepared fcc Au@Pt and Au@Pd rhombic nanoplates demonstrate unique (101)f orientation (picture shows a typical fcc Au@Pt rhombic nanoplate). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.