Synthesis and crystal structure of Mg2B24C, a new boron-rich boride related to 'tetragonal boron I'

International Nuclear Information System (INIS)

Adasch, Volker; Hess, Kai-Uwe; Ludwig, Thilo; Vojteer, Natascha; Hillebrecht, Harald

2006-01-01

Single crystals of Mg 2 B 24 C, a new boron-rich boridecarbide of magnesium, were synthesized as black needles and columns by reaction of the elements in Ta ampoules and BN crucibles at 1300 deg. C. The crystal structure was determined by X-ray diffraction (P-4n2, a=8.9391(13)A, c=5.0745(10)A, Z=2, 713 reflections, 64 variables, R 1 (F)=0.0235, wR 2 (I)=0.0591). It is closely related to 'tetragonal boron I' and can be described as a tetragonal rod packing of corner-linked B 12 icosahedra with C and Mg atoms in the voids. Each B 12 icosahedron has 2 B-C bonds and 10 exohedral bonds to other icosahedra, 2 within the rod and 4x2 to neighbouring rods. The isolated C atoms are 4-fold coordinated forming distorted tetrahedra. Mg is placed on two crystallographically independent positions within the three-dimensional B 12 C network. Mg 2 B 24 C is the first example for a compound related to 'tetragonal boron I' with a stoichiometric composition

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)

Tetragonal BiFeO3 on yttria-stabilized zirconia

International Nuclear Information System (INIS)

Liu, Heng-Jui; Du, Yu-Hao; Gao, Peng; Ikuhara, Yuichi; Huang, Yen-Chin; Chen, Yi-Chun; Chen, Hsiao-Wen; Liu, Hsiang-Lin; He, Qing; Chu, Ying-Hao

2015-01-01

High structural susceptibility of multiferroic BiFeO 3 (BFO) makes it a potential replacement of current Pb-based piezoelectrics. In this study, a tetragonal phase is identified based on a combination of x-ray diffraction, scanning transmission electronic microscopy, x-ray absorption spectroscopy, and Raman spectroscopy when BFO is grown on yttria-stabilized zirconia (YSZ) substrates. To distinguish the discrepancy between this tetragonal phase and common cases of monoclinic BFO, piezoelectric force microscopy images and optical property are also performed. It shows a lower electrostatic energy of ferroelectric domains and a large reduction of band gap for BFO grown on YSZ substrate comparing to the well-known one grown on LaAlO 3 substrate. Our findings in this work can provide more insights to understand the structural diversity of multiferroic BFO system for further applications

Synthesis of new perovskite and ''tetragonal bronze'' materials with thorium

International Nuclear Information System (INIS)

Launay, Suzanne; Erb, Alfred; Freundlich, William

1982-01-01

Disclosure and crystal chemistry study of the solid solutions Th(NbO 3 ) 4 , NaNbO 3 or AgNbO 3 with perovskite structure and Th(Nb, TaO 3 ) 4 , K(Nb,Ta)O 3 with ''tetragonal tungstene bronze'' structure, ''Banana'' type [fr

Stabilization of metastable tetragonal zirconia nanocrystallites by surface modification

DEFF Research Database (Denmark)

Nielsen, Mette Skovgaard; Almdal, Kristoffer; Lelieveld, A. van

2011-01-01

Metastable tetragonal zirconia nanocrystallites were studied in humid air and in water at room temperature (RT). A stabilizing effect of different surfactants on the tetragonal phase was observed. Furthermore, the phase stability of silanized metastable tetragonal zirconia nanocrystallites was te...... exposure to humidity. Only silanes and phosphate esters of these were able to stabilize the tetragonal phase in water. Even as small amounts of silanes as 0.25 silane molecule per nm2 are able to stabilize the tetragonal phase in water at RT. Aminopropyl trimethoxy silane and γ...

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.

Theoretical studies of the local structure and electron paramagnetic resonance parameters for tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7}

Energy Technology Data Exchange (ETDEWEB)

Zhou, Ping [Chongqing Jiaotong Univ. (China). School of Science; Li, Ling [Sichuan University of Arts and Science, Dazhou (China). Dept. of Maths and Finance-Economics

2015-07-01

The optical spectra, electron paramagnetic resonance parameters (i.e., the spin Hamiltonian parameters, including paramagnetic g factors and the hyperfine structure constants A{sub i}) and the local distortion structure for the tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7} are theoretically studied based on the crystal-field theory and three-order perturbation formulas of a 3d{sup 1} centre in tetragonal site. The magnitude of orbital reduction factor, core polarisation constant κ, and local structure parameters are obtained by fitting the calculated optical spectra and electron paramagnetic resonance parameters to the experimental values. The theoretical results are in reasonable agreement with the experimental values.

Structure and properties of quarternary and tetragonal Heusler compounds for spintronics and spin transver torque applications

Energy Technology Data Exchange (ETDEWEB)

Zamani, Vajiheh Alijani

2012-03-07

shown that the series Mn{sub 3-x}Co{sub x}Ga crystallizes in the inverse tetragonal structure, for x=0.1-0.4 and in the cubic inverse Heusler structure, for x=0.6-1. In this series, while the tetragonal alloys, hard magnets, exhibit the features typically attractive for STT applications, the cubic systems, soft magnets, present 100% spin polarized materials obeying the Slater-Pauling rule. In Mn{sub 2-x}Rh{sub 1+x}Sn series, Mn{sub 2}RhSn crystallizes in the inverse tetragonal structure, shows a hard-magnetic hysteresis loop and does not follow the Slater-Pauling rule. With substituting Mn by Rh, the inverse cubic structure is observed. All cubic samples show perfect Slater-Pauling behavior and a soft hysteresis loop.

Electro-optical properties of tetragonal KNbO 3

Indian Academy of Sciences (India)

Linear electro-optical tensor coefficients and optical susceptibility of tetragonal KNbO3 are calculated using a formalism based on bond charge theory. Results are in close agreement with the experimental data. The covalent Nb–O bonding network comprising the distorted NbO6 octahedral groups in the structure is found to ...

Synthesis of new perovskite and ''tetragonal bronze'' materials with thorium

Energy Technology Data Exchange (ETDEWEB)

Launay, S; Erb, A; Freundlich, W [Universite Paris-VI (France)

1982-03-22

Disclosure and crystal chemistry study of the solid solutions Th(NbO/sub 3/)/sub 4/, NaNbO/sub 3/ or AgNbO/sub 3/ with perovskite structure and Th(Nb, TaO/sub 3/)/sub 4/, K(Nb,Ta)O/sub 3/ with ''tetragonal tungstene bronze'' structure, ''Banana'' type.

Crystal structure of the tetragonal polymorph of bis(1-ethyl-3-methylimidazolium tetrabromidocadmate

Directory of Open Access Journals (Sweden)

Tamara Đorđević

2016-07-01

Full Text Available Both unique Cd atoms in the tetragonal polymorph of bis(1-ethyl-3-methylimidazolium tetrabromidocadmate, (C6H11N22[CdBr4], occupy special positions (site symmetry -4. The crystal structure consists of isolated tetrahedral [CdBr4]2− anions which are surrounded by 1-ethyl-3-methylimidazolium cations. The methyl and ethyl side chains of the cations show positional disorder in a 0.590 (11:0.410 (11 ratio. In the crystal, (C6H11N2+ cations display three weak C—H...Br hydrogen-bond interactions through the imidazolium ring H atoms with the Br− ligands of the surrounding complex anions. The alkyl groups of the side chains are not involved in hydrogen bonding.

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

Tetragonal BiFeO{sub 3} on yttria-stabilized zirconia

Energy Technology Data Exchange (ETDEWEB)

Liu, Heng-Jui [Department of Materials Science Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Department of Physics, National Taiwan Normal University, Taipei 11677, Taiwan (China); Du, Yu-Hao [Department of Materials Science Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Gao, Peng; Ikuhara, Yuichi [Institute of Engineering Innovation, The University of Tokyo, Tokyo 113-8656 (Japan); Huang, Yen-Chin; Chen, Yi-Chun [Department of Physics, National Cheng Kung University, Tainan 70101, Taiwan (China); Chen, Hsiao-Wen; Liu, Hsiang-Lin [Department of Physics, National Taiwan Normal University, Taipei 11677, Taiwan (China); He, Qing [Department of Physics, Durham University, Durham DH1 3LE (United Kingdom); Chu, Ying-Hao, E-mail: yhc@nctu.edu.tw [Department of Materials Science Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Institute of Physics, Academia Sinica, Taipei 11529, Taiwan (China)

2015-11-01

High structural susceptibility of multiferroic BiFeO{sub 3} (BFO) makes it a potential replacement of current Pb-based piezoelectrics. In this study, a tetragonal phase is identified based on a combination of x-ray diffraction, scanning transmission electronic microscopy, x-ray absorption spectroscopy, and Raman spectroscopy when BFO is grown on yttria-stabilized zirconia (YSZ) substrates. To distinguish the discrepancy between this tetragonal phase and common cases of monoclinic BFO, piezoelectric force microscopy images and optical property are also performed. It shows a lower electrostatic energy of ferroelectric domains and a large reduction of band gap for BFO grown on YSZ substrate comparing to the well-known one grown on LaAlO{sub 3} substrate. Our findings in this work can provide more insights to understand the structural diversity of multiferroic BFO system for further applications.

Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mössbauer spectroscopy

Science.gov (United States)

Bud'ko, Sergey L.; Ma, Xiaoming; Tomić, Milan; Ran, Sheng; Valentí, Roser; Canfield, Paul C.

2016-01-01

Temperature dependent measurements of 57Fe Mössbauer spectra on CaFe2As2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ˜25 % on cooling from room temperature to ˜100 K in the tetragonal phase and is only weakly temperature dependent at low temperatures in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements, we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe2As2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z coordinate. Based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe-As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.

Thermodynamic analysis of the formation of tetragonal bainite in steels

Science.gov (United States)

Mirzayev, D. A.; Mirzoev, A. A.; Buldashev, I. V.; Okishev, K. Yu.

2017-06-01

In the articles of Bkhadeshia, a new class of high-strength steels based on the structure of carbidefree bainite with an enhanced carbon content has been developed. According to Bkhadeshia, the main factor responsible for the high solubility of carbon is the occurrence of a tetragonality of the bainite lattice. To check this effect, in this article, the theory of tetragonality of martensite of iron alloys developed by Zener and Khachaturyan was applied to bainite under the assumption that the precipitation of carbides is prohibited. Equations for the chemical potentials of carbon and iron in austenite and in tetragonal ferrite have been derived. The equilibrium of these phases has been considered, and the calculations of the boundary concentrations of carbon and iron at different temperatures (300-1000 K) and at different parameters of the deformation interaction λ0 have been performed. The rigorous calculations confirmed Bkhadeshia's hypothesis that the suppression of the carbide formation during the formation of bainite leads to an increase in the carbon solubility in the bcc phase.

New tetragonal derivatives of cubic NaZn{sub 13}-type structure: RNi{sub 6}Si{sub 6} compounds, crystal structure and magnetic ordering (R=Y, La, Ce, Sm, Gd–Yb)

Energy Technology Data Exchange (ETDEWEB)

Pani, M.; Manfrinetti, P.; Provino, A. [INFM and Dipartimento di Chimica e Chimica Industriale, Universita‘ di Genova, Via Dodecaneso 31, 16146 Genova (Italy); Yuan, Fang; Mozharivskyj, Y. [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, ON, Canada L8S 4M1 (Canada); Morozkin, A.V., E-mail: morozkin@general.chem.msu.ru [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Knotko, A.V.; Garshev, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Yapaskurt, V.O. [Department of Petrology, Geological Faculty, Moscow State University, Leninskie Gory, Moscow 119992 (Russian Federation); Isnard, O. [Université Grenoble Alpes, Inst NEEL, BP166, F-38042 Grenoble (France); CNRS, Institut NEEL, 25 rue des martyrs, F-38042 Grenoble (France)

2014-02-15

Novel RNi{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure for R=La–Ce (tP52, space group P4/nbm N 125-1) and new YNi{sub 6}Si{sub 6}-type structure for R=Y, Sm, Gd–Yb (tP52, space group P4{sup ¯}b2N 117) that are tetragonal derivative of NaZn{sub 13}-type structure, like LaCo{sub 9}Si{sub 4}-type. The CeNi{sub 6}Si{sub 6}, GdNi{sub 6}Si{sub 6}, TbNi{sub 6}Si{sub 6}, DyNi{sub 6}Si{sub 6} and HoNi{sub 6}Si{sub 6} compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 5 K. However, the inverse paramagnetic susceptibility of LaNi{sub 6}Si{sub 6} does not follow Curie–Weiss law. The DyNi{sub 6}Si{sub 6} shows ferromagnetic-like saturation behaviour at 5 K in applied fields of 50 kOe, giving rise to a magnetic moment value of 6.5 μ{sub B}/f.u. in 50 kOe. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi{sub 6}Si{sub 6} with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. - Graphical abstract: Novel (La, Ce)Ni{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure and (Y, Sm, Gd–Yb) adopt the new YNi{sub 6}Si{sub 6}-type structure that are tetragonal derivative of NaZn{sub 13}-type structure, like LaCo{sub 9}Si{sub 4}-type. The CeNi{sub 6}Si{sub 6}, GdNi{sub 6}Si{sub 6}, TbNi{sub 6}Si{sub 6}, DyNi{sub 6}Si{sub 6} and HoNi{sub 6}Si{sub 6} compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 4.2 K. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi{sub 6}Si{sub 6} with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. Display Omitted - Highlights: • The new (La, Ce)Ni{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure. • The new (Y, Sm, Gd–Yb)Ni{sub 6}Si{sub 6} compounds adopt the new YNi{sub 6}Si{sub 6}-type structure. • TbNi{sub 6}Si

Tetragonal CuO: End member of the 3d transition metal monoxides

NARCIS (Netherlands)

Siemons, W.; Koster, Gertjan; Blank, David H.A.; Hammond, Robert H.; Geballe, Theodore H.; Beasley, Malcolm R.

2009-01-01

Monoclinic CuO is anomalous both structurally as well as electronically in the 3d transition metal oxide series. All the others have the cubic rocksalt structure. Here we report the synthesis and electronic property determination of a tetragonal (elongated rocksalt) form of CuO created using an

Glass ceramic toughened with tetragonal zirconia

Science.gov (United States)

Keefer, Keith D.; Michalske, Terry A.

1986-01-01

A phase transformation-toughened glass ceramic and a process for making it are disclosed. A mixture of particulate network-forming oxide, network-modifying oxide, and zirconium oxide is heated to yield a homogeneous melt, and this melt is then heat-treated to precipitate an appreciable quantity of tetragonal zirconia, which is retained at ambient temperature to form a phase transformation-toughened glass ceramic. Nucleating agents and stabilizing agents may be added to the mixture to facilitate processing and improve the ceramic's properties. Preferably, the mixture is first melted at a temperature from 1200.degree. to 1700.degree. C. and is then heat-treated at a temperature within the range of 800.degree. to 1200.degree. C. in order to precipitate tetragonal ZrO.sub.2. The composition, as well as the length and temperature of the heat-treatment, must be carefully controlled to prevent solution of the precipitated tetragonal zirconia and subsequent conversion to the monoclinic phase.

Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO2

Science.gov (United States)

Thomas, John C.; Van der Ven, Anton

2017-10-01

Group/subgroup structural phase transitions are exploited in a wide variety of technologies, including those that rely on shape-memory behavior and on transformation toughening. Here, we introduce an approach to identify symmetry-adapted strain and shuffle order parameters for any group/subgroup structural transition between a high-symmetry parent phase and its symmetrically equivalent low-symmetry product phases. We show that symmetry-adapted atomic shuffle order parameters can be determined by the diagonalization of an orbital covariance matrix, formed by taking the covariance among the atomic displacement vectors of all symmetrically equivalent product phase variants. We use this approach to analyze the technologically important tetragonal to monoclinic structural phase transformation of ZrO2. We explore the energy landscapes, as calculated with density functional theory, along distinct paths that connect m ZrO2 to t ZrO2 and to other m ZrO2 variants. The calculations indicate favorable pairs of variants and reveal intermediate structures likely to exist at coherent twin boundaries and having relatively low deformation energy. We identify crystallographic features of the monoclinic ZrO2 variant that make it very sensitive to shape changing strains.

Tetragonal To Collapsed Tetragonal Phase Transition In BaFe2As2 and CaFe2As2

International Nuclear Information System (INIS)

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

2010-01-01

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

Tetragonal to orthorhombic transformation in Mg-PSZ

International Nuclear Information System (INIS)

Liu, Z.W.; Spargo, A.E.C.; Hannink, R.H.J.; Drennan, J.

1997-01-01

The phase transformation from tetragonal to orthorhombic in MgO-partially-stabilized zirconia has been investigated by using high resolution transmission electron microscopy (HRTEM). Evidences are given to show that orthorhombic ZrO 2 frequently observed in transmission electron microscopy (TEM) thin foil studies was induced by dimpling and polishing during the specimen preparation. It was also found that the orthorhombic to monoclinic transformation was less sensitive to stress that the tetragonal to monoclinic transformation. 20 refs., 1 tab., 8 figs

Is there an ordered tetragonal phase in the Ti3Al-Nb system?

International Nuclear Information System (INIS)

Banerjee, D.

1994-01-01

In a recent series of papers, describing aging transformations in plasma sprayed Ti-24Al-11Nb, Hsiung and co-workers proposed a new ordered tetragonal structure as the first metastable phase to form in a series of transformations from quenched-in B2 to the equilibrium phase. They describe this new phase as a ''DO 3 like tetragonal structure'' with a composition Ti 5 Al 2 Nb, and lattice parameters, a = 0.65 nm and c/a ≅ 1.02. Their unit cell is constituted by 8 bcc unit cells, and the atomic coordinates of their structure are given in Table 1 on this basis. The symmetry of this structure is P4/mm. Though it is not the smallest possible unit cell for the structure, comparison with other bcc binary derivative structures is easily possible on this basis. The atomic coordinates for the latter, for a ternary composition Ti 2 AlNb, are also given. They note that the site occupation for the Hsiung et al. structure is quite distinct from that for a ternary DO 3 phase or any of the other possible bcc derivative structures (neglecting 2 possibilities with 128 or 432 atoms per unit cell(8) and interstitial ordering)

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

KAUST Repository

Asayesh-Ardakani, Hasti

2015-10-12

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

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

KAUST Repository

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

2015-01-01

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

Oxygen 1s excitation and tetragonal distortion from core-hole effect in BaTiO3

Science.gov (United States)

Bugnet, Matthieu; Radtke, Guillaume; Botton, Gianluigi A.

2013-11-01

The accurate description of the O 1s excitation in BaTiO3 has been elusive so far. In this Rapid Communication, the electronic structure and the high-resolution electron energy-loss near-edge structures of the O K edge in tetragonal BaTiO3 are investigated using first-principles calculations. The results demonstrate a clear correlation between the broadening of the lower energy fine structure and the anisotropic effects induced by the core-hole potential, which are directly related to the structural distortion occurring in tetragonal BaTiO3. Moreover, we show that a significant improvement of the description of higher-lying structures can be obtained when correcting the energy position of the Ba 4f states. This demonstrates that the O 1s spectrum can be a very effective probe of the distortion and changes in the local electronic structure, and be used as a sensitive tool for studying new materials and ferroelectric transitions.

Ferroelastic domain switching in tetragonal zirconia

International Nuclear Information System (INIS)

Chan, C.J.; Ruhle, M.; Jue, J.F.; Virkar, A.V.

1991-01-01

Ferroelastic domain switching is one of the possible toughening mechanisms in ceramic materials. Microstructural evidence of domain reorientation (switching) in polydomain tetragonal zirconia single crystals is observed upon the application of a unidirectional compressive stress. Dark field imaging of the three (112) tetragonal twin variants in a [111] zone indicates that two sets of twin variants grow at the expense of the third set upon application of uniaxial compression. The diminishing variant is the one with its c axis parallel to the compression axis. Indentation experiments on uniaxially compressed samples show an anisotropy in crack length. Crack propogates more easily along the loading direction. In this paper construction for the orientation relationship of domains and their twin boundaries is presented

Thermodynamic theory of intrinsic finite-size effects in PbTiO3 nanocrystals. I. Nanoparticle size-dependent tetragonal phase stability

Science.gov (United States)

Akdogan, E. K.; Safari, A.

2007-03-01

We propose a phenomenological intrinsic finite-size effect model for single domain, mechanically free, and surface charge compensated ΔG-P ⃗s-ξ space, which describes the decrease in tetragonal phase stability with decreasing ξ rigorously.

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

Science.gov (United States)

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

2015-11-11

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

Cs7Sm11[TeO3]12Cl16 and Rb7Nd11[TeO3]12Br16, the new tellurite halides of the tetragonal Rb6LiNd11[SeO3]12Cl16 structure type

Science.gov (United States)

Charkin, Dmitri O.; Black, Cameron; Downie, Lewis J.; Sklovsky, Dmitry E.; Berdonosov, Peter S.; Olenev, Andrei V.; Zhou, Wuzong; Lightfoot, Philip; Dolgikh, Valery A.

2015-12-01

Two new rare-earth - alkali - tellurium oxide halides were synthesized by a salt flux technique and characterized by single-crystal X-ray diffraction. The structures of the new compounds Cs7Sm11[TeO3]12Cl16 (I) and Rb7Nd11[TeO3]12Br16 (II) (both tetragonal, space group I4/mcm) correspond to the sequence of [MLn11(TeO3)12] and [M6X16] layers and bear very strong similarities to those of known selenite analogs. We discuss the trends in similarities and differences in compositions and structural details between the Se and Te compounds; more members of the family are predicted.

Ferroelasticity of t'-zirconia. 1: High-voltage electron microscopy studies of the microstructure in polydomain tetragonal zirconia

International Nuclear Information System (INIS)

Baither, D.; Baufeld, B.; Messerschmidt, U.; Foitzik, A.H.; Ruehle, M.

1997-01-01

The microstructure of polydomain tetragonal zirconia (t'-ZrO 2 ), i.e., a ZrO 2 modification exhibiting ferroelastic behavior, is studied by high-voltage electron microscopy. This material consists of three domain variants of the tetragonal phase with their c-axes nearly orthogonal to each other. Always two variants of these platelike domains are alternately arranged, forming elongated regular colonies. Hence, in both variants the common habit plane of the domains is a {110} twin plane. The colonies are of columnar shape with a longitudinal axis. They are bound by {110} planes, too, which are twin planes for the domains in the contiguous colonies. Owing to their particular structure and the helical arrangement of the adjoining colonies, the material remains coherent and pseudocubic over large macroscopic regions, although it is formed by different tetragonal domains

Structural and physical properties of the tetragonal superconductors lanthanum barium alkaline earth copper oxides LaBaACu3O7-d (A = calcium and strontium)

NARCIS (Netherlands)

Fu, W.T.; Zandbergen, H.W.; Beek, van der C.J.; Verheijen, A.A.; Jongh, de L.J.; Brabers, V.A.M.

1989-01-01

The compounds LaBaACu3O7-d (A = Ca and Sr) have been prepared and characterized by X-ray diffraction and electron microscopy. Their structure is similar to that of YBa2Cu3O7, except that they are tetragonal. Electron diffraction of LaCaBaCu3O7-d reveals the presence of a weak superstructure having

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.

Superconductivity in an anomalously tetragonal YB2C3O6.62 single crystal: A possible singularity in the structural phase diagram

DEFF Research Database (Denmark)

Frello, T.; Andersen, N.H.; Baziljevich, M.

2003-01-01

superconducting. This makes the sample highly anomalous in two respects: with a stoichiometry of YBa2Cu3O6.62 the sample should have an orthorhombic symmetry, and a tetragonal undoped sample should not be superconducting at all. Our results corroborate previous findings of Topnikov [JETP Lett. 46, 577 (1987......)] of a tetragonal superconducting YBCO crystal with x=0.62....

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

International Nuclear Information System (INIS)

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

2014-01-01

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

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)

Exchange anisotropy as a probe of antiferromagnetism in expanded face-centered-tetragonal Mn(001) layers

NARCIS (Netherlands)

Kohlhepp, J.T.; Wieldraaijer, H.; Jonge, de W.J.M.

2006-01-01

Manganese (Mn) grows coherent and with an expanded metastable face-centered-tetragonal (e-fct) structure on ultrathin fct Co(001)/Cu(001) template layers. From the temp. dependence of the obsd. unidirectional Mn/Co interface exchange anisotropy, an antiferromagnetic state with a blocking temp.

Spall strength, dynamic elastic limit and fracture of ittrya dopped tetragonal zirconia

Science.gov (United States)

Milyavskiy, Vladimir; Savinykh, Andrey; Schlothauer, Thomas; Lukin, Evgeny; Akopov, Felix

2013-06-01

Specimens of the ceramics based on zirconia partially stabilized by yttrium oxide of the composition of 97 mol % ZrO2 + 3 mol % Y2O3 were prepared. The densities of the specimens were 5.79 and 6.01 g/cc. The ceramics mainly have the tetragonal structure (93-98 wt. % of t-ZrO2) . The mechanical action on the ceramic activates the transformation of the tetragonal phase into the monoclinic one: at the abrasive cutting or at the fracture by hammer shock, the content of the monoclinic phase is increasing. The same trend was observed in the specimens, recovered after stepwise shock compression up to 36, 52 and 99 GPa. It was found that shock compression do not initiates tetragonal-monoclinic phase transition directly, and this transition is caused by the destruction. Recovered specimens do not reveal any traces of the phase change which was observed by Mashimo et al. under the pressures 30-35 GPa (J. Appl. Phys. 1995. V. 77. P. 5069). Recording of the profiles of the free surface velocity of the specimens during single-stage shock compression allowed us to determine the dynamic elastic limit, as well as spall strength of the material versus maximal shock stress. In addition, the ceramics were subjected to the action of low temperatures. There were no significant changes in the specimens recovered after storage in liquid nitrogen and helium. The work was supported by The State Atomic Energy Corporation ROSATOM.

Lattice vibrations and cubic to tetragonal phase transition in ZrO2

International Nuclear Information System (INIS)

Negita, K.

1989-01-01

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

Fine structure of spectra of a bound exciton in tetragonal zinc diphosphide

International Nuclear Information System (INIS)

Syrbu, N.N.; Morozova, V.I.; Stratan, G.I.

1989-01-01

Investigation into the low-temperature luminescence spectra recorded in different crystal geometry relative to the direction of incident radiation wave vector, has demonstrated the existence of saddle-shaped valent zone ceiling near k=0 in zinc tetragonal diphosphide monocrystals. Binding energies of free (2.2085 eV) and bound (A(2.1943eV)B(2.1765eV), C(2.1447eV)) excitons as well as the phonon energy value are determined by investigations into absorption spectrum and radiative recombination. Phonon-free lines of bound A 0 and C 0 excitons are splitted into 2.2 and 0.3 MeV respectively. The band exciton singlet-triplet state splittings in a magnetic field and their field dependences are obtained. The spectroscopic splitting factor g=1.9 is determined

Phase field modelling of precipitate morphologies in systems with tetragonal interfacial free energy anisotropy

OpenAIRE

Roy, Arijit; Gururajan, M P

2017-01-01

A wide variety of morphologies arise due to the tetragonal anisotropy in interfacial free energy. In this paper, we report on a family of Extended Cahn-Hilliard (ECH) models for incorporating tetragonal anisotropy in interfacial free energy. We list the non-zero and independent parameters that are introduced in our model and list the constraints on them. For appropriate choice of these parameters, our model can produce a many of the morphologies seen in tetragonal systems such as di-pyramids,...

Nucleation in stress-induced tetragonal-monoclinic transformation of constrained zirconia

International Nuclear Information System (INIS)

Chan, S.K.

1992-08-01

A theory for stress-induced tetragonal→monoclinic transformation of constrained zirconia is presented based on the assumption that when forcibly strained to a regime of absolute instability where the free energy density of the tetragonal phase has a negative curvature, the constrained tetragonal zirconia becomes unstable with respect to the development of a modulated strain pattern that will evolve into a band of twin monoclinic domains. The temperature range for such an instability, the critical size of the inclusion, the corresponding critical strain, and the periodicity of the modulation are derived in terms of parameters that can be related to the elastic stiffness coefficients of various orders of the inclusion and the shear modulus of the host matrix. An entirely different mechanism is suggested for the reverse monoclinic→tetragonal transformation because the monoclinic phase is metastable when the extrinsic stress is removed. Estimates for the parameters are inferred from a variety of experimental data for pure zirconia and the numerical values for the predicted physical quantities are obtained

A preliminary X-ray diffraction study of the tetragonal superconducting oxide LaBa2Cu3O7-δ

International Nuclear Information System (INIS)

Hervieu, M.; Nguyen, N.; Michel, C.

1987-01-01

X-ray diffraction study of LaBa 2 Cu 3 O 7-δ showed that this tetragonal oxide exhibits an ordered oxygen deficient perovskite structure. It appears that the oxygen vacancy distribution differs from that observed for the orthorhombic superconductor YBa 2 Cu 3 O 7-δ . A structural model is proposed and discussed [fr

Minimal and Maximal Operator Space Structures on Banach Spaces

OpenAIRE

P., Vinod Kumar; Balasubramani, M. S.

2014-01-01

Given a Banach space $X$, there are many operator space structures possible on $X$, which all have $X$ as their first matrix level. Blecher and Paulsen identified two extreme operator space structures on $X$, namely $Min(X)$ and $Max(X)$ which represents respectively, the smallest and the largest operator space structures admissible on $X$. In this note, we consider the subspace and the quotient space structure of minimal and maximal operator spaces.

Formation of metastable tetragonal zirconia nanoparticles: Competitive influence of the dopants and surface state

Energy Technology Data Exchange (ETDEWEB)

Gorban, Oksana, E-mail: matscidep@aim.com [Donetsk Institute for Physics and Engineering named after A.A. Galkin of the NAS of Ukraine, Nauki av. 46, Kyiv 03680 (Ukraine); Synyakina, Susanna; Volkova, Galina; Gorban, Sergey; Konstantiova, Tetyana [Donetsk Institute for Physics and Engineering named after A.A. Galkin of the NAS of Ukraine, Nauki av. 46, Kyiv 03680 (Ukraine); Lyubchik, Svetlana, E-mail: s_lyubchik@yahoo.com [REQUIMTE, Universida de Nova de Lisboa, 2829-516 Caparica (Portugal)

2015-12-15

The effect of the surface modification of the nanoparticles of amorphous and crystalline partially stabilized zirconia by fluoride ions on stability of the metastable tetragonal phase was investigated. Based on the DSC, titrimetry and FTIR spectroscopy data it was proven that surface modification of the xerogel resulted from an exchange of the fluoride ions with the basic OH groups. The effect of the powder pre-calcination temperature before modification on the formation of metastable tetragonal phase in partially stabilized zirconia was investigated. It was shown that the main factor of tetragonal zirconia stabilization is the state of nanoparticles surface at pre-crystallization temperatures.

Isolation and x-ray structure of deoxycholic acid from the sponge Ircinia sp.

Digital Repository Service at National Institute of Oceanography (India)

Singh, K.S.; Kaminsky, W.

Communications Vol. 6 (0) 2011 2 Table 1. Crystal structure determination and refinement of DCA. Empirical formula C 48 H 82 O 9 Empirical formula weight 803.14 Temperature 296(2) K Wavelength 0.71073 Å Crystal system Tetragonal Space group P 4 1 2...

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.

Space Structure Development

Science.gov (United States)

Smith, Thomas

2015-01-01

The duration of my Summer 2015 Internship Tour at NASA's Johnson Space Center was spent working in the Structural Engineering Division's Structures Branch. One of the two main roles of the Structures Branch, ES2, is to ensure the structural integrity of spacecraft vehicles and the structural subsystems needed to support those vehicles. The other main objective of this branch is to develop the lightweight structures that are necessary to take humans beyond Low-Earth Orbit. Within ES2, my four projects involved inflatable space structure air bladder material testing; thermal and impact material testing for spacecraft windows; structural analysis on a joint used in the Boeing CST-100 airbag system; and an additive manufacturing design project.

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)

Mechanism of the transition from orthorhombic to tetragonal YBa 2Cu 3O 7- x. Investigation of a reversible topotactic reaction in the electron microscope

Science.gov (United States)

Müller, J.-H.; Gruehn, R.

The phase transition from orthorhombic to tetragonal could be observed (in situ) with High-Resolution Transmission Electron Microscopy (HRTEM). In superconducting samples of YBa 2Cu 3O 7- x ( x=0.09) twinned areas were found which changed from orthorhombic to tetragonal symmetry upon electron irradiation parallel to the long c axis. In opposition to annealing experiments the length of the c-axis remained unchanged. The transition was reversible in the high vacuum of the electron microscope. Therefore we surmise that this reaction has no reductive character (no perceptible loss of oxygen). Within the tetragonal structure one can assume a statistical sharing (“disorder”) of oxygen by the metal atoms. The transition could also be explained by a migration of oxygen to the surface. After finishing the irradiation experiment and waiting for several minutes, the oxygen seems to occupy partially ordered positions resulting again in an orthorhombic symmetry. In some cases we could observed transition states of the structural transformation. A schematic model of the mechanism is depicted.

Structure of tetrakis(salicylaldehydato)thorium(IV)

Energy Technology Data Exchange (ETDEWEB)

Hill, R J; Rickard, C E.F. [Auckland Univ. (New Zealand). Dept. of Chemistry

1977-01-01

The structure of tetrakis(salicylaldehydato)thorium(IV) has been determined by single crystal X-ray crystallography. The crystals are tetragonal, a = 10.214, b = 23.744 A, space group P4/sub 1/. The molecules are eight coordinate, the coordination polyhedron being a dodecahedron with approximate Dsub(2d) symmetry. The dodecahedral A sites are occupied by the aldehydic oxygens and the phenolic oxygens occupy the B sites.

CeO2-stabilized tetragonal ZrO2 polycrystals (Ce-TZP ceramics)

International Nuclear Information System (INIS)

Andrade Nono, M.C. de.

1990-12-01

This work presents the development and the characterization of CeO 2 -stabilized tetragonal ZrO 2 polycrystals (Ce-TZP ceramics), since it is considered candidate material for applications as structural high performance ceramics. Sintered ceramics were fabricated from mixtures of powders containing different CeO 2 content prepared by conventional and nonconventional techniques. These powders and their resultant sintered ceramics were specified by chemical and physical characterization, compactation state and mechanical properties. The chemical characteristics were determined by chemical analysis and the physical characteristics were evaluated by phase content, particle and agglomerate size and aspect, and powder porosity. (author)

Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles study

Science.gov (United States)

Umamaheswari, R.; Yogeswari, M.; Kalpana, G.

2013-02-01

Self-consistent scalar relativistic band structure calculations for AMO (A=Li, Na, K and Rb; M=Ag and Cu) compounds have been performed using the tight-binding linear muffin-tin orbital (TB-LMTO) method within the local density approximation (LDA). At ambient conditions, these compounds are found to crystallize in tetragonal KAgO-type structure with two different space group I-4m2 and I4/mmm. Nowadays, hypothetical structures are being considered to look for new functional materials. AMO compounds have stoichiometry similar to eight-electron half-Heusler materials of type I-I-VI which crystallizes in cubic (C1b) MgAgAs-type structure with space group F-43m. For all these compounds, by interchanging the positions of atoms in the hypothetical cubic structure, three phases (α, β and γ) are formed. The energy-volume relation for these compounds in tetragonal KAgO-type structure and cubic α, β and γ phases of related structure have been obtained. Under ambient conditions these compounds are more stable in tetragonal KAgO-type (I4/mmm) structure. The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameters, c/a ratio, bulk modulus, cohesive energy and are compared with the available experimental results. The results of the electronic band structure calculations at ambient condition show that LiCuO and NaMO are indirect band gap semiconductors whereas KMO and RbMO are direct band gap semiconductors. At high pressure the band gap decreases and the phenomenon of band overlap metallization occur. Also these compounds undergo structural phase transition from tetragonal I-4m2 phase to cubic α-phase and transition pressures were calculated.

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.

Mechanism of the monoclinic-to-tetragonal phase transition induced in zirconia and hafnia by swift heavy ions

International Nuclear Information System (INIS)

Benyagoub, Abdenacer

2005-01-01

Recent results demonstrated that defect formation or amorphization are not the only structural changes induced by swift heavy ions in crystalline materials and that under certain circumstances crystalline-to-crystalline phase transitions can also occur. For instance, it was found that both zirconia and hafnia transform from the monoclinic to the tetragonal phase with a kinetics involving a double ion impact process. In order to understand the origin of this ion-beam induced phase transition, the behavior of these twin oxides was analyzed and compared. In fact, the likeness of these materials offered the unique opportunity to impose drastic constraints on the possible models proposed to explain the creation of atomic displacements in the wake of swift heavy ions. This comparison clearly suggests that the thermal spike is the most appropriate process which governs the transition from the monoclinic to the tetragonal phase in zirconia and hafnia

Ground state structure of U2Mo: static and lattice dynamics study

International Nuclear Information System (INIS)

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

2016-01-01

According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)

Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B4C4

Directory of Open Access Journals (Sweden)

Baobing Zheng

2015-03-01

Full Text Available The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B4C4 (t-B4C4 are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B4C4 under various pressures are systematically explored, the obtained results indicate that t-B4C4 is a stiffer material. The elastic anisotropies of t-B4C4 are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B4C4, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.

Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4

Directory of Open Access Journals (Sweden)

Chenxi Han

2018-03-01

Full Text Available The structural, mechanical, anisotropic, electronic, and thermal properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 in the tetragonal phase are systematically investigated in the present work. The mechanical stability is proved by the elastic constants of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4. Moreover, they all demonstrate brittleness, because B/G < 1.75, and v < 0.26. The elastic anisotropy of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 is characterized by Poisson’s ratio, Young’s modulus, the percentage of elastic anisotropy for bulk modulus AB, the percentage of elastic anisotropy for shear modulus AG, and the universal anisotropic index AU. The electronic structures of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are all wide band gap semiconductor materials, with band gaps of 4.26 eV, 3.94 eV, 3.83 eV, and 3.25 eV, respectively, when using the Heyd-Scuseria-Ernzerhof (HSE06 hybrid functional. Moreover, t-Ge3N4 is a quasi-direct gap semiconductor material. The thermodynamic properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are investigated utilizing the quasi-harmonic Debye model. The effects of temperature and pressure on the thermal expansion coefficient, heat capacity, Debye temperature, and Grüneisen parameters are discussed in detail.

Sm/Ti co-substituted bismuth ferrite multiferroics: reciprocity between tetragonality and piezoelectricity.

Science.gov (United States)

Jha, Pardeep K; Jha, Priyanka A; Singh, Prabhakar; Ranjan, Rajeev; Dwivedi, R K

2017-10-04

BiFeO 3 (BFO) systems co-modified with Ti, Sm and Sm-Ti have been investigated for piezoelectricity together with dielectric and multiferroic properties. Structural studies revealed the coexistence of orthorhombic and rhombohedral (R3c) phases for x > 0.12. Impurity phases were shown to have hardly any effect on the remanent magnetization, which rather depends on the Fe-O-Fe bond angle. The dielectric loss was reduced considerably by substitution. A correlation between the piezoelectric coefficient and tetragonality was observed in these samples. BFO co-substituted with Sm-Ti exhibited a high piezoelectric coefficient with better ferroic properties, which revealed a unique combination of green piezoelectricity and multiferroicity.

Tetragonal zirconia quantum dots in silica matrix prepared by a modified sol-gel protocol

Science.gov (United States)

Verma, Surbhi; Rani, Saruchi; Kumar, Sushil

2018-05-01

Tetragonal zirconia quantum dots (t-ZrO2 QDs) in silica matrix with different compositions ( x)ZrO2-(100 - x)SiO2 were fabricated by a modified sol-gel protocol. Acetylacetone was added as a chelating agent to zirconium propoxide to avoid precipitation. The powders as well as thin films were given thermal treatment at 650, 875 and 1100 °C for 4 h. The silica matrix remained amorphous after thermal treatment and acted as an inert support for zirconia quantum dots. The tetragonal zirconia embedded in silica matrix transformed into monoclinic form due to thermal treatment ≥ 1100 °C. The stability of tetragonal phase of zirconia is found to enhance with increase in silica content. A homogenous dispersion of t-ZrO2 QDs in silica matrix was indicated by the mapping of Zr, Si and O elements obtained from scanning electron microscope with energy dispersive X-ray analyser. The transmission electron images confirmed the formation of tetragonal zirconia quantum dots embedded in silica. The optical band gap of zirconia QDs (3.65-5.58 eV) was found to increase with increase in zirconia content in silica. The red shift of PL emission has been exhibited with increase in zirconia content in silica.

Cubic to tetragonal phase transition of Tm3+ doped nanocrystals in oxyfluoride glass ceramics

International Nuclear Information System (INIS)

Li, Yiming; Fu, Yuting; Shi, Yahui; Zhang, Xiaoyu; Yu, Hua; Zhao, Lijuan

2016-01-01

Tm 3+ ions doped β-PbF 2 nanocrystals in oxyfluoride glass ceramics with different doping concentrations and thermal temperatures are prepared by a traditional melt-quenching and thermal treatment method to investigate the structure and the phase transition of Tm 3+ doped nanocrystals. The structures are characterized by X-ray diffraction Rietveld analysis and confirmed with numerical simulation. The phase transitions are proved further by the emission spectra. Both of the doping concentration and thermal temperature can induce an O h to D 4h site symmetry distortion and a cubic to tetragonal phase transition. The luminescence of Tm 3+ doped nanocrystals at 800 nm was modulated by the phase transition of the surrounding crystal field

Growth kinetics of tetragonal and monoclinic ZrO2 crystallites in 3 mol% yttria partially stabilized ZrO2 (3Y-PSZ) precursor powder

International Nuclear Information System (INIS)

Kuo, Chih-Wei; Lee, Kuen-Chan; Yen, Feng-Lin; Shen, Yun-Hwei; Lee, Huey-Er; Wen, Shaw-Bing; Wang, Moo-Chin; Stack, Margaret Mary

2014-01-01

Highlights: • The crystalline structures were composed of tetragonal and monoclinic ZrO 2 . • Growth kinetics of t-ZrO 2 in the 3Y-PSZ precursor powder is described as: D te 2 =(4.57±0.55)t 0.12±0.02 exp(-((24.79±0.38)×10 3 )/(RT) ). • Growth kinetics of m-ZrO 2 in the 3Y-PSZ precursor powder is described as: D m 2 =(4.40±1.63)t 0.17±0.08 exp(-((66.47±3.97)×10 3 )/(RT) ). - Abstract: The growth kinetics of tetragonal and monoclinic ZrO 2 crystallites in 3 mol% yttria partially stabilized ZrO 2 (3Y-PSZ) precursor powder has been investigated using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) specific surface area analysis, transmission electron microscopy (TEM) and high resolution TEM (HRTEM). After calcination of the 3Y-PSZ precursor powder between 773 and 1073 K for 2 h, the crystalline structures were composed of tetragonal and monoclinic ZrO 2 as the primary and secondary phases, respectively. When the 3Y-PSZ precursor powder was calcined at 773 K for 2 h, the BET specific surface area was 97.13 m 2 /g, which is equivalent to a particle size of 10.30 nm. The crystallite sizes determined via XRD and BET agreed well, indicating that the powder was virtually non-agglomerated. The growth kinetics of tetragonal and monoclinic ZrO 2 crystallite isothermal growth in the 3Y-PSZ precursor powder are described by: D te 2 =(4.57±0.55)t 0.12±0.02 exp(-((24.79±0.38)×10 3 )/(RT) ) and D m 2 =(4.40±1.63)t 0.17±0.08 exp(-((66.47±3.97)×10 3 )/(RT) ), respectively, for 773K≤T≤1073K. D te and D m denote the crystallite size of tetragonal and monoclinic ZrO 2 at time t and temperature T, respectively

On the nature of phase transitions in the tetragonal tungsten bronze GdK2Nb5O15 ceramics

International Nuclear Information System (INIS)

Gagou, Y.; Lukyanchuk, I.; El Marssi, M.; Amira, Y.; Mezzane, D.; Courty, M.; Masquelier, C.; Yuzyuk, Yu. I.

2014-01-01

Phase transitions in gadolinium potassium niobate GdK 2 Nb 5 O 15 (GKN) ceramics have been investigated by x-ray diffraction, dielectric susceptibility, differential scanning calorimetry, and Raman scattering. The results of our complementary studies show that GKN exhibits two phase transitions at T c1  = 238 °C and T c2  = 375 °C attributed to the ferroelectric-antiferroelectric-paraelectric (FE-AFE-PE) phase transitions. According to the x-ray diffraction analysis, the FE and PE phases were refined in the polar P4bm and centrosymmetric P4/mbm space groups. For the intermediate phase, the structure is refined in the space group P4nc with doubling of the c unit cell parameter, which is compatible with an AFE phase. This result was confirmed by Raman spectroscopy since new low-frequency lines are activated in the AFE phase due to the Brillouin zone-folding effect, typical for the modulated phases. The presence of the AFE phase between the FE and PE phases and the complex nature of tetragonal tungsten bronze crystal structure can explain the large thermal hysteresis observed at the FE-AFE transition between heating and cooling cycle and the strong depression of the Curie-Weiss temperature T 0 . The semi-phenomenological Ising-like model based on the obtained experimental data is proposed to account for the observed FE-AFE-PE transition sequence

Adaptive ferroelectric state at morphotropic phase boundary: Coexisting tetragonal and rhombohedral phases

International Nuclear Information System (INIS)

Zhang, Yang; Xue, Dezhen; Wu, Haijun; Ding, Xiangdong; Lookman, Turab; Ren, Xiaobing

2014-01-01

With a focus on local symmetry, the microstructural basis for high piezoelectric performance in PbMg 1/3 Nb 2/3 O 3 –xPbTiO 3 (PMN–PT) ceramics at the morphotropic phase boundary (MPB) composition was investigated by means of convergent-beam electron diffraction analysis and twin diffraction pattern analysis. The local structure was found to consist of coexisting (1 0 1)-type tetragonal nanotwins and (0 0 1)-type rhombohedral nanotwins. A phenomenological theory based on crystallography is proposed to show that such nanoscale coexistence can give rise to an average monoclinic structure through strain accommodation. The average monoclinic structures (Ma and Mc) vary with temperature and composition due to the dependence on temperature and composition of the lattice parameters. Based on in situ X-ray diffraction data, we demonstrate how the polarization rotates across the MPB region in PMN–PT ceramics with varying temperatures and compositions

The Space Station as a Construction Base for Large Space Structures

Science.gov (United States)

Gates, R. M.

1985-01-01

The feasibility of using the Space Station as a construction site for large space structures is examined. An overview is presented of the results of a program entitled Definition of Technology Development Missions (TDM's) for Early Space Stations - Large Space Structures. The definition of LSS technology development missions must be responsive to the needs of future space missions which require large space structures. Long range plans for space were assembled by reviewing Space System Technology Models (SSTM) and other published sources. Those missions which will use large space structures were reviewed to determine the objectives which must be demonstrated by technology development missions. The three TDM's defined during this study are: (1) a construction storage/hangar facility; (2) a passive microwave radiometer; and (3) a precision optical system.

Infrared studies of the monoclinic-tetragonal phase transition in Pb(Zr,Ti)O3 ceramics

International Nuclear Information System (INIS)

Guarany, C A; Pelaio, L H Z; Araujo, E B; Yukimitu, K; Moraes, J C S; Eiras, J A

2003-01-01

Recently, the observation of a new monoclinic phase in the PbZr 1-x Ti x O 3 (PZT) system in the vicinity of the morphotropic phase boundary was reported. Investigations of this new phase were reported using different techniques such as high-resolution synchrotron x-ray powder diffraction and Raman spectroscopy. In this work, the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics was studied using infrared spectroscopy between 1000 and 400 cm -1 . The four possible ν 1 -stretching modes (Ti-O and Zr-O stretch) in the BO 6 octahedron in the ABO 3 structure of PZT in this region were monitored as a function of temperature. The lower-frequency mode ν 1 -(Zr-O) remains practically unaltered, while both intermediate ν 1 -(Ti-O) modes decrease linearly as temperature increases from 89 to 263 K. In contrast, the higher-frequency ν 1 -(Ti-O) and ν 1 -(Zr-O) modes present anomalous behaviour around 178 K. The singularity observed at this mode was associated with the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics

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.

Space dissipative structures

International Nuclear Information System (INIS)

Chernousenko, V.M.; Kuklin, V.M.; Panachenko, I.P.; Vorob'yov, V.M.

1990-01-01

This paper reports on a wide spectrum of oscillations that is excited due to the evolution instabilities, being in a weak above-threshold state, in the inequilibrium media with decaying spectrum. In this case the pumping, whose part is played by an intensive wave or occupation inversion in the active medium, synchronized the phases of excited modes and, thus, forms the space dissipative structure of the field. In dissipative nonlinear media with nondecaying spectrum the space structures, formed due to the development of instability, experience small-scale hexagonal modulation

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

The crystal structure and the phase transitions of pyridinium trifluoromethanesulfonate

International Nuclear Information System (INIS)

Jesariew, Dominik; Ilczyszyn, Maria M; Pietraszko, Adam

2014-01-01

The calorimetric and optical studies and the structural properties of pyridinium trifluoromethanesulfonate (abbreviated as PyHOTf) are reported. A sequence of four fully reversible solid–solid phase transitions, at 223.0, 309.0, 359.9 and 394.3 K, has been discovered. The phase transition sequence was confirmed by x-ray diffraction data. The crystal structures of three phases (V, IV and III) have been determined from the single crystal x-ray diffraction data. Structural properties of the high temperature phases are characterized using powder x-ray diffraction data measured in the 290–425 K temperature range. The structural changes triggered by the temperature change are discussed in relation to the phase transitions. Two low temperature phases (V and IV) belong to the P4 3 2 1 2 space group of the tetragonal system. The intermediate phases (III and II) are monoclinic and the prototype high temperature phase (I) is a pseudo-cubic (tetragonal) one. The low temperature phases (V and IV) are well ordered. The crystal structure of intermediate (III and II) and prototype (I) phases are characterized by high disorder of the pyridinium cations and triflate anions. (papers)

Synthesizing lattice structures in phase space

International Nuclear Information System (INIS)

Guo, Lingzhen; Marthaler, Michael

2016-01-01

In one dimensional systems, it is possible to create periodic structures in phase space through driving, which is called phase space crystals (Guo et al 2013 Phys. Rev. Lett. 111 205303). This is possible even if for particles trapped in a potential without periodicity. In this paper we discuss ultracold atoms in a driven optical lattice, which is a realization of such a phase space crystals. The corresponding lattice structure in phase space is complex and contains rich physics. A phase space lattice differs fundamentally from a lattice in real space, because its coordinate system, i.e., phase space, has a noncommutative geometry, which naturally provides an artificial gauge (magnetic) field. We study the behavior of the quasienergy band structure and investigate the dissipative dynamics. Synthesizing lattice structures in phase space provides a new platform to simulate the condensed matter phenomena and study the intriguing phenomena of driven systems far away from equilibrium. (paper)

Mechanism and conditions of the chessboard structure formation

International Nuclear Information System (INIS)

Ni, Yong; Khachaturyan, Armen G.

2008-01-01

The observations of the pseudo-periodical chessboard (CB) microstructure in metal and ceramic solid solutions indicate that this is a general phenomenon. We propose a theory and three-dimensional (3-D) computational modeling explaining the origin of the CB microstructure in the cubic → tetragonal decomposition. The 3-D modeling demonstrates that the formation of two-phase CB structures is contingent on the formation of a compositionally stabilized precursor state with the tweed structure that is spontaneously formed at the initial stage of the transformation. The modeling has shown that this tweed structure is a distribution of spatially correlated tetragonal nanodomains whose spatial arrangement has the CB topological features. This precursor tweed structure serves as a template for the precipitation of the equilibrium cubic phase. The CB-like tweed template channels the microstructure evolution towards the two-phase CB structure whose complex and detailed 3-D geometry is in excellent agreement with electron microscopic observations. The thermodynamic analysis and obtained evolution sequences allow us to formulate the necessary thermodynamic, structural and kinetic conditions for the CB structure formation. Reasons for its relative stability are discussed. It is also shown that the coherency between the cubic and tetragonal phases comprising the CB structure produces the stress-induced tetragonality of the cubic phase, orthorhombicity of the tetragonal phase, and rotations of cubic phase rods. These effects should diminish and disappear upon lifting of coherency

Various magnetic behaviors of the hydrides deriving from the tetragonal CeFeSi-type compounds

International Nuclear Information System (INIS)

Chevalier, B.; Tence, S.; Gaudin, E.; Matar, S.F.; Bobet, J.-L.

2009-01-01

The hydrides RETXH (RE = rare earth, T = transition metal and X = Si, Ge) crystallizing in the tetragonal ZrSiCuAs-type are obtained by hydrogen absorption of the intermetallics adopting the tetragonal CeFeSi-type. The H-insertion induces interesting magnetic transitions governed by two effects: the increase of the unit cell volume linked to the H-absorption and the occurrence of the RE-H chemical bonding. Some typical examples are reported in this present brief review.

Stable tetragonal phase and magnetic properties of Fe-doped HfO2 nanoparticles

Science.gov (United States)

Sales, T. S. N.; Cavalcante, F. H. M.; Bosch-Santos, B.; Pereira, L. F. D.; Cabrera-Pasca, G. A.; Freitas, R. S.; Saxena, R. N.; Carbonari, A. W.

2017-05-01

In this paper, the effect in structural and magnetic properties of iron doping with concentration of 20% in hafnium dioxide (HfO2) nanoparticles is investigated. HfO2 is a wide band gap oxide with great potential to be used as high-permittivity gate dielectrics, which can be improved by doping. Nanoparticle samples were prepared by sol-gel chemical method and had their structure, morphology, and magnetic properties, respectively, investigated by X-ray diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscopy (SEM) with electron back scattering diffraction (EBSD), and magnetization measurements. TEM and SEM results show size distribution of particles in the range from 30 nm to 40 nm with small dispersion. Magnetization measurements show the blocking temperature at around 90 K with a strong paramagnetic contribution. XRD results show a major tetragonal phase (94%).

Stable tetragonal phase and magnetic properties of Fe-doped HfO2 nanoparticles

Directory of Open Access Journals (Sweden)

T. S. N. Sales

2017-05-01

Full Text Available In this paper, the effect in structural and magnetic properties of iron doping with concentration of 20% in hafnium dioxide (HfO2 nanoparticles is investigated. HfO2 is a wide band gap oxide with great potential to be used as high-permittivity gate dielectrics, which can be improved by doping. Nanoparticle samples were prepared by sol-gel chemical method and had their structure, morphology, and magnetic properties, respectively, investigated by X-ray diffraction (XRD, transmission electron microscopy (TEM and scanning electron microscopy (SEM with electron back scattering diffraction (EBSD, and magnetization measurements. TEM and SEM results show size distribution of particles in the range from 30 nm to 40 nm with small dispersion. Magnetization measurements show the blocking temperature at around 90 K with a strong paramagnetic contribution. XRD results show a major tetragonal phase (94%.

Mechanical properties and dependence with temperature of tetragonal polycrystalline zirconia materials

International Nuclear Information System (INIS)

Orange, G.

1986-01-01

Polycrystalline zirconia materials with a high content of metastable tetragonal phase have been obtained by pressureless sintering from experimental powders. Mechanical properties have been determined at room temperature and compared with similar materials. The fracture strength (σ /SUB f/ ) and fracture toughness (K /SUB 1c/ ) temperature dependence has been studied, in air environment up to 1000 0 C. Microstructure was studied by SEM examinations of fracture faces and TEM observations. Fracture toughness (of about 10 MPa √m at room temperature) decreases from 200 0 C to 800 0 C. The critical temperature (T /SUB c/ ) is estimated at 600 0 C. We observe an important decreases of fracture strength at 200 0 C. These mechanical properties are discussed on the basis of the stability of the tetragonal phase depending on additive content, grain size and temperature

orbital selective correlation reduce in collapse tetragonal phase of CaFe2(As0.935P0.065)2 and electronic structure reconstruction studied by angel resolved photoemission spectroscopy

Science.gov (United States)

Zeng, Lingkun

We performed an angle-resolved photoemission spectroscopy (ARPES) study of the CaFe2(As0.935P0.065)2 in the collapse tetragonal(CT) phase and uncollapse tetragonal(UCT) phase. We find in the CT phase the electronic correlation dramatically reduces respective to UCT phase. Meanwhile, the reduction of correlation in CT phase show an orbital selective effect: correlation in dxy reduces the most, and then dxz/yz, while the one in dz2-r2 almost keeps the same. In CT phase, almost all bands sink downwards to higher binding energy, leading to the hole like bands around Brillouin zone(BZ) center sink below EF compared with UCT phase. However, the electron pocket around Brillouin Zone(BZ) corner(M) in UCT phase, forms a hole pocket around BZ center(Z point) in CT phase. Moreover, the dxy exhibits larger movement down to higher binding energy, resulting in farther away from dyz/xz and closer to dxy.We propose the electron filling ,namely high spin state in UCT phase to low spin state in CT phase(due to competing between crystal structure field and Hund's coupling), other than the Fermi surface nesting might be responsible for the absent of magnetic ordering.

Crystal structure and magnetic susceptibility of UOSe single crystals

International Nuclear Information System (INIS)

Kaczorowski, D.; Muenster Univ.; Poettgen, R.; Jeitschko, W.; Gajek, Z.; Zygmunt, A.

1993-01-01

The crystal structure and magnetic susceptibility behaviour of UOSe single crystals have been studied. UOSe crystalizes in the tetragonal PbFC1-type structure (space group P4/nmm) with the lattice parameters: a = 390.38(5) pm and c = 698.05(9) pm. It orders antiferromagnetically at T N =100±2 K and exhibits a very strong anisotropy in the susceptibility vs temperature variation. The magnetic and thermodynamic properties of UOSe are successfully interpreted in the framework of a perturbative ab initio crystal field approach. (Author)

Crystal structure and magnetic susceptibility of UOSe single crystals

Energy Technology Data Exchange (ETDEWEB)

Kaczorowski, D. (Polish Academy of Sciences, Wroclaw (Poland). Inst. for Low Temperature and Structure Research Muenster Univ. (Germany). Anorganisch-Chemisches Inst.); Poettgen, R.; Jeitschko, W. (Muenster Univ. (Germany). Anorganisch-Chemisches Inst.); Gajek, Z.; Zygmunt, A. (Polish Academy of Sciences, Wroclaw (Poland). Inst. for Low Temperature and Structure Research)

1993-01-01

The crystal structure and magnetic susceptibility behaviour of UOSe single crystals have been studied. UOSe crystalizes in the tetragonal PbFC1-type structure (space group P4/nmm) with the lattice parameters: a = 390.38(5) pm and c = 698.05(9) pm. It orders antiferromagnetically at T[sub N]=100[+-]2 K and exhibits a very strong anisotropy in the susceptibility vs temperature variation. The magnetic and thermodynamic properties of UOSe are successfully interpreted in the framework of a perturbative ab initio crystal field approach. (Author).

Linear electro-optical properties of tetragonal BaTiO 3

Indian Academy of Sciences (India)

Linear optical susceptibility and clamped linear electro-optical tensor coefficients of tetragonal BaTiO3 are calculated using a formalism based on bond charge theory. Calculated values are in close agreement with experimental data. The covalent Ti–O bonds constituting distorted TiO6 octahedral groups are found to be ...

Off-center Jahn-Teller ion: coupled polar and tetragonal deformations

International Nuclear Information System (INIS)

Vikhnin, V.S.; Sochava, L.S.

1979-01-01

Models of the off-center Jahn-Teller ions are considered, i.e. Ni + in SrO and Cu 27 in SrO studied earlier. Models of the off-center Jahn-Teller ion are proposed, in which mutual effect of dipole-active deformations conditioning off-centering and the Jahn-Teller tetragonal deformations takes place. Manifestations of a new type of multipit potential XY 24 of an off-center ion are considered. The Jahn-Teller effect (JTE) is studied for a duplicate in cubic environment, unharmonism of the fourth order being taken into account. In such a model of Exe of JTE, the position and quantity of minima of adiabatic potential are changed as compared with Exe of JTE taking account of unharmonism of the third order or the square Jahn-Teller interaction. While using models of the off-center Jahn-Teller ion which take account of the effect of two tetragonal Jahn-Teller deformations occurring in the Exe problem considering unharmonism of the fourth order produced on dipole-active deformations, it becomes possible to explain the experiment for SrO:Ni +

On the nature of phase transitions in the tetragonal tungsten bronze GdK{sub 2}Nb{sub 5}O{sub 15} ceramics

Energy Technology Data Exchange (ETDEWEB)

Gagou, Y.; Lukyanchuk, I.; El Marssi, M., E-mail: mimoun.elmarssi@u-picardie.fr [Laboratoire de Physique de la Matière Condensée, Université de Picardie Jules Verne, 33 rue Saint-Leu, 80039 Amiens Cedex (France); Amira, Y. [Laboratoire de Physique de la Matière Condensée, Université de Picardie Jules Verne, 33 rue Saint-Leu, 80039 Amiens Cedex (France); Laboratoire de la Matière Condensée et Nanostructures, FSTG, Université Cadi Ayyad Marrakech, Maroc (Morocco); Mezzane, D. [Laboratoire de la Matière Condensée et Nanostructures, FSTG, Université Cadi Ayyad Marrakech, Maroc (Morocco); Courty, M.; Masquelier, C. [Laboratoire de Réactivité et Chimie des Solides, UMR 7314, Université de Picardie Jules Verne, Pôle Scientifique, 33 rue Saint-Leu, 80039 Amiens Cedex 1 (France); Yuzyuk, Yu. I. [Faculty of Physics, Southern Federal University, 5, Zorge Str. Rostov-on-Don 344090 (Russian Federation)

2014-02-14

Phase transitions in gadolinium potassium niobate GdK{sub 2}Nb{sub 5}O{sub 15} (GKN) ceramics have been investigated by x-ray diffraction, dielectric susceptibility, differential scanning calorimetry, and Raman scattering. The results of our complementary studies show that GKN exhibits two phase transitions at T{sub c1} = 238 °C and T{sub c2} = 375 °C attributed to the ferroelectric-antiferroelectric-paraelectric (FE-AFE-PE) phase transitions. According to the x-ray diffraction analysis, the FE and PE phases were refined in the polar P4bm and centrosymmetric P4/mbm space groups. For the intermediate phase, the structure is refined in the space group P4nc with doubling of the c unit cell parameter, which is compatible with an AFE phase. This result was confirmed by Raman spectroscopy since new low-frequency lines are activated in the AFE phase due to the Brillouin zone-folding effect, typical for the modulated phases. The presence of the AFE phase between the FE and PE phases and the complex nature of tetragonal tungsten bronze crystal structure can explain the large thermal hysteresis observed at the FE-AFE transition between heating and cooling cycle and the strong depression of the Curie-Weiss temperature T{sub 0}. The semi-phenomenological Ising-like model based on the obtained experimental data is proposed to account for the observed FE-AFE-PE transition sequence.

In-situ structural investigations of ferroelasticity in soft and hard rhombohedral and tetragonal PZT

Energy Technology Data Exchange (ETDEWEB)

Morozov, Maxim I., E-mail: maximm@alumni.ntnu.no; Einarsrud, Mari-Ann; Tolchard, Julian R.; Grande, Tor [Department of Materials Science and Engineering, Norwegian University of Science and Technology, NO-7491 Trondheim (Norway); Geiger, Philipp T.; Webber, Kyle G. [Department of Materials Science, Friedrich-Alexander-Universität Erlangen-Nürnberg, 91058 Erlangen (Germany); Damjanovic, Dragan [Ceramics Laboratory, Swiss Federal Institute of Technology in Lausanne-EPFL, 1015 Lausanne (Switzerland)

2015-10-28

Despite the technological importance of hard and soft PZT, Pb(Zr,Ti)O{sub 3}, ceramics, the mechanisms of ferroelectric hardening and softening remain widely discussed in the literature. The hardening and softening phenomena have traditionally been investigated in relation with dielectric manifestations such as aging of the dielectric susceptibility and constriction of the polarization-electric field hysteresis loop. Here, we present a systematic investigation of the ferroelectric and ferroelastic properties of soft and hard PZT in both the tetragonal and rhombohedral phases. A particular focus has been devoted to ferroelastic domain switching by characterizing the macroscopic mechanical constitutive behavior and in-situ synchrotron X-ray diffraction during compression. It is demonstrated that variation of the ordering state of point defects in PZT ceramics affects the switching behavior of both ferroelectric and ferroelastic domains under mechanical or electrical fields. Softening of the mechanical and electrical properties of originally hard PZT ceramics was conferred by quenching the materials from above the Curie temperature. The present findings are discussed with respect to the current understanding of hardening-softening transitions in ferroelectric materials.

The covalent effect on the energy levels of d3 ions in tetragonal compounds

International Nuclear Information System (INIS)

Li, Dong-Yang; Du, Mao-Lu

2015-01-01

For d 3 ions in covalent compounds with tetragonal symmetry, this paper presents a complete energy matrix, in which the different covalence of t 2 and e orbitals is considered not only in the electrostatic repulsions part of energy matrix elements but also in the crystal-field potential part of energy matrix elements. With taking and no taking the crystal field parameter B 00 0 into account, the effect of covalence on the energy levels of d 3 ions system were investigated, respectively. The investigation shows that it is very necessary for considering the different covalence of t 2 and e orbitals in both electrostatic repulsions part and crystal-field potential part when the optical properties of d 3 ions in strong covalent compounds with tetragonal symmetry is investigated. On the other hand, the crystal field parameter B 00 0 has a significant effect on the energy levels, and should be considered in investigations of d 3 ions in strong covalent compounds with tetragonal symmetry. Application to calculating the energy levels for Co 2+ in CdGa 2 Se 4 , the calculated results are in agreement with the experiment data

CMsearch: simultaneous exploration of protein sequence space and structure space improves not only protein homology detection but also protein structure prediction

KAUST Repository

Cui, Xuefeng

2016-06-15

Motivation: Protein homology detection, a fundamental problem in computational biology, is an indispensable step toward predicting protein structures and understanding protein functions. Despite the advances in recent decades on sequence alignment, threading and alignment-free methods, protein homology detection remains a challenging open problem. Recently, network methods that try to find transitive paths in the protein structure space demonstrate the importance of incorporating network information of the structure space. Yet, current methods merge the sequence space and the structure space into a single space, and thus introduce inconsistency in combining different sources of information. Method: We present a novel network-based protein homology detection method, CMsearch, based on cross-modal learning. Instead of exploring a single network built from the mixture of sequence and structure space information, CMsearch builds two separate networks to represent the sequence space and the structure space. It then learns sequence–structure correlation by simultaneously taking sequence information, structure information, sequence space information and structure space information into consideration. Results: We tested CMsearch on two challenging tasks, protein homology detection and protein structure prediction, by querying all 8332 PDB40 proteins. Our results demonstrate that CMsearch is insensitive to the similarity metrics used to define the sequence and the structure spaces. By using HMM–HMM alignment as the sequence similarity metric, CMsearch clearly outperforms state-of-the-art homology detection methods and the CASP-winning template-based protein structure prediction methods.

Growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallites in 3 mol% yttria partially stabilized ZrO{sub 2} (3Y-PSZ) precursor powder

Energy Technology Data Exchange (ETDEWEB)

Kuo, Chih-Wei [Department of Resources Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Lee, Kuen-Chan [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Yen, Feng-Lin, E-mail: flyen@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Shen, Yun-Hwei [Department of Resources Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Lee, Huey-Er [Department of Dentistry, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Department of Dentistry, Kaohsiung Medical University, Chung Ho Memorial Hospital, 100 Tzyou 1st Road, Kaohsiung 807, Taiwan (China); Wen, Shaw-Bing [General Education Center, Meiho Institute of Technology, 23 Pingguang Road, Neipu, Pingtung 91202, Taiwan (China); Wang, Moo-Chin, E-mail: mcwang@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Stack, Margaret Mary [Department of Mechanical and Aerospace Engineering, University of Strathclyde, 75 Montrose Street, Glasgow (United Kingdom)

2014-04-01

Highlights: • The crystalline structures were composed of tetragonal and monoclinic ZrO{sub 2}. • Growth kinetics of t-ZrO{sub 2} in the 3Y-PSZ precursor powder is described as: D{sub te}{sup 2}=(4.57±0.55)t{sup 0.12±0.02}exp(-((24.79±0.38)×10{sup 3})/(RT) ). • Growth kinetics of m-ZrO{sub 2} in the 3Y-PSZ precursor powder is described as: D{sub m}{sup 2}=(4.40±1.63)t{sup 0.17±0.08}exp(-((66.47±3.97)×10{sup 3})/(RT) ). - Abstract: The growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallites in 3 mol% yttria partially stabilized ZrO{sub 2} (3Y-PSZ) precursor powder has been investigated using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) specific surface area analysis, transmission electron microscopy (TEM) and high resolution TEM (HRTEM). After calcination of the 3Y-PSZ precursor powder between 773 and 1073 K for 2 h, the crystalline structures were composed of tetragonal and monoclinic ZrO{sub 2} as the primary and secondary phases, respectively. When the 3Y-PSZ precursor powder was calcined at 773 K for 2 h, the BET specific surface area was 97.13 m{sup 2}/g, which is equivalent to a particle size of 10.30 nm. The crystallite sizes determined via XRD and BET agreed well, indicating that the powder was virtually non-agglomerated. The growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallite isothermal growth in the 3Y-PSZ precursor powder are described by: D{sub te}{sup 2}=(4.57±0.55)t{sup 0.12±0.02}exp(-((24.79±0.38)×10{sup 3})/(RT) ) and D{sub m}{sup 2}=(4.40±1.63)t{sup 0.17±0.08}exp(-((66.47±3.97)×10{sup 3})/(RT) ), respectively, for 773K≤T≤1073K. D{sub te} and D{sub m} denote the crystallite size of tetragonal and monoclinic ZrO{sub 2} at time t and temperature T, respectively.

CdWO4 polymorphs: Selective preparation, electronic structures, and photocatalytic activities

International Nuclear Information System (INIS)

Yan, Tingjiang; Li, Liping; Tong, Wenming; Zheng, Jing; Wang, Yunjian; Li, Guangshe

2011-01-01

This work explored the selective synthesis of polymorphs of CdWO 4 in either tetragonal or monoclinic phase by optimizing the experimental parameters. Systematic characterization indicated that both polymorphs possessed similar spherical morphologies but different structural building blocks. Electronic structures calculations for both polymorphs demonstrated the same constructions of conduction band or valence band, while the conduction band widths of both polymorphs were quite different. Both CdWO 4 polymorphs exhibited good photocatalytic activity for degradation of methyl orange under UV light irradiation. When comparing to some other well-known tungstate oxide materials, the photocatalytic activity was found to follow such a consequence, monoclinic CdWO 4 ∼monoclinic ZnWO 4 >tetragonal CdWO 4 >tetragonal CaWO 4 . The specific photocatalytic activity of monoclinic CdWO 4 was even higher than that of commercial TiO 2 photocatalyst (Degussa P25). The increased activity from the tetragonal CdWO 4 to the monoclinic was consistent with the trend of the decreased symmetry, and this could be explained in terms of the geometric structures and electronic structures for both polymorphs. -- Graphical abstract: Monoclinic CdWO 4 exhibited a much higher photocatalytic activity than the tetragonal form owing to the lower symmetry, more distorted geometric structure, and the dispersive band configuration. Display Omitted Research highlights: → Polymorphs of CdWO 4 in either tetragonal or monoclinic phase were selectively synthesized. → Both polymorphs possessed similar spherical morphologies, while the relevant structural building blocks were different. → Photocatalytic activities of CdWO 4 polymorphs depended strongly on the symmetry, geometric structure, as well as band configuration.

Hydrothermal degradation of tetragonal ZrO2 ceramic components used in dental applications

International Nuclear Information System (INIS)

Mukaeda, L.E.; Robin, A.; Taguchi, S.P.

2009-01-01

With the evolution of the dental restoration techniques, a considerable growth in the demand of ceramic products occurred. These materials present good strength associated to reliability. In this work, micrometric and nanometric scale tetragonal ZrO 2 blocks were sintered at 1500 deg C-2h and 1350 deg C-2h, respectively, ground and polished. Ceramics with relative density higher than 98% were obtained. The specimens were immersed in hot water (150 deg C), for times ranging from 10h to 30h. The mass variation of the samples was measured and the crystalline phases present before and after the degradation tests were identified by X-ray diffractometry, in order to evaluate the capacity of these ceramics in resisting to aqueous medium exposure. Materials with nanometric structure present higher resistance to degradation than those with micrometric scale, and this interferes in structural stability after the test, and reduces the martensitic transformation. (author)

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

Complete titanium substitution by boron in a tetragonal prism: exploring the complex boride series Ti(3-x)Ru(5-y)Ir(y)B(2+x) (0 ≤ x ≤ 1 and 1 theory.

Science.gov (United States)

Fokwa, Boniface P T; Hermus, Martin

2011-04-18

Polycrystalline samples and single crystals of four members of the new complex boride series Ti(3-x)Ru(5-y)Ir(y)B(2+x) (0 ≤ x ≤ 1 and 1 X-ray diffraction as well as energy- and wavelength-dispersive X-ray spectroscopy analyses. They crystallize with the tetragonal Ti(3)Co(5)B(2) structure type in space group P4/mbm (No. 127). Tetragonal prisms of Ru/Ir atoms are filled with titanium in the boron-poorest phase (Ti(3)Ru(2.9)Ir(2.1)B(2)). Gradual substitution of titanium by boron then results in the successive filling of this site by a Ti/B mixture en route to the complete boron occupation, leading to the boron-richest phase (Ti(2)Ru(2.8)Ir(2.2)B(3)). Furthermore, both ruthenium and iridium share two sites in these structures, but a clear Ru/Ir site preference is found. First-principles density functional theory calculations (Vienna ab initio simulation package) on appropriate structural models (using a supercell approach) have provided more evidence on the stability of the boron-richest and -poorest phases, and the calculated lattice parameters corroborate very well with the experimentally found ones. Linear muffin-tin orbital atomic sphere approximation calculations further supported these findings through crystal orbital Hamilton population bonding analyses, which also show that the Ru/Ir-B and Ru/Ir-Ti heteroatomic interactions are mainly responsible for the structural stability of these compounds. Furthermore, some stable and unstable phases of this complex series could be predicted using the rigid-band model. According to the density of states analyses, all phases should be metallic conductors, as was expected from these metal-rich borides.

The crystal structure and morphology of NiO-YSZ composite that prepared from local zircon concentrate of Bangka Island

Energy Technology Data Exchange (ETDEWEB)

Rahmawati, F., E-mail: fitria@mipa.uns.ac.id; Apriyani, K.; Heraldy, E. [Research Group of Solid State Chemistry & Catalysis, Department of Chemistry, Sebelas Maret University, Jl. Ir. Sutami 36A Kentingan Surakarta (Indonesia); Soepriyanto, S. [Department of Metallurgical Engineering, Faculty of Mining and Petroleum Engineering, Institut Teknologi Bandung, Jl. Ganesha 10 Bandung 40132 (Indonesia)

2016-03-29

In order to increase the economic value of local zircon concentrate from Bangka Island, NiO-YSZ was synthesized from Zirconia, ZrO{sub 2} that was prepared from local zircon concentrate. The NiO-YSZ composite was synthesized by solid state reaction method. XRD analysis equipped with Le Bail refinement was carried out to analyze the crystal structure and cell parameters of the prepared materials. The result showed that zirconia was crystallized in tetragonal structure with a space group of P42/NMC. Yttria-Stabilized-Zirconia (YSZ) was prepared by doping 8% mol yttrium oxide into zirconia and then sintered at 1250°C for 3 hours. Doping of 8% mol Yttria allowed phase transformation of zirconia from tetragonal into the cubic structure. Meanwhile, the composite of NiO-YSZ consists of two crystalline phases, i.e. the NiO with cubic structure and the YSZ with cubic structure. SEM analysis of the prepared materials shows that the addition of NiO into YSZ allows the morphology to become more roughness with larger grain size.

Spinor structures on homogeneous spaces

International Nuclear Information System (INIS)

Lyakhovskii, V.D.; Mudrov, A.I.

1993-01-01

For multidimensional models of the interaction of elementary particles, the problem of constructing and classifying spinor fields on homogeneous spaces is exceptionally important. An algebraic criterion for the existence of spinor structures on homogeneous spaces used in multidimensional models is developed. A method of explicit construction of spinor structures is proposed, and its effectiveness is demonstrated in examples. The results are of particular importance for harmonic decomposition of spinor fields

Stress-induced martensitic transformation and ferroelastic deformation adjacent microhardness indents in tetragonal zirconia single crystals

International Nuclear Information System (INIS)

Chien, F.R.; Ubic, F.J.; Prakash, V.; Heuer, A.H.

1998-01-01

The stress-induced tetragonal to monoclinic (t → m) martensitic transformation, stress-induced ferroelastic domain switching, and dislocation slip were induced by Vickers microindentation at elevated temperatures in polydomain single crystals of 3 mol%-Y 2 O 3 -stabilized tetragonal ZrO 2 single crystals (3Y-TZS). Chemical etching revealed traces along t directions adjacent to indentations, and Raman spectroscopy and TEM have shown that these traces are caused by products of the martensitic transformation, i.e. the monoclinic product phase forms primarily as thin, long plates with a habit plane approximately on (bar 301) m . This habit plane and the associated shear strain arising from the transformation, visible in TEM micrographs at the intersection of crystallographically equivalent martensite plates, were successfully predicted using the observed lattice correspondence and the phenomenological invariant plane strain theory of martensitic transformations. The extent of the martensitic transformation increased with increasing temperature from room temperature up to 300 C, but then decreased at higher temperatures. Ferroelastic deformation of tetragonal ZrO 2 has been observed at all temperatures up to 1,000 C. At the highest temperature, only ferroelastic domain switching and dislocation slip occurred during indentation-induced deformation

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

International Nuclear Information System (INIS)

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

2004-01-01

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

Low temperature electron microscopy on the cubic-tetragonal transformation of V3Si

Science.gov (United States)

Onozuka, T.; Ohnishi, N.; Hirabayashi, M.

1988-04-01

The cubic-tetragonal martensitic transition of V3Si and its precursor have been investigated in the temperature range from 13 K to 80 K using a 1 MV electron microscope with a double-tilting cold stage. Below the transition temperature Tm = 19 K, fine twin lamellae appear parallel to {110} plane traces, being connected continuously with mottled striations having the same orientation. Fine striations along {110} traces or so-called tweeds are observed below 50 K at the precursor of the structural phase transition. The image contrast of mottled striations and tweed patterns is attributed to the presence of lattice distortion owing to the softening of the shear modulus. Reversible changes of the patterns recorded with a TV-VTR system during cooling and heating processes were discussed briefly.

/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.

Electronic structures and superconductivity in LuTE2Si2 phases (TE = d-electron transition metal)

Science.gov (United States)

Samsel-Czekała, M.; Chajewski, G.; Wiśniewski, P.; Romanova, T.; Hackemer, A.; Gorzelniak, R.; Pikul, A. P.; Kaczorowski, D.

2018-05-01

In the course of our search for unconventional superconductors amidst the 1:2:2 phases, we have re-investigated the LuTE2Si2 compounds with TE = Fe, Co, Ni, Ru, Pd and Pt. In this paper, we present the results of our fully relativistic ab initio calculations of the band structures, performed using the full-potential local-orbital code. The theoretical data are supplemented by the results of low-temperature electrical transport and specific heat measurements performed down to 0.35 K. All the materials studied but LuPt2Si2 crystallize with the body-centered tetragonal ThCr2Si2-type structure (space group I4/mmm). Their Fermi surfaces exhibit a three-dimensional multi-band character. In turn, the Pt-bearing compound adopts the primitive tetragonal CaBe2Ge2-type structure (space group P4/nmm), and its Fermi surface consists of predominantly quasi-two-dimensional sheets. Bulk superconductivity was found only in LuPd2Si2 and LuPt2Si2 (independent of the structure type and dimensionality of the Fermi surface). The key superconducting characteristics indicate a fully-gapped BCS type character. Though the electronic structure of LuFe2Si2 closely resembles that of the unconventional superconductor YFe2Ge2, this Lu-based silicide exhibits neither superconductivity nor spin fluctuations at least down to 0.35 K.

Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the MPB region of (1-x)Bi(Mg_1_/_2Ti_1_/_2)O_3_-_xPbTiO_3

International Nuclear Information System (INIS)

Upadhyay, A.; Singh, A.K.

2016-01-01

The results of the room temperature structural studies on (1-x)Bi(Mg_1_/_2Ti_1_/_2)O_3_-_xPbTiO_3 ceramics using Rietveld analysis of the powder X-ray diffraction data in the composition range 0.28≤x≤0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4mm) phases in the composition range 0.33≤x≤0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28≤x≤0.32. The structure for the compositions with x≥0.45 is found to be predominantly tetragonal with space group P4mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x=0.35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size. (author)

Crystal structures of the double perovskites Ba2Sr1-x Ca x WO6

International Nuclear Information System (INIS)

Fu, W.T.; Akerboom, S.; IJdo, D.J.W.

2007-01-01

Structures of the double perovskites Ba 2 Sr 1- x Ca x WO 6 have been studied by the profile analysis of X-ray diffraction data. The end members, Ba 2 SrWO 6 and Ba 2 CaWO 6 , have the space group I2/m (tilt system a 0 b - b - ) and Fm3-barm (tilt system a 0 a 0 a 0 ), respectively. By increasing the Ca concentration, the monoclinic structure transforms to the cubic one via the rhombohedral R3-bar phase (tilt system a - a - a - ) instead of the tetragonal I4/m phase (tilt system a 0 a 0 c - ). This observation supports the idea that the rhombohedral structure is favoured by increasing the covalency of the octahedral cations in Ba 2 MM'O 6 -type double perovskites, and disagrees with a recent proposal that the formation of the π-bonding, e.g., d 0 -ion, determines the tetragonal symmetry in preference to the rhombohedral one. - Graphical abstract: Enlarged sections showing the evolution of the basic (222) and (400) reflections in Ba 2 Sr 1- x Ca x WO 6 . Tick marks below are the positions of Bragg's reflections calculated using the space groups I2/m (x=0), R3-bar (x=0.25, 0.5 and 0.75) and Fm3-barm (x=1), respectively

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.

X-ray magnetic circular dichroism and hard X-ray photoelectron spectroscopy of tetragonal Mn72Ge28 epitaxial thin film

Science.gov (United States)

Kim, Jinhyeok; Mizuguchi, Masaki; Inami, Nobuhito; Ueno, Tetsuro; Ueda, Shigenori; Takanashi, Koki

2018-04-01

An epitaxially grown Mn72Ge28 film with a tetragonal crystal structure was fabricated. It was clarified that the film had a perpendicular magnetization and a high perpendicular magnetic anisotropy energy of 14.3 Merg/cm3. The electronic structure was investigated by X-ray magnetic circular dichroism and hard X-ray photoelectron spectroscopy. The obtained X-ray magnetic circular dichroism spectrum revealed that the Mn orbital magnetic moment governed the magnetocrystalline anisotropy of the Mn72Ge28 film. A doublet structure was observed for the Mn 2p3/2 peak of hard X-ray photoelectron spectrum, indicating the spin exchange interaction between the 2p core-hole and 3d valence electrons.

Dynamical structure of space and time

International Nuclear Information System (INIS)

Sannikov-Proskuryakov, S.S.

2000-01-01

A mathematically correct solution of the problem of ultraviolet divergences requires a radical change of our ideas on space and matter. We show that the space is a discontinuum in small which is the carrier of a new dynamical structure. Taking into account this structure, a new theory of elementary particles can be suggested

Atomistic studies of cation transport in tetragonal ZrO2 during zirconium corrosion

International Nuclear Information System (INIS)

Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

2015-01-01

Zirconium alloys are the major fuel cladding materials in current reactors. The water-side corrosion is a significant degradation mechanism of these alloys. During corrosion, the transport of oxidizing species in zirconium dioxide (ZrO 2 ) determines the corrosion kinetics. Previously, it has been argued that the outward diffusion of cations is important for forming protective oxides. In this work, the migration of Zr defects in tetragonal ZrO 2 is studied with temperature accelerated dynamics and molecular dynamics simulations. The results show that Zr interstitials have anisotropic diffusion and migrate preferentially along the [001] or c direction in tetragonal ZrO 2 . The compressive stresses can increase the Zr interstitial migration barrier significantly. The migration of Zr interstitials at a grain boundary is much slower than in a bulk oxide. The implications of these atomistic simulation results in the Zr corrosion are discussed. (authors)

Retention at room temperature of the tetragonal t''-form in Sc{sub 2}O{sub 3}-doped ZrO{sub 2} nanopowders

Energy Technology Data Exchange (ETDEWEB)

Abdala, Paula M., E-mail: pabdala@citefa.gov.a [CINSO (Centro de Investigaciones en Solidos), CITEFA-CONICET, J.B. de La Salle 4397, 1603 Villa Martelli, Pcia. de Buenos Aires (Argentina); Lamas, Diego G. [CINSO (Centro de Investigaciones en Solidos), CITEFA-CONICET, J.B. de La Salle 4397, 1603 Villa Martelli, Pcia. de Buenos Aires (Argentina); Fantini, Marcia C.A.; Craievich, Aldo F. [Instituto de Fisica, FAP, USP, Travessa R da Rua do Matao, No. 187, Cidade Universitaria, 05508-900 Sao Paulo (Brazil)

2010-04-16

Synchrotron X-ray powder diffraction was applied to the study of the effect of crystallite size on the crystal structure of ZrO{sub 2}-10 mol% Sc{sub 2}O{sub 3} nanopowders synthesized by a nitrate-lysine gel-combustion route. Nanopowders with different average crystallite sizes were obtained by calcination at several temperatures, ranging from 650 to 1200 {sup o}C. The metastable t''-form of the tetragonal phase, exhibiting a cubic unit cell and tetragonal P4{sub 2}/nmc spatial symmetry, was retained at room temperature in fine nanocrystalline powders, completely avoiding the presence of the stable rhombohedral {beta} phase. Differently, this phase was identified in samples calcined at high temperatures and its content increased with increasing crystallite size. The critical maximum crystallite size for the retention of the mestastable t''-form resulted of about 35 nm.

Emulating a flexible space structure: Modeling

Science.gov (United States)

Waites, H. B.; Rice, S. C.; Jones, V. L.

1988-01-01

Control Dynamics, in conjunction with Marshall Space Flight Center, has participated in the modeling and testing of Flexible Space Structures. Through the series of configurations tested and the many techniques used for collecting, analyzing, and modeling the data, many valuable insights have been gained and important lessons learned. This paper discusses the background of the Large Space Structure program, Control Dynamics' involvement in testing and modeling of the configurations (especially the Active Control Technique Evaluation for Spacecraft (ACES) configuration), the results from these two processes, and insights gained from this work.

Structure of twistor and H-spaces

International Nuclear Information System (INIS)

Lugo, G.G.

1979-01-01

In chapter one, we review briefly the spinor and twistor formalisms in general relativity. Following some suggestions of A.H. Taub, we show that the local twistor structure of a general curved space-time is closely related to the conformal structure used by B.G. Schmidt to define conformal infinity. In particular, we prove that the normal Cartan connection of the conformal bundle coincides with the connection which gives the covariant derivative of local twistors. In chapter two, we use the results of E.T. Newman and J. Plebanski to construct some explicit self-dual metrics. These solutions are of interest because they are good candidates for what we would like to call asymptotically flat H-spaces. Furthermore, by a closer look at these metrics, we may gain more insight into the behavior of twistor spaces near the boundary. In chapter three, we study the geometric structure of twistor spaces associated with asymptotically flat space-times. We show that the space of asymptotic projective twistors, PT + , is an Einstein Kaehler manifold of constant holomorphic sectional curvature. We also give a brief description of the twistor space construction of the metrics in chapter two. In chapter four, we apply the Chern-Moser theory of the pseudoconformal geometry of real hypersurfaces in complex manifolds to study the structure of the boundary PN of PT + . Using some ideas due to S. Webster, we show that the Chern-Moser curvature invariants of PN coincide with the Kaehler curvature invariants of PT + . From the results of chapter three, we deduce that the pseudoconformal geodesics (chains) of the boundary are nicely behaved

Moduli spaces of convex projective structures on surfaces

DEFF Research Database (Denmark)

Fock, V. V.; Goncharov, A. B.

2007-01-01

We introduce explicit parametrisations of the moduli space of convex projective structures on surfaces, and show that the latter moduli space is identified with the higher Teichmüller space for defined in [V.V. Fock, A.B. Goncharov, Moduli spaces of local systems and higher Teichmüller theory, math.......AG/0311149]. We investigate the cluster structure of this moduli space, and define its quantum version....

q-deformed phase-space and its lattice structure

International Nuclear Information System (INIS)

Wess, J.

1998-01-01

Quantum groups lead to an algebraic structure that can be realized on quantum spaces. These are non-commutative spaces that inherit a well-defined mathematical structure from the quantum group symmetry. In turn, such quantum spaces can be interpreted as non-commutative configuration spaces for physical systems. We study the non-commutative Euclidean space that is based on the quantum group SO q (3)

Hydrothermal degradation of tetragonal ZrO{sub 2} ceramic components used in dental applications; Efeito da degradacao em meio aquoso de componentes ceramicos a base de ZrO{sub 2} tetragonal para uso odontologico

Energy Technology Data Exchange (ETDEWEB)

Mukaeda, L.E.; Robin, A.; Taguchi, S.P. [Universidade de Sao Paulo (DEMAR/EEL/USP), Lorena, SP (Brazil). Escola de Engenharia de Lorena. Dept. de Engenharia de Materiais; Santos, C. [ProtMat Materiais Avancados, Guaratingueta, SP (Brazil)

2009-07-01

With the evolution of the dental restoration techniques, a considerable growth in the demand of ceramic products occurred. These materials present good strength associated to reliability. In this work, micrometric and nanometric scale tetragonal ZrO{sub 2} blocks were sintered at 1500 deg C-2h and 1350 deg C-2h, respectively, ground and polished. Ceramics with relative density higher than 98% were obtained. The specimens were immersed in hot water (150 deg C), for times ranging from 10h to 30h. The mass variation of the samples was measured and the crystalline phases present before and after the degradation tests were identified by X-ray diffractometry, in order to evaluate the capacity of these ceramics in resisting to aqueous medium exposure. Materials with nanometric structure present higher resistance to degradation than those with micrometric scale, and this interferes in structural stability after the test, and reduces the martensitic transformation. (author)

Toughening of dental porcelain by tetragonal ZrO2 additions

International Nuclear Information System (INIS)

Morena, R.; Lockwood, P.E.; Evans, A.L.; Fairhurst, C.W.

1986-01-01

The effect of mechanical behavior of ZrO 2 additions to a dental porcelain was investigated. The ZrO 2 was introduced into the glassy matrix phase of the porcelain by refritting the all-glass porcelain constituent. X-ray diffraction indicated that a sizeable fraction of the ZrO 2 was retained in the tetragonal from after the porcelain was fired. Zirconia additions to the porcelain produced substantial improvements in fracture toughness, strength, and thermal shock resistance

Structure of AlmFe

International Nuclear Information System (INIS)

Skjerpe, P.

1988-01-01

The metastable phase Al m Fe (m=4.9-4.4, bodycentred tetragonal, a=8.84, c=21.6 A) has been examined by transmission electron microscopy and high-resolution electron microscopy (HREM). Crystals, 1-10 μm in size, were extracted from a cast Al-0.25 wt%Fe-0.13wt%Si alloy of commercial purity. By the use of electron diffraction patterns, a possible structure model for Al m Fe was set up, assuming space group I4/mmm. The model was in qualitative agreement with diffraction patterns as well as HREM micrographs, recorded in and . Streaks along hhO in the diffraction patterns were ascribed to faults on (110). (orig.)

Lightweight Space Tug body structure

International Nuclear Information System (INIS)

Lager, J.R.

1976-01-01

Lightweight honeycomb sandwich construction using a wide variety of metal and fibrous composite faceskins was used in the design of a typical Space Tug skirt structure. Relatively low magnitude combined loading of axial compression and torsion resulted in designs using ultrathin faceskins, light-weight honeycomb cores, and thin faceskin/core adhesive bond layers. Two of the designs with metal faceskins (aluminum and titanium) and four with fibrous composite faceskins (using combinations of fiberglass, boron, and graphite) were evaluated through the fabrication and structural test of a series of small development panels. The two most promising concepts with aluminum and graphite/epoxy faceskins, were further evaluated through the fabrication and structural test of larger compression and shear panels. All panels tested exceeded design ultimate load levels, thereby, verifying the structural integrity of the selected designs. Projected skirt structural weights for the graphite/epoxy and aluminum concepts fall within original weight guidelines established for the Space Tug vehicle

Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6, the new tellurite halides of the tetragonal Rb_6LiNd_1_1[SeO_3]_1_2Cl_1_6 structure type

International Nuclear Information System (INIS)

Charkin, Dmitri O.; Black, Cameron; Downie, Lewis J.; Sklovsky, Dmitry E.; Berdonosov, Peter S.; Olenev, Andrei V.; Zhou, Wuzong; Lightfoot, Philip; Dolgikh, Valery A.

2015-01-01

Two new rare-earth – alkali – tellurium oxide halides were synthesized by a salt flux technique and characterized by single-crystal X-ray diffraction. The structures of the new compounds Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 (I) and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6 (II) (both tetragonal, space group I4/mcm) correspond to the sequence of [MLn_1_1(TeO_3)_1_2] and [M_6X_1_6] layers and bear very strong similarities to those of known selenite analogs. We discuss the trends in similarities and differences in compositions and structural details between the Se and Te compounds; more members of the family are predicted. - Graphical abstract: Two new rare-earth – alkali – tellurium oxide halides were predicted and synthesized. - Highlights: • Two new rare-earth – alkali – tellurium oxide halides were synthesized. • They adopt slab structure of rare earth-tellurium-oxygen and CsCl-like slabs. • The Br-based CsCl-like slabs have been observed first in this layered family.

Thermal stability of simple tetragonal and hexagonal diamond germanium

Science.gov (United States)

Huston, L. Q.; Johnson, B. C.; Haberl, B.; Wong, S.; Williams, J. S.; Bradby, J. E.

2017-11-01

Exotic phases of germanium, that form under high pressure but persist under ambient conditions, are of technological interest due to their unique optical and electrical properties. The thermal evolution and stability of two of these exotic Ge phases, the simple tetragonal (st12) and hexagonal diamond (hd) phases, are investigated in detail. These metastable phases, formed by high pressure decompression in either a diamond anvil cell or by nanoindentation, are annealed at temperatures ranging from 280 to 320 °C for st12-Ge and 200 to 550 °C for hd-Ge. In both cases, the exotic phases originated from entirely pure Ge precursor materials. Raman microspectroscopy is used to monitor the phase changes ex situ following annealing. Our results show that hd-Ge synthesized via a pure form of a-Ge first undergoes a subtle change in structure and then an irreversible phase transformation to dc-Ge with an activation energy of (4.3 ± 0.2) eV at higher temperatures. St12-Ge was found to transform to dc-Ge with an activation energy of (1.44 ± 0.08) eV. Taken together with results from previous studies, this study allows for intriguing comparisons with silicon and suggests promising technological applications.

Magnetic properties of the tetragonal RCuGa{sub 3} (R=Pr, Nd and Gd) single crystals

Energy Technology Data Exchange (ETDEWEB)

Nagalakshmi, R., E-mail: nagaphys@yahoo.com [Department of Physics, National Institute of Technology, Tiruchirappalli 6200015 (India); Kulkarni, Ruta; Dhar, S.K.; Thamizhavel, A. [DCMPMS, Tata Institute of Fundamental Research, Mumbai 400005 (India); Krishnakumar, V. [Department of Physics, Periyar University, Salem 636011 (India); Reiffers, Marian; Čurlík, Ivan [Institute of Experimental Physics, Watsonova 47, SK-040 01 Kosice (Slovakia); Department of Physics, University of Presov, 17 Novembra 1, SK-080 01 (Slovakia); Hagemann, Hans; Lovy, Dominique [Department of Physical Chemistry, University of Geneva, Geneva (Switzerland); Nallamuthu, S. [Department of Physics, National Institute of Technology, Tiruchirappalli 6200015 (India)

2015-07-15

Single crystals of tetragonal RCuGa{sub 3} (R=La, Pr, Nd and Gd), with BaNiSn{sub 3} type structure (space group I4 mm), have been grown by high temperature solution growth technique using Ga as flux. Their magnetic properties were determined by heat capacity and the measurement of magnetization and electrical resistivity along [100] and [001] directions. Except LaCuGa{sub 3}, the compounds order magnetically. PrCuGa{sub 3} undergoes a ferromagnetic transition with Curie temperature of 4.6 K. NdCuGa{sub 3} shows a bulk magnetic transition at 3.3 K. The data on GdCuGa{sub 3} indicate combined characteristics of spin glass and antiferromagnetic behavior at low temperatures. From the Schottky heat capacity data the crystal electric field level energy spectra have been determined. Further we have performed temperature dependent measurements of electron spin resonance (ESR) on GdCuGa{sub 3} between 11 K and room temperature. The ESR data indicate an enhancement of magnetic fluctuations associated with spin reorientation and both homogeneous and inhomogeneous thermal broadening of the linewidth. - Highlights: • RCuGa{sub 3} (R=La, Pr, Nd and Gd) single crystals were grown by flux technique. • The compounds exhibit long range magnetic ordering. • Crystal electric field levels have been derived from Schottky heat capacity. • Electron spin resonance (ESR) studies of GdCuGa{sub 3} are also discussed.

Optical and structural characterization of SrZr0,1Ti0,9O3

International Nuclear Information System (INIS)

Delgado–Niño, Pilar; López–Rivera, S.A.; Mestres–Vila, Lourdes; Martínez–Sarrión, María Luisa; Valencia–Ríos, Jesús S.

2012-01-01

In this work, the ceramic compound SrTi 0.90 Zr 0,1 O 3 (SZT) was synthesized by the citrate method. This solid showed a 12 nm crystallite size, reflecting the high degree of crystallinity obtained by this synthesis route. Differential and gravimetric thermal analysis showed that the solid was formed from 520 °C; the chemical composition was determined by ICP–AES4, giving a stoichiometry corresponding to the SrTi 0.90 Zr 0.10 O 3 formula, and proved to be compatible with the X-ray diffraction data, refined by the Rietveld method. The morphology was explored by means of SEM and TEM, finding a homogenous particles distribution, arranged in lumps, susceptible to density changes by sintering between 1000 °C and 1200 °C. The photoluminescence (PL) spectrum shows a band between 470 nm and 520 nm, corresponding to the Ti and Zr ions 3d electronic transition. The SZT crystal structure is tetragonal with space group I4/mcm, number (140). - Highlights: ► The ceramic nano structured compound SrTi 0.90 Zr 0,1 O 3 was synthesized by the citrate method. ► Differential and gravimetric thermal analysis showed the right thermodynamical parameters ► Good agreement between the crystal structure, group theory and the optical properties was obtained. ► The sized and high crystallinity of the nanoparticules was confirmed by SEM and TEM. ► Crystal structure is tetragonal with space group I4/mcm was found by X-ray and Rietveld refinement.

Autonomous Assembly of Structures in Space

Data.gov (United States)

National Aeronautics and Space Administration — In-orbit assembly of structures is a task that must be performed by space-walking humans, and yet it is costly, time-consuming, and potentially dangerous. Assembly...

Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} piezoceramics

Energy Technology Data Exchange (ETDEWEB)

Upadhyay, Ashutosh; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

2015-04-14

Results of the room temperature structural studies on (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} ceramics using Rietveld analysis of the powder x-ray diffraction data in the composition range 0.28 ≤ x ≤ 0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4 mm) phases in the composition range 0.33 ≤ x ≤ 0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28 ≤ x ≤ 0.32. The structure for the compositions with x ≥ 0.45 is found to be predominantly tetragonal with space group P4 mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x = .35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size.

Yttria-Ceria stabilized tetragonal zirconia polycrystals: Sintering, grain growth and grain boundary segregation

NARCIS (Netherlands)

Boutz, M.M.R.; Boutz, M.M.R.; Winnubst, Aloysius J.A.; Burggraaf, Anthonie; Burggraaf, A.J.

1994-01-01

An analysis is presented of grain growth and densification of yttria-ceria stabilized tetragonal zirconia polycrystals (Y, Ce-TZPs) using both isothermal and non-isothermal techniques. The characteristics of Y, Ce-TZPs are compared to those of Y-TZP and Ce-TZP and the effect of increasing ceria

Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

Energy Technology Data Exchange (ETDEWEB)

Platt, P., E-mail: Philip.Platt@manchester.ac.uk [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Frankel, P. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Gass, M.; Howells, R. [AMEC, Walton House, Faraday Street, Birchwood Park, Risley, Warrington WA3 6GA (United Kingdom); Preuss, M. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom)

2014-11-15

Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

Science.gov (United States)

Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

2014-11-01

Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal-oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

International Nuclear Information System (INIS)

Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

2014-01-01

Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations

Classifying spaces of degenerating polarized Hodge structures

CERN Document Server

Kato, Kazuya

2009-01-01

In 1970, Phillip Griffiths envisioned that points at infinity could be added to the classifying space D of polarized Hodge structures. In this book, Kazuya Kato and Sampei Usui realize this dream by creating a logarithmic Hodge theory. They use the logarithmic structures begun by Fontaine-Illusie to revive nilpotent orbits as a logarithmic Hodge structure. The book focuses on two principal topics. First, Kato and Usui construct the fine moduli space of polarized logarithmic Hodge structures with additional structures. Even for a Hermitian symmetric domain D, the present theory is a refinem

Structural phase transition at 205 K in stoichiometric vanadium nitride

International Nuclear Information System (INIS)

Kubel, F.; Lengauer, W.; Yvon, K.; Knorr, K.; Junod, A.

1988-01-01

Vanadium nitride (NaCl structure, [N]/[V]≥0.99, space group Fm3-barm, a = 4.1328(3) A at 298 K) transforms at 205(5) K into a tetragonal, noncentrosymmetric low-temperature modification [space group P4-bar2m, a = 4.1314(3) A, c = 4.1198(3) A at 45 K]. The low-temperature structure was refined from single-crystal x-ray diffraction data collected at two different temperatures (150 K, R = 2.3% for 301 reflections; 20 K, R = 3.9% for 393 reflections). It is characterized by a clustering of the metal atoms into tetrahedral V 4 units with V-V intracluster distances of 2.8534(9) and 2.8515(7) A, and V-V intercluster distances in the range of 2.9147(9) and 2.9853(7) A at 20 K. High-resolution heat-capacity data are presented (20--330 K). A discontinuity is observed at the onset of structural transformation, 204 +- 1 K

Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO

Science.gov (United States)

Hamad, I. J.; Manuel, L. O.; Aligia, A. A.

2018-04-01

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized t -J model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous ab initio calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized t -J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

Space-time structure

CERN Document Server

Schrödinger, Erwin

1985-01-01

In response to repeated requests this classic book on space-time structure by Professor Erwin Schrödinger is now available in the Cambridge Science Classics series. First published in 1950, and reprinted in 1954 and 1960, this lucid and profound exposition of Einstein's 1915 theory of gravitation still provides valuable reading for students and research workers in the field.

Structural, vibrational and electrical properties of ordered double perovskite oxide BaLaMnSbO6

International Nuclear Information System (INIS)

Bharti, Chandrahas; Sen, A.; Chanda, Sadhan; Sinha, T.P.

2014-01-01

Graphical abstract: Raman spectrum with group theoretical analysis -- Highlights: • BaLaMnSbO 6 (BLMS) is synthesized in tetragonal phase (TP). • Rietveld refinement and Raman spectroscopy confirms the TP. • The presence of cation ordering is observed. • The electrical activation energy is ∼0.5 eV. • BLMS shows polaron hopping. -- Abstract: BaLaMnSbO 6 (BLMS) has been successfully synthesized by solid-state reaction technique. In contrast to earlier reports, Rietveld refinement of powder X-ray diffraction (XRD) data of BLMS shows tetragonal structure having space group I4/m. The octahedral tilt about the direction of the c-axis is found to be 8.99° and the superlattice line (0 1 1) indicates the presence of cation ordering. FT-IR and Raman analysis as well as group theoretical investigation confirm the ordered tetragonal structure of BLMS with I4/m space group. The anti-phase distortions appear to be sufficiently large as detected by infrared and Raman spectroscopies, which give rise to the degeneracy and breaking of the symmetries of the normal modes. Impedance spectroscopy is used to investigate the dielectric relaxation and ac electrical conductivity in the temperature range of 303–403 K and in the frequency range of 0.1 kHz–1 MHz. Experimental electric modulus data are fitted to the Cole–Cole model in order to analyse the dielectric relaxation in BLMS. The frequency dependence ac electrical conductivity data are fitted to Jonscher’s universal power law at various temperatures. The dc conductivity follows Arrhenius law with activation energy (E a ) 0.51 eV suggesting the polaron hopping. The complex impedance plane plots of BLMS indicate the presence of both grain and grain boundary effects and are analyzed by the electrical equivalent circuit consisting of a resistance and capacitance

Elastic interaction energies of defect structures

International Nuclear Information System (INIS)

Seitz, E.; de Fontaine, D.

1976-01-01

The elastic strain energy between point defects and small disk-shaped clusters of defects are calculated to determine stable configurations. A distortion tensor of tetragonal symmetry is assigned to each impurity atom. The tetragonality ratio t is varied to cover needle-type (t greater than 1), spherical (t = 1) and disk-type (t less than 0) strain fields. To vary the elastic properties of the host material, Fe, Cu, Al, and V were chosen as examples. Computer calculations are based on the microscopic theory of elasticity which emphasizes calculations in discrete Fourier space. Pairs of point defects order along [001] for t less than 1 and along (001) for t = 1 for all host elements. For t greater than 1 fcc lattices and bcc lattices behave differently. It is shown that only certain three dimensional periodic arrangements of parallel and perpendicular disk-like defect clusters are realized for given tetragonality ratio t and host element

Parovičenko spaces with structures

Czech Academy of Sciences Publication Activity Database

Kubiś, Wieslaw; Kucharski, A.; Turek, S.

2014-01-01

Roč. 108, č. 2 (2014), s. 989-1004 ISSN 1578-7303 R&D Projects: GA ČR(CZ) GAP201/12/0290 Institutional support: RVO:67985840 Keywords : structured compact space * normally supercompact space * median space Subject RIV: BA - General Mathematics Impact factor: 0.776, year: 2014 http://link.springer.com/article/10.1007%2Fs13398-013-0156-0

In-Space Structural Assembly: Applications and Technology

Science.gov (United States)

Belvin, W. Keith; Doggett, Bill R.; Watson, Judith J.; Dorsey, John T.; Warren, Jay; Jones, Thomas C.; Komendera, Erik E.; Mann, Troy O.; Bowman, Lynn

2016-01-01

As NASA exploration moves beyond earth's orbit, the need exists for long duration space systems that are resilient to events that compromise safety and performance. Fortunately, technology advances in autonomy, robotic manipulators, and modular plug-and-play architectures over the past two decades have made in-space vehicle assembly and servicing possible at acceptable cost and risk. This study evaluates future space systems needed to support scientific observatories and human/robotic Mars exploration to assess key structural design considerations. The impact of in-space assembly is discussed to identify gaps in structural technology and opportunities for new vehicle designs to support NASA's future long duration missions.

Gradient stress induced coexistence of tetragonal and rhombohedral phases in Pb(Zr,Ti)O3 films

International Nuclear Information System (INIS)

Li Liben; Chen Qingdong; Li Xinzhong; Hu Zhixiang; Zhen Zhiqiang

2009-01-01

Thermodynamic theory has been used to explain quantitatively the coexistence of tetragonal and rhombohedral phases in Zr-rich Pb(Zr, Ti)O 3 (PZT) films grown on a compressive substrate. The key is to consider a set of gradient thermal stresses imposed on the films. The 'stress-temperature' phase diagrams were developed for PZT films of several different compositions (Ti/Zr=20/80, 30/70, 40/60, 50/50). The characteristic feature of the phase diagrams for Zr-rich PZT films is the coexistence of tetragonal and rhombohedral phases in the compressive stress region. The volume fractions of the rhombohedral phase were calculated for the Zr-rich PZT films grown on MgO substrate. The result agrees with the experiment.

Structural, vibrational and electrical properties of ordered double perovskite oxide BaLaMnSbO{sub 6}

Energy Technology Data Exchange (ETDEWEB)

Bharti, Chandrahas, E-mail: bhartic@cgcri.res.in [Sensor and Actuator Division, CSIR-Central Glass and Ceramic Research Institute, 196, Raja SC Mullick Road, Kolkata 700032 (India); Sen, A. [Sensor and Actuator Division, CSIR-Central Glass and Ceramic Research Institute, 196, Raja SC Mullick Road, Kolkata 700032 (India); Chanda, Sadhan; Sinha, T.P. [Department of Physics, Bose Institute, 93/1, Acharya Prafulla Chandra Road, Kolkata 700009 (India)

2014-03-25

Graphical abstract: Raman spectrum with group theoretical analysis -- Highlights: • BaLaMnSbO{sub 6} (BLMS) is synthesized in tetragonal phase (TP). • Rietveld refinement and Raman spectroscopy confirms the TP. • The presence of cation ordering is observed. • The electrical activation energy is ∼0.5 eV. • BLMS shows polaron hopping. -- Abstract: BaLaMnSbO{sub 6} (BLMS) has been successfully synthesized by solid-state reaction technique. In contrast to earlier reports, Rietveld refinement of powder X-ray diffraction (XRD) data of BLMS shows tetragonal structure having space group I4/m. The octahedral tilt about the direction of the c-axis is found to be 8.99° and the superlattice line (0 1 1) indicates the presence of cation ordering. FT-IR and Raman analysis as well as group theoretical investigation confirm the ordered tetragonal structure of BLMS with I4/m space group. The anti-phase distortions appear to be sufficiently large as detected by infrared and Raman spectroscopies, which give rise to the degeneracy and breaking of the symmetries of the normal modes. Impedance spectroscopy is used to investigate the dielectric relaxation and ac electrical conductivity in the temperature range of 303–403 K and in the frequency range of 0.1 kHz–1 MHz. Experimental electric modulus data are fitted to the Cole–Cole model in order to analyse the dielectric relaxation in BLMS. The frequency dependence ac electrical conductivity data are fitted to Jonscher’s universal power law at various temperatures. The dc conductivity follows Arrhenius law with activation energy (E{sub a}) 0.51 eV suggesting the polaron hopping. The complex impedance plane plots of BLMS indicate the presence of both grain and grain boundary effects and are analyzed by the electrical equivalent circuit consisting of a resistance and capacitance.

Structure of the Unbound Form of HIV-1 Subtype A Protease: Comparison with Unbound Forms of Proteases from other HIV Subtypes

Energy Technology Data Exchange (ETDEWEB)

Robbins, Arthur H.; Coman, Roxana M.; Bracho-Sanchez, Edith; Fernandez, Marty A.; Gilliland, C.Taylor; Li, Mi; Agbandje-McKenna, Mavis; Wlodawer, Alexander; Dunn, Ben M.; McKenna, Robert (NCI); (Florida)

2010-03-12

The crystal structure of the unbound form of HIV-1 subtype A protease (PR) has been determined to 1.7 {angstrom} resolution and refined as a homodimer in the hexagonal space group P6{sub 1} to an R{sub cryst} of 20.5%. The structure is similar in overall shape and fold to the previously determined subtype B, C and F PRs. The major differences lie in the conformation of the flap region. The flaps in the crystal structures of the unbound subtype B and C PRs, which were crystallized in tetragonal space groups, are either semi-open or wide open. In the present structure of subtype A PR the flaps are found in the closed position, a conformation that would be more anticipated in the structure of HIV protease complexed with an inhibitor. The amino-acid differences between the subtypes and their respective crystal space groups are discussed in terms of the differences in the flap conformations.

STRUCTURAL AND DESIGN SPECIFICS OF SPACE GRID SYSTEMS

Directory of Open Access Journals (Sweden)

G. M. Gasii

2017-01-01

Full Text Available The aim of the study is to identify main trends in the development of space grid structures. In order to reach the purpose it is necessary to conduct a review of the known structural concepts, nodal connections and specifics of the space grid structures and to make conclusions on feasibility improvement of the considered structural concepts that make it possible to develop new solutions without disadvantages residing in the analogues. Analysis of papers written by foreign and national scientists and devoted to theoretical, numerical and experimental studies of stress-strain state, influence of different factors on it and geometrical optimization and designing of space grid structures has been conducted in order to achieve the objectives. Space grid structures and, in particular, flat double-layer grid and most frequent nodes have been studied in the paper. The paper contains a short review of the history on development of space grid structures. It has been found that a rapid development of structural designs was caused by scientific and technical progress and, in particular, improvement of physical and mechanical properties of materials, development of calculation methods, application of software systems for simulating behavior of the structure under load, which significantly increased the calculation accuracy and reduced complexity of design. It has been also established that main parameters that have influence on effectiveness of a structural design are geometric dimensions of its modular elements, ratio of its depth to the span. The world experience on development of connection components has been studied in the paper. The paper presents general classification of nodal connections. Main advantages and disadvantages of existing space grid structures are highlighted and it allows to determine possible methods for their improvement. Theoretical research has permitted to establish that the main direction of spatial grid structures improvement

Structural characterization of two new quaternary chalcogenides: CuCo{sub 2}InTe{sub 4} and CuNi{sub 2}InTe{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Delgado, Gerzon E.; Grima-Gallardo, Pedro; Nieves, Luis, E-mail: gerzon@ula.ve [Universidad de Los Andes, Merida (Venezuela, Bolivarian Republic of); Cabrera, Humberto [Centro Multidisciplinario de Ciencias, Instituto Venezolano de Investigaciones Cientificas (IVIC), Merida (Venezuela, Bolivarian Republic of); Glenn, Jennifer R.; Aitken, Jennifer A. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA (United States)

2016-11-15

The crystal structure of the chalcogenide compounds CuCo{sub 2}InTe{sub 4} and CuNi{sub 2}InTe{sub 4} , two new members of the I-II{sub 2}-III-VI{sub 4} family, were characterized by Rietveld refinement using X-ray powder diffraction data. Both materials crystallize in the tetragonal space group I4-bar 2m (No. 121), Z = 2, with a stannite-type structure, with the binaries CoTe and NiTe as secondary phases. (author)

Joining of yttria-tetragonal zirconia polycrystal with an aluminum-zirconium alloy

International Nuclear Information System (INIS)

Rathner, R.C.; Green, D.J.

1990-01-01

Specimens of yttria-tetragonal zirconia polycrystal (Y-TZP) have been joined with an Al-5.8 wt% Zr alloy at temperatures of 900 degrees C and above. The braze alloy contained large needlelike precipitates of the intermetallic phase Al 3 Sr. It is shown that these large precipitates can aid in strengthening of the joint, especially if they are close to the interface. With decreasing layer thickness, the strengths increased with values as high as 420 MPa

Definition of technology development missions for early space stations: Large space structures

Science.gov (United States)

Gates, R. M.; Reid, G.

1984-01-01

The objectives studied are the definition of the tested role of an early Space Station for the construction of large space structures. This is accomplished by defining the LSS technology development missions (TDMs) identified in phase 1. Design and operations trade studies are used to identify the best structural concepts and procedures for each TDMs. Details of the TDM designs are then developed along with their operational requirements. Space Station resources required for each mission, both human and physical, are identified. The costs and development schedules for the TDMs provide an indication of the programs needed to develop these missions.

Defect model of a tetragonal Sm sup 3 sup + center found from EPR measurements in CaF sub 2 and SrF sub 2 crystals

CERN Document Server

Zheng Wen Chen; Wu Shao Yi; Tang Sheng

2003-01-01

The EPR parameters (g factors g sub p sub a sub r sub a sub l sub l sub e sub l , g sub p sub e sub r sub p sub e sub n sub d sub i sub c sub u sub l sub a sub r sub t sub o and hyperfine structure constants A sub p sub a sub r sub a sub l sub l sub e sub l , A sub p sub e sub r sub p sub e sub n sub d sub i sub c sub u sub l sub a sub r sub t sub o) of a tetragonal (C sub 4 sub v) Sm sup 3 sup + center in CaF sub 2 and SrF sub 2 crystals are calculated by considering the crystal-field J-mixing among the ground sup 6 H sub 5 sub / sub 2 , the first excited sup 6 H sub 7 sub / sub 2 and second excited sup 6 H sub 9 sub / sub 2 state multiplets. In the calculations the free-ion and crystal-field parameters of the tetragonal Sm sup 3 sup + -F sup - center obtained from polarized laser-selective excitation spectroscopy are used. The calculated results suggest that the tetragonal Sm sup 3 sup + -F sup - center is the Sm sup 3 sup + center found by later EPR measurements. The g factors g sub p sub a sub r sub a sub...

High pressure orthorhombic structure of CuInSe2

International Nuclear Information System (INIS)

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

2010-01-01

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

Stochastic sampling of the RNA structural alignment space.

Science.gov (United States)

Harmanci, Arif Ozgun; Sharma, Gaurav; Mathews, David H

2009-07-01

A novel method is presented for predicting the common secondary structures and alignment of two homologous RNA sequences by sampling the 'structural alignment' space, i.e. the joint space of their alignments and common secondary structures. The structural alignment space is sampled according to a pseudo-Boltzmann distribution based on a pseudo-free energy change that combines base pairing probabilities from a thermodynamic model and alignment probabilities from a hidden Markov model. By virtue of the implicit comparative analysis between the two sequences, the method offers an improvement over single sequence sampling of the Boltzmann ensemble. A cluster analysis shows that the samples obtained from joint sampling of the structural alignment space cluster more closely than samples generated by the single sequence method. On average, the representative (centroid) structure and alignment of the most populated cluster in the sample of structures and alignments generated by joint sampling are more accurate than single sequence sampling and alignment based on sequence alone, respectively. The 'best' centroid structure that is closest to the known structure among all the centroids is, on average, more accurate than structure predictions of other methods. Additionally, cluster analysis identifies, on average, a few clusters, whose centroids can be presented as alternative candidates. The source code for the proposed method can be downloaded at http://rna.urmc.rochester.edu.

Exploring space-time structure of human mobility in urban space

Science.gov (United States)

Sun, J. B.; Yuan, J.; Wang, Y.; Si, H. B.; Shan, X. M.

2011-03-01

Understanding of human mobility in urban space benefits the planning and provision of municipal facilities and services. Due to the high penetration of cell phones, mobile cellular networks provide information for urban dynamics with a large spatial extent and continuous temporal coverage in comparison with traditional approaches. The original data investigated in this paper were collected by cellular networks in a southern city of China, recording the population distribution by dividing the city into thousands of pixels. The space-time structure of urban dynamics is explored by applying Principal Component Analysis (PCA) to the original data, from temporal and spatial perspectives between which there is a dual relation. Based on the results of the analysis, we have discovered four underlying rules of urban dynamics: low intrinsic dimensionality, three categories of common patterns, dominance of periodic trends, and temporal stability. It implies that the space-time structure can be captured well by remarkably few temporal or spatial predictable periodic patterns, and the structure unearthed by PCA evolves stably over time. All these features play a critical role in the applications of forecasting and anomaly detection.

Peculiarities of structural transformations in zirconia nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Vasilevskaya, A., E-mail: a.k.vasilevskaya@gmail.com [Technical University, Saint-Petersburg State Institute of Technology (Russian Federation); Almjasheva, O. V. [Saint-Petersburg Electrotechnical University “LETI” (Russian Federation); Gusarov, V. V. [Ioffe Physical-Technical Institute of the Russian Academy of Sciences (Russian Federation)

2016-07-15

The transitions of metastable tetragonal phase as well as high-temperature tetragonal phase into the low-temperature monoclinic phase upon heating and cooling were thoroughly studied in zirconia nanoparticles. High-temperature X-ray diffraction, thermal analysis and Raman spectroscopy were used to provide the systematic approach to the investigation of zirconia nanoparticles thermal behavior. A phase transformation sequence in the ZrO{sub 2}–H{sub 2}O system was determined, and the mechanisms of tetragonal-to-monoclinic transition upon heating and cooling were suggested. Here, the phenomenon was found and described, which was determined as “self-powdering” of nanoparticles occurring during structural transition. This phenomenon was observed by in situ investigation of the evolution of crystalline nanoparticles from amorphous zirconium hydroxide during thermal treatment in air. The tetragonal-to-monoclinic phase transition, induced by cooling from the temperature of equilibrium of tetragonal zirconia (i.e., above 1170 °C), is accompanied by a significant crystallite size decrease (with corresponding 3–4 times decrease of crystallite volume). The experimental results facilitate applications of zirconia nanoparticles to obtain high-performance nanopowders for nanoceramics.

Definition of technology development missions for early space stations. Large space structures, phase 2, midterm review

Science.gov (United States)

1984-01-01

The large space structures technology development missions to be performed on an early manned space station was studied and defined and the resources needed and the design implications to an early space station to carry out these large space structures technology development missions were determined. Emphasis is being placed on more detail in mission designs and space station resource requirements.

The tetragonal-monoclinic transformations of zirconia studied by small angle neutron scattering and differential thermal analysis

International Nuclear Information System (INIS)

Li, Z.; Epperson, J.E.; Fang, Y.; Chan, S.K.

1992-08-01

The tetragonal-monoclinic transformations of zirconia have been studied on pristine single crystals and on their cycled crystallites. Two complementary techniques have been used. Small angle neutron scattering experiments were carried out to monitor the degree of completion of a transformation under equilibrium conditions for collections of 20--30 large crystals using the total internal and external surface area as an indicator. Differential thermal analysis experiments were carried out on smaller single-domain crystals of different sizes individually during heating and cooling to measure the rates of latent heat absorption and emission. The investigation establishes the upper limit of stability of the monoclinic phase, the lower limit of stability of the tetragonal phase, and the coexistence temperature between the two phases. The characteristics of the transformations are also inferred from these experiments

Carbon composites in space vehicle structures

Science.gov (United States)

Mayer, N. J.

1974-01-01

Recent developments in the technology of carbon or graphite filaments now provide the designer with greatly improved materials offering high specific strength and modulus. Besides these advantages are properties which are distinctly useful for space applications and which provide feasibility for missions not obtainable by other means. Current applications include major and secondary structures of communications satellites. A number of R & D projects are exploring carbon-fiber application to rocket engine motor cases, advanced antenna systems, and space shuttle components. Future system studies are being made, based on the successful application of carbon fibers for orbiting space telescope assemblies, orbital transfer vehicles, and very large deployable energy generation systems. Continued technology development is needed in analysis, material standards, and advanced structural concepts to exploit the full potential of carbon filaments in composite materials.

Dynamics of Structures in Configuration Space and Phase Space: An Introductory Tutorial

Science.gov (United States)

Diamond, P. H.; Kosuga, Y.; Lesur, M.

2015-12-01

Some basic ideas relevant to the dynamics of phase space and real space structures are presented in a pedagogical fashion. We focus on three paradigmatic examples, namely; G. I. Taylor's structure based re-formulation of Rayleigh's stability criterion and its implications for zonal flow momentum balance relations; Dupree's mechanism for nonlinear current driven ion acoustic instability and its implication for anomalous resistivity; and the dynamics of structures in drift and gyrokinetic turbulence and their relation to zonal flow physics. We briefly survey the extension of mean field theory to calculate evolution in the presence of localized structures for regimes where Kubo number K ≃ 1 rather than K ≪ 1, as is usual for quasilinear theory.

A scale invariant covariance structure on jet space

DEFF Research Database (Denmark)

Pedersen, Kim Steenstrup; Loog, Marco; Markussen, Bo

2005-01-01

This paper considers scale invariance of statistical image models. We study statistical scale invariance of the covariance structure of jet space under scale space blurring and derive the necessary structure and conditions of the jet covariance matrix in order for it to be scale invariant. As par...

First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension

Science.gov (United States)

Jiao, Zhen; Liu, Qi-Jun; Liu, Fu-Sheng; Tang, Bin

2018-06-01

Using the density functional theory calculations, the mechanical and electronic properties of NbAl3 under different tensile loads were investigated. The calculated lattice parameters, elastic constants and mechanical properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's criterion and Cauchy's pressure) indicated that our results were in agreement with the published experimental and theoretical data at zero tension. With respect to NbAl3 under tension in this paper, the crystal structure was changed from tetragonal to orthorhombic under tension along the [100] and [101] directions. The NbAl3 crystal has been classified as brittle material under tension from 0 to 20 GPa. The obtained Young's modulus and Debye temperature monotonically decreased with increasing tension stress. Combining with mechanical and electronic properties in detail, the decreased mechanical properties were mainly due to the weakening of covalency.

BeP2: a tetrahedral structure of type order-disorder which obeys a coordination rule for short-range order

International Nuclear Information System (INIS)

L'Haridon, P.; David, J.; Lang, J.; Parthe, E.

1976-01-01

Single-crystal studies on BeP 2 indicate that this compound possesses an OD structure. The substructure has a tetragonal unit cell with: a = 3.546 A, c = 15.01 A, Z = 4, space group: I4 1 /amd. The final R factor has a value of 0.033. The atom sites in this substructure correspond to the sites of diamond if the latter is described with a tetragonal cell, where a = (2/sup 1/2//a/sub diamond/ and c = 3a/sub diamond/. A short-range order governs the occupation of these sites with Be and P atoms. Each Be has four tetrahedral P neighbors and every P has two Be and two P neighbors. Consideration of the maxima on the diffuse streaks between the sharp reflectins of the substructure leads to an intermediate unit cell with a = 7.09 A and c = 30.02 A. Coordination considerations allow a structure proposal to be formulated for this intermediate structure which is triclinic but pseudotetragonal. The true unit cell is also pseudotetragonal with a = 7.09 A and c = N . 15.01 A, where N is a large integer

Ultra-Lightweight Nanocomposite Foams and Sandwich Structures for Space Structures Applications, Phase II

Data.gov (United States)

National Aeronautics and Space Administration — Space structures that are ultra-lightweight, and have gas barrier property, space durability, radiation resistance, EMI shielding, and high impact resistance are...

Ultra-Lightweight Nanocomposite Foams and Sandwich Structures for Space Structures Applications, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — Space structures that are ultra-lightweight, and have gas barrier property, space durability, radiation resistance and high impact resistance are desirable to...

Shape and phase evolution from CsPbBr3 perovskite nanocubes to tetragonal CsPb2Br5 nanosheets with an indirect bandgap.

Science.gov (United States)

Li, Guopeng; Wang, Hui; Zhu, Zhifeng; Chang, Yajing; Zhang, Ting; Song, Zihang; Jiang, Yang

2016-09-13

Tetragonal CsPb 2 Br 5 nanosheets were obtained by an oriented attachment of orthorhombic CsPbBr 3 nanocubes, involving a lateral shape evolution from octagonal to square. Meanwhile, the experimental results, together with DFT simulation results, indicated that the tetragonal CsPb 2 Br 5 is an indirect bandgap semiconductor that is PL-inactive with a bandgap of 2.979 eV.

Materials and design concepts for space-resilient structures

Science.gov (United States)

Naser, Mohannad Z.; Chehab, Alaa I.

2018-04-01

Space exploration and terraforming nearby planets have been fascinating concepts for the longest time. Nowadays, that technological advancements with regard to space exploration are thriving, it is only a matter of time before humans can start colonizing nearby moons and planets. This paper presents a state-of-the-art literature review on recent developments of "space-native" construction materials, and highlights evolutionary design concepts for "space-resilient" structures (i.e., colonies and habitats). This paper also details effects of harsh (and unique) space environments on various terrestrial and extraterrestrial construction materials, as well as on space infrastructure and structural systems. The feasibility of exploiting available space resources in terms of "in-situ resource utilization" and "harvesting of elements and compounds", as well as emergence of enabling technologies such as "cultured (lab-grown)" space construction materials are discussed. Towards the end of the present review, number of limitations and challenges facing Lunar and Martian exploration, and venues in-need for urgent research are identified and examined.

Designing magnetic compensated states in tetragonal Mn{sub 3}Ge-based Heusler alloys

Energy Technology Data Exchange (ETDEWEB)

You, Yurong; Xu, Guizhou, E-mail: gzxu@njust.edu.cn; Hu, Fang; Gong, Yuanyuan; Liu, Er; Peng, Guo; Xu, Feng, E-mail: xufeng@njust.edu.cn

2017-05-01

Magnetic compensated materials attracted much interests due to the observed large exchange bias and large coercivity, and also their potential applications in the antiferromagnetic spintronics with merit of no stray field. In this work, by using ab-initio studies, we designed several Ni (Pd, Pt) doped Mn{sub 3}Ge-based D0{sub 22}-type tetragonal Heusler alloys with fully compensated states. Theoretically, we find the total moment change is asymmetric across the compensation point (at ~x=0.3) in Mn{sub 3-x}Y{sub x}Ge (Y=Ni, Pd, Pt). In addition, an uncommon discontinuous jump is observed across the critical zero-moment point, indicating that some non-trivial properties may emerge at this point. Further electronic analyses of these compensated alloys reveal high spin polarizations at the Fermi level, which is advantageous for spin transfer torque applications. - Highlights: • Several new fully compensated magnetic states are identified in Mn{sub 3}Ge-based tetragonal alloys. • The magnetic moment changes are asymmetric upon Ni, Pd and Pt substitution. • Discontinuous jumps exist across the compensated points. • The three compensated alloys possess large spin polarizations.

On the structure of physical space

CERN Document Server

Wisnivesky, D

2001-01-01

In this paper we develop a theory based on the postulate that the environment where physical phenomena take place is the space of four complex parameters of the linear group of transformations. Using these parameters as fundamental building blocks we construct ordinary space-time and the internal space. Lorentz invariance is built in the definition of external space, while the symmetry of the internal space, S(1)*SU(2) results as a consequence of the identification of the external coordinates. Thus, special relativity and the electroweak interaction symmetry ensue from the properties of the basic building blocks of physical space. Since internal and external space are derived from a common structure, there is no need to bring into the theory any additional hypothesis to account for the microscopic nature of the internal space, nor to introduce symmetry breaking mechanisms that would normally be required to force a splitting of the internal and external symmetries. As an outcome of the existence of a basic str...

Yb5Ni4Sn10 and Yb7Ni4Sn13: New polar intermetallics with 3D framework structures

International Nuclear Information System (INIS)

Lei Xiaowu; Sun Zhongming; Li Longhua; Zhong Guohua; Hu Chunli; Mao Jianggao

2010-01-01

The title compounds have been obtained by solid state reactions of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction studies. Yb 5 Ni 4 Sn 10 adopts the Sc 5 Co 4 Si 10 structure type and crystallizes in the tetragonal space group P4/mbm (No. 127) with cell parameters of a=13.785(4) A, c=4.492 (2) A, V=853.7(5) A 3 , and Z=2. Yb 7 Ni 4 Sn 13 is isostructural with Yb 7 Co 4 InGe 12 and crystallizes in the tetragonal space group P4/m (No. 83) with cell parameters of a=11.1429(6) A, c=4.5318(4) A, V=562.69(7) A 3 , and Z=1. Both structures feature three-dimensional (3D) frameworks based on three different types of one-dimensional (1D) channels, which are occupied by the Yb atoms. Electronic structure calculations based on density functional theory (DFT) indicate that both compounds are metallic. These results are in agreement with those from temperature-dependent resistivity and magnetic susceptibility measurements. - Graphical abstract: Two new ytterbium nickel stannides, namely, Yb 5 Ni 4 Sn 10 and Yb 7 Ni 4 Sn 13 , have been synthesized and structurally characterized by single-crystal X-ray diffraction studies. Both their structures feature three-dimensional (3D) frameworks based on three different types of one-dimensional (1D) channels, which are situated by all the Yb atoms. Electronic structure calculations based on density functional theory (DFT) indicate that both compounds are metallic, which are in accordance with the results from temperature-dependent resistivity and magnetic susceptibility measurements.

Crystal structure of the high temperature phase of oxidised Pr2NiO4+δ

International Nuclear Information System (INIS)

Allancon, C.; Odier, P.; Bassat, J.M.; Loup, J.P.; Fernandez-Diaz, M.T.; Martinez, J.L.

1996-01-01

Powder neutron diffraction measurements have been carried out on oxidised Pr 2 NiO 4+δ at high temperature under O 2 atmosphere. A structural transition takes place at about 720 K from an orthorhombic symmetry to a tetragonal one. The high temperature structure has been refined in the P4 2 /ncm space group using a split-atom model for apical oxygens simulating their strong anharmonic motion. The interstitial oxygens occupy the sites (4e) and (8f) following a uniform distribution. The refined occupancy is in good agreement with the value measured by TGA, corresponding to an oxygen excess as high as δ=0.18. (orig.)

Structure of catenary complex bis(trimethylamine)cadmium(2)-tetra-μ-cyanonickelate(2) and contact self-stabilization of molecules

International Nuclear Information System (INIS)

Ivamoto, T.; Nishikiori, Sh.; Dyadin, Yu.A.; Soldatov, D.V.

1999-01-01

Complex [Cd(N(CH 3 ) 3 ) 2 Ni(CN) 4 ] is synthesized and studied by x-ray diffraction method. Complex studied is crystallized in tetragonal system in space group I4/mmm. There are parallel polymeric layers in the structure which are consisted from coordinately bound metal atoms and bridge cyanides. Octahedral Cd(2) surrounding is formed by six atoms of nitrogen of the cyanide groups in laminar plate and by two trimethylamine ligands in trans-position. Layers are stacked in the correspondence with Van-der-Waals type of packing. Space complementation of layers results in dense packing of complexes and explains the absence of clathrate-forming ability [ru

Theoretical and experimental evaluation of piezo-optic parameters and photoelastic constant in tetragonal PWO.

Science.gov (United States)

Natali, Pier Paolo; Montalto, Luigi; Daví, Fabrizio; Mengucci, Paolo; Ciriaco, Andrea; Paone, Nicola; Rinaldi, Daniele

2018-02-01

The tetragonal PbWO 4 (PWO) is one of the most important scintillating crystals, being used both in the Compact Muon Solenoid (CMS) experiment at the European Organization for Nuclear Research (CERN) and in the PANDA project at the Facility for Antiproton and Ion Research (FAIR). Light yield and other relevant scintillation properties depend, among many factors, also on the crystal mechanical quality. Accordingly, a detailed knowledge of crystal piezo-optic properties is a mandatory step toward understanding elasto-optic behavior and performing crystal quality control. In this paper, we evaluate for the first time, to the best of our knowledge, by means of both photoelastic and x-ray measurements, some components of the piezo-optic tensor; moreover, when the crystal is acted upon by a uniaxial stress, we obtain an evaluation for the rotation angle of the optic plane under stress as well as the photoelastic constant. These parameters are necessary to detect the residual stresses within the crystal, if any, and to give an overall quality measure. Such a methodology is in general suitable for any tetragonal crystals.

Structural phase transitions at high-temperature in double perovskite Sr{sub 2}GdRuO{sub 6}

Energy Technology Data Exchange (ETDEWEB)

Triana, C.A.; Corredor, L.T.; Landinez Tellez, D.A. [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, A.A. 14490, Bogota D.C (Colombia); Roa-Rojas, J., E-mail: jroar@unal.edu.co [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, A.A. 14490, Bogota D.C (Colombia)

2012-08-15

The crystal structure evolution of the Sr{sub 2}GdRuO{sub 6} complex perovskite at high-temperature has been investigated over a wide temperature range between 298 K{<=}T{<=}1273 K. Powder X-ray diffraction measurements at room temperature and Rietveld analysis show that this compounds crystallizes in a monoclinic perovskite-type structure with P2{sub 1}/n (no. 14) space group and the 1:1 ordered arrangement of Ru{sup 5+} and Gd{sup 3+} cations over the six-coordinate M sites, with lattice parameters a=5.81032(8) A, b=5.82341(4) A, c=8.21939(7) A, V=278.11(6) A{sup 3} and angle {beta}=90.311(2){sup o}. The high-temperature analysis shows that this material suffers two-phase transitions. At 373 K it adopts a monoclinic perovskite structure with I2/m space group, and lattice parameters a=5.81383(2) A, b=5.82526(4) A, c=8.22486(1) A, V=278.56(2) A{sup 3} and angle {beta}=90.28(2){sup o}. Above of 773 K, it suffers a phase transition from monoclinic I2/m to tetragonal I4/m, with lattice parameters a=5.84779(1) A, c=8.27261(1) A, V=282.89(5) A{sup 3} and angle {beta}=90.02(9){sup o}. The high-temperature phase transition from monoclinic I2/m to tetragonal I4/m is characterized by strongly anisotropic displacements of the anions.

Pressure-induced structural phase transition and elastic properties in rare earth CeBi and LaBi

International Nuclear Information System (INIS)

Mankad, Venu; Gupta, Sanjay D.; Gupta, Sanjeev K.; Jha, Prafulla

2011-01-01

Pressure is one of the external parameters by which the interplay of the f-electrons with the normal conduction electrons may be varied. At ambient conditions the rare-earth compounds are characterized by a fixed f n configuration of atomic-like f-electrons, but the decreased lattice spacing resulting from the application of pressure eventually leads to the destabilization of the f-shell. The theoretical description of this electronic transition remains a challenge. The present study reports a comprehensive study on structural, electronic band structures, elastic and lattice dynamical properties of rare earth monopnictides CeBi and LaBi using first principles density functional calculations within the pseudopotential approximation. Both compounds possess NaCI (B1) structure at ambient pressure and transform either to CsCI or body centered tetragonal (BCT) structure. Our results concerning equilibrium lattice parameter and bulk modulus agree well with the available experimental and previous theoretical data. The volume change at the crystallographic transition is attributed to a decrease of the cerium valence or a lowering of the p-f hybridization due to the larger interatomic distances in both high pressure phases. The equation of state for rare earth bismuth compounds are calculated and compared with available experimental results. From the total energy and relative volume one can clearly see the relative stabilities of the high pressure phases of both compounds. As the primitive tetragonal phase of both compounds. As the primitive tetragonal phase can be viewed as a CsCl structure, one may think of a transition from B1 to B2. We have also calculated band structure for both phase and here we have presented for B1 case. The narrow bands originating above the Fermi level are mainly due to Ce 'f'-like states, and the major contribution to the density of states is mainly from Ce 'd'-like states. Furthermore, in high-pressure CsCI phase, there is an appreciable

Structure and stability of BaTiSi₂O₇

DEFF Research Database (Denmark)

Viani, Alberto; Palermo, Andrea; Zanardi, Stefano

2015-01-01

emission) whose exhaustive explanation has been hampered to date by the lack of a structure model. In this work, BTS2 and the related compound BaTiSi4O11 (BTS4) were synthesized through conventional solid-state reaction methods. BTS2 invariably shows complex twinning patterns. Thus, its structure solution...... the triclinic phase has the space group  and unit cell a = 7.99385 (4), b = 10.01017 (5), c = 7.47514 (3) Å, α = 90.084 (8), β = 100.368 (8) and γ = 89.937 (9)º. These lattices can be seen as a distortion of that of tetragonal synthetic β-BaVSi2O7 with Ti in place of V. The structure models obtained from...

In situ study of the growth and degradation processes in tetragonal lysozyme crystals on a silicon substrate by high-resolution X-ray diffractometry

Science.gov (United States)

Kovalchuk, M. V.; Prosekov, P. A.; Marchenkova, M. A.; Blagov, A. E.; D'yakova, Yu. A.; Tereshchenko, E. Yu.; Pisarevskii, Yu. V.; Kondratev, O. A.

2014-09-01

The results of an in situ study of the growth of tetragonal lysozyme crystals by high-resolution X-ray diffractometry are considered. The crystals are grown by the sitting-drop method on crystalline silicon substrates of different types: both on smooth substrates and substrates with artificial surface-relief structures using graphoepitaxy. The crystals are grown in a special hermetically closed crystallization cell, which enables one to obtain images with an optical microscope and perform in situ X-ray diffraction studies in the course of crystal growth. Measurements for lysozyme crystals were carried out in different stages of the crystallization process, including crystal nucleation and growth, developed crystals, the degradation of the crystal structure, and complete destruction.

Synthesis and structural and thermodynamical characterization of hollandite type material intended for the specific containment of cesium; Synthese et caracterisation de ceramiques de type hollandite destinees au conditionnement specifique du cecium

Energy Technology Data Exchange (ETDEWEB)

Leinekugel-Le-Cocq-Errien, A.Y

2005-09-15

This thesis deals with the characterization of the Ba{sub 1}Cs{sub 0.28}Fe{sub 0.82}Al{sub 1.46}Ti{sub 5.72}O{sub 16} hollandite envisaged for Cs containment. Techniques used are essentially classical powder XRD or synchrotron radiation at the absorption threshold of Ba and Cs, TEM and high-temperature calorimetry. Two syntheses have been studied: an alcoxide route and a dry route. After sintering, both routes lead to an incommensurate modulated tetragonal hollandite structure (space group: I4/m(00{gamma})00) with a modulation vector distribution. Before sintering, the material obtained by the alcoxide route is composed of three phases: a tetragonal hollandite like above, a monoclinic Ba-free hollandite and a weak-coherence-length phase containing only Ba. On contrary, the dry route already leads to the tetragonal hollandite at this step of the synthesis. High temperature oxide melt solution calorimetry was used to derive standard enthalpy of formation of hollandite to deduce its free enthalpy of formation. (author)

Synthesis and crystal structure of three new quaternary compounds in the system (Cu-III-Se{sub 2}){sub 1-x}ZnSe{sub x} (III = Al, Ga, In), formed by Zn incorporation in Cu-III-Se{sub 2} chalcopyrite s

Energy Technology Data Exchange (ETDEWEB)

Delgado, G. E. [Universidad de Los Andes, Facultad de Ciencias, Departamento de Quimica, Laboratorio de Cristalografia, 5101 Merida (Venezuela, Bolivarian Republic of); Grima G, P.; Quintero, M., E-mail: gerzon@ula.ve [Universidad de Los Andes, Facultad de Ciencias, Departamento de Fisica, Centro de Estudios de Semiconductores, 5101 Merida (Venezuela, Bolivarian Republic of)

2016-11-01

The crystal structure of the chalcogenide alloys CuZnAlSe{sub 3}, CuZnCaSe{sub 3} and CuZnInSe{sub 3}, new members of the system I-II-III-VI{sub 3}, were characterized using X-ray powder diffraction data. All materials crystallize in the tetragonal space group P{sub -4} 2{sub c} (N 112) with a CuFeInSe{sub 3}- type structure. (Author)

Significance of structure–soil–structure interaction for closely spaced structures

International Nuclear Information System (INIS)

Roy, Christine; Bolourchi, Said; Eggers, Daniel

2015-01-01

Nuclear facilities typically consist of many closely spaced structures with different sizes and depths of embedment. Seismic response of each structure could be influenced by dynamic structure–soil–structure interaction (SSSI) behavior of adjacent closely spaced structures. This paper examines the impact of SSSI on the in-structure response spectra (ISRS) and peak accelerations of a light structure adjacent to a heavy structure and of a heavy structure adjacent to a similar heavy structure for several soil cases, foundation embedment depths, and separation distances. The impacts of a heavy surface or embedded structure on adjacent ground motions were studied. The analyses demonstrated the adjacent ground motions are sensitive to foundation embedment, soil profile, response frequency, and distance from the structure. Seismic responses of a light structure located near a heavy structure are calculated either by modeling both structures subjected to free field motions, or performing a cascade analysis by considering the light structure model subjected to modified ground motions due to the heavy structure. Cascade SSSI analyses are shown to adequately account for the effect of the heavy structure on the light structure without explicitly modeling both structures together in a single analysis. To further study the influence of SSSI behavior, this paper examines dynamic response of two adjacent heavy structures and compares this response to response of a single heavy structure neglecting adjacent structures. The SSSI responses of the two heavy structures are evaluated for varying soil conditions and structure separation distances using three-dimensional linear SSI analyses and considering anti-symmetry boundary conditions. The analyses demonstrate that the SSSI response of a light or a heavy structure can be influenced by the presence of a nearby heavy structure. Although this study considers linear analysis methodology, the conclusion of SSSI influences on dynamic

Space Transportation Materials and Structures Technology Workshop. Volume 2: Proceedings

International Nuclear Information System (INIS)

Cazier, F.W. Jr.; Gardner, J.E.

1993-02-01

The Space Transportation Materials and Structures Technology Workshop was held on September 23-26, 1991, in Newport News, Virginia. The workshop, sponsored by the NASA Office of Space Flight and the NASA Office of Aeronautics and Space Technology, was held to provide a forum for communication within the space materials and structures technology developer and user communities. Workshop participants were organized into a Vehicle Technology Requirements session and three working panels: Materials and Structures Technologies for Vehicle Systems, Propulsion Systems, and Entry Systems. Separate abstracts have been prepared for papers in this report

Mach's principle and space-time structure

International Nuclear Information System (INIS)

Raine, D.J.

1981-01-01

Mach's principle, that inertial forces should be generated by the motion of a body relative to the bulk of matter in the universe, is shown to be related to the structure imposed on space-time by dynamical theories. General relativity theory and Mach's principle are both shown to be well supported by observations. Since Mach's principle is not contained in general relativity this leads to a discussion of attempts to derive Machian theories. The most promising of these appears to be a selection rule for solutions of the general relativistic field equations, in which the space-time metric structure is generated by the matter content of the universe only in a well-defined way. (author)

Diaphragm Effect of Steel Space Roof Systems in Hall Structures

Directory of Open Access Journals (Sweden)

Mehmet FENKLİ

2015-09-01

Full Text Available Hall structures have been used widely for different purposes. They have are reinforced concrete frames and shear wall with steel space roof systems. Earthquake response of hall structures is different from building type structures. One of the most critical nodes is diaphragm effect of steel space roof on earthquake response of hall structures. Diaphragm effect is depending on lateral stiffness capacity of steel space roof system. Lateral stiffness of steel space roof system is related to modulation geometry, support conditions, selected sections and system geometry. In current paper, three representative models which are commonly used in Turkey were taken in to account for investigation. Results of numerical tests were present comparatively

Comparative study on cubic and tetragonal CexZr1-xO2 supported MoO3-catalysts for sulfur-resistant methanation

Science.gov (United States)

Liu, Zhaopeng; Xu, Yan; Cheng, Jiaming; Wang, Weihan; Wang, Baowei; Li, Zhenhua; Ma, Xinbin

2018-03-01

In this paper, two kinds of CexZr1-xO2 solid solution carriers with different Ce/Zr ratio were prepared by one-step co-precipitation method: the cubic Ce0.8Zr0.2O2 and the tetragonal Ce0.2Zr0.8O2 support. The MoO3/Ce0.8Zr0.2O2 and MoO3/Ce0.2Zr0.8O2 catalysts were prepared by incipient wetness impregnation method for comparative study on sulfur-resistant methanation reaction. The N2 adsorption/desorption, X-ray diffraction (XRD), Raman spectroscopy (RS), X-ray photoelectron (XPS), transmission electron microscopy (TEM), temperature-programmed reduction by hydrogen (H2-TPR) were undertaken to characterize the physico-chemical properties of the samples. The results indicated that the prepared MoO3/CexZr1-xO2 catalysts have a mesoporous structure with high surface area and uniform pore size distribution, achieving good MoO3 dispersion on CexZr1-xO2 supports. As for the catalytic performance of sulfur-resistant methanation, the cubic MoO3/Ce0.8Zr0.2O2 exhibited better than the tetragonal MoO3/Ce0.2Zr0.8O2 catalyst at reaction temperature 400 °C and 450 °C. CO conversion on the cubic MoO3/Ce0.8Zr0.2O2 catalyst was 50.1% at 400 °C and 75.5% at 450 °C, which is respectively 7% and 20% higher than that on the tetragonal MoO3/Ce0.2Zr0.8O2 catalyst. These were mainly attributed to higher content of active MoS2 on the surface of catalyst, the enhanced oxygen mobility, increased Mo-species dispersion as well as the excellent reducibility resulted from the increased amount of the reducible Ce3+ on the cubic MoO3/Ce0.8Zr0.2O2 catalyst.

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.

Probabilistic structural analysis methods for space transportation propulsion systems

Science.gov (United States)

Chamis, C. C.; Moore, N.; Anis, C.; Newell, J.; Nagpal, V.; Singhal, S.

1991-01-01

Information on probabilistic structural analysis methods for space propulsion systems is given in viewgraph form. Information is given on deterministic certification methods, probability of failure, component response analysis, stress responses for 2nd stage turbine blades, Space Shuttle Main Engine (SSME) structural durability, and program plans. .

X-ray diffraction and dielectric studies across morphotropic phase boundary in (1 - x) [Pb(Mg0.5W0.5)O3]-xPbTiO3 ceramics

International Nuclear Information System (INIS)

Singh, A.K.; Singh, Akhilesh Kumar

2011-01-01

Research highlights: → Structural studies reveal pseudocubic structure of PMW-xPT for the x ≤ 0.42, tetragonal for the x ≥ 0.72 and the coexistences of the two phases for intermediate compositions (0.46 ≤ x 0.68). → Temperature dependent dielectric constant for compositions in the two phase region shows two dielectric anomalies above room temperature and not just one as reported by earlier workers. → Rietveld structural analysis of PMW-xPT ceramics is presented for the first time to determine the fraction of the coexisting phases in MPB region. - Abstract: We present here the results of comprehensive X-ray diffraction and dielectric studies on several compositions of (1 - x)[Pb(Mg 0.5 W 0.5 )O 3 ]-xPbTiO 3 (PMW-xPT) solid solution across the morphotropic phase boundary. Rietveld analysis of the powder X-ray diffraction data reveals cubic (space group Fm3m) structure of PMW-xPT ceramics for the compositions with x ≤ 0.42, tetragonal (space group P4mm) structure for the compositions with x ≥ 0.72 and coexistence of the tetragonal and cubic phases for the intermediate compositions (0.46 ≤ x ≤ 0.68). Temperature dependence of the dielectric permittivity above room temperature exhibits diffuse nature of phase transitions for the compositions in the cubic and two phase region while the compositions with tetragonal structure at room temperature exhibit sharp ferroelectric to paraelectric phase transition. The PMW-xPT compositions with coexistence of tetragonal and cubic phases at room temperature exhibit two anomalies in the temperature dependence of the dielectric permittivity above room temperature. Using results of structural and dielectric studies a partial phase diagram of PMW-xPT ceramics is also presented.

Significance of internal stresses for the martensitic transformation in yttria-stabilized tetragonal zirconia polycrystals during degradation

International Nuclear Information System (INIS)

Schmauder, S.; Schubert, H.

1986-01-01

Various aspects of the tetragonal (t) to monoclinic (m) transformation during degradation have been studied experimentally and theoretically in yttria-stabilized tetragonal zirconia polycrystals (Y-TZP), i.e., polycrystalline t-ZrO/sub 2/ containing Y/sub 2/O/sub 3/ in solution. Transmission electron microscopy (TEM) revealed that protruding grains at the surface of Y-TZP specimens do not transform under corrosive conditions (250 0 C, humid atmosphere) even after n annealing time of 168 h.) Eigenstresses due to anistropic thermal expansion in and around protruding and bulk grains have been calculated for Y-TZP containing 2 and 3 mol% Y/sub 2/O/sub 3/. The prominent role of these stresses on subsequent transformation nucleation during degradation is shown to agree qualitatively with an established free energy concept. The lack of complete transformation of m-ZrO/sub 2/ is attributed to characteristics of the nucleation - and growth- controlled transformation process

Environmental Disturbance Modeling for Large Inflatable Space Structures

National Research Council Canada - National Science Library

Davis, Donald

2001-01-01

Tightening space budgets and stagnating spacelift capabilities are driving the Air Force and other space agencies to focus on inflatable technology as a reliable, inexpensive means of deploying large structures in orbit...

Synthesis, microstructure and mechanical properties of ceria stabilized tetragonal zirconia prepared by spray drying technique

International Nuclear Information System (INIS)

Sharma, S.C.; Gokhale, N.M.; Dayal, Rajiv; Lazl, Ramji

2002-01-01

Ceria stabilized zirconia powders with ceria concentration varying from 6 to 16 mol% were synthesized using spray drying technique. Powders were characterized for their particle size distribution and specific surface area. The dense sintered ceramics fabricated using these powders were characterized for their microstructure, crystallite size and phase composition. The flexural strength, fracture toughness and micro-hardness of sintered ceramics were measured. High fracture toughness and flexural strength were obtained for sintered bodies with 12 mol% of CeO 2 . Flexural strength and fracture toughness were dependent on CeO 2 concentration, crystallite size and phase composition of sintered bodies. Correlation of data has indicated that the transformable tetragonal phase is the key factor in controlling the fracture toughness and strength of ceramics. It has been demonstrated that the synthesis method is effective to prepare nanocrystalline tetragonal ceria stabilized zirconia powders with improved mechanical properties. Ce-ZrO 2 with 20 wt% alumina was also prepared with flexural strength, 1200 MPa and fracture toughness 9.2 MPa√m. (author)

Formation Mechanism and Dispersion of Pseudo-Tetragonal BaTiO3-PVP Nanoparticles from Different Titanium Precursors: TiCl4 and TiO2

Directory of Open Access Journals (Sweden)

Jinhui Li

2017-12-01

Full Text Available Nano-sized tetragonal BaTiO3 (BT particles that are well dispersed in solution are essential for the dielectric layer in multilayer ceramic capacitor technology. A hydrothermal process using TiCl4 and BaCl2, as source of Ti and Ba, respectively, or the precursor TiO2 as seed for the formation of BT, and poly(vinylpyrrolidone (PVP as a surfactant, was employed in this study to enhance both the dispersibility and tetragonality (c/a simultaneously in a single reaction process. The process parameters, i.e., the ratio of TiO2 substitution of TiCl4, the reaction time, and PVP content were systematically studied, and the growth mechanism and relation between the tetragonality and the particle size are discussed. Dynamic light scattering (DLS analysis was used to show that truncated pseudo-tetragonal BT-PVP particles with an average size of 100 nm, having a narrow size distribution and a coefficient of variation (CV as low as 20% and being mono-dispersed in water, were produced. The narrow particle size distribution is attributed to the ability of PVP to inhibit the growth of BT particles, and the high c/a of BT-PVP to heterogeneous particle growth using TiO2 seeds.

Raman spectroscopy study of the tetragonal-to-monoclinic transition in zirconium oxide scales and determination of overall oxygen diffusion by nuclear microanalysis of O18

International Nuclear Information System (INIS)

Godlewski, J.; Lambertin, M.; Gros, J.P.; Wadier, J.F.; Weidinger, H.

1991-01-01

This paper reports on two allotropic forms of zirconium oxide, monoclinic and tetragonal that have been identified in the scales formed on zirconium alloys. The transition from tetragonal to monoclinic has been followed by Z-ray measurements and Raman laser spectroscopy. Information on the average content of the tetragonal phase was obtained by X-ray diffraction, whereas Raman laser analyses on tapered sections revealed its distribution through the scale thickness. Oxidation exposures were made in an autoclave, using H 2 O 18 and D 2 O 18 to determine the overall diffusion coefficients. In particular, oxide scales have been studied on Zircaloy-4 with three different precipitate sizes, and on a Zr-1Nb alloy, after exposure in an autoclave for between 3 and 100 days. The specimens were analyzed in detail in the vicinity of the kinetics transition point, where the acceleration of corrosion occurs. Raman spectroscopy analyses enabled the crystallographic nature of the ZrO 2 to be determined. Close to the interface, the tetragonal phase content is about 40%, when after the transition the tetragonal phase is transformed into monoclinic. The O 18 diffusion treatment was carried out in an autoclave at 400 degrees C under pressure on specimens previously oxidized for between 3 and 100 days in natural water vapor pressure. The diffusion profiles were determined by nuclear microanalysis using the O 18 (p, α) → N 15 reaction. Based on these profiles, the volume and grain boundary diffusion coefficients were calculated for each material and for each oxidation time

Correlation between local structure and stability of supercooled liquid state in Zr-based metallic glasses

International Nuclear Information System (INIS)

Saida, Junji; Imafuku, Muneyuki; Sato, Shigeo; Sanada, Takashi; Matsubara, Eiichiro; Inoue, Akihisa

2007-01-01

The correlation between the local structure and stability of supercooled liquid state is investigated in the Zr 70 (Ni, Cu) 30 binary and Zr 70 Al 10 (Ni, Cu) 20 (numbers indicate at.%) ternary metallic glasses. The Zr 70 Ni 30 binary amorphous alloy with a low stability of supercooled liquid state has a tetragonal Zr 2 Ni-like local structure around Ni atom. Meanwhile, the Zr 70 Cu 30 binary metallic glass has a different local structure of tetragonal Zr 2 Cu, where we suggest the icosahedral local structure by the quasicrystallization behavior in addition of a very small amount of noble metals. The effect of Al addition on the local structure in the Zr-Ni alloy is also examined. We have investigated that the dominant local structure changes in the icosahedral-like structure from the tetragonal Zr 2 Ni-like local structure by the Al substitution with Ni accompanying with the significant stabilization of supercooled liquid state. It is concluded that the formation of icosahedral local structure contributes to the enhancement of stability of supercooled liquid state in the Zr-based alloys

Acoustic emission characterization of the tetragonal-monoclinic phase transformation in zirconia

International Nuclear Information System (INIS)

Clarke, D.R.; Arora, A.

1983-01-01

The processes accompanying the tetragonal-monoclinic phase transformation in zirconia (ZrO 2 ) have been studied using acoustic emission and electron microscopy in an attempt to characterize the different mechanisms by which the transformation can be accommodated in bulk materials. Experiments in which the acoustic emission is detected as specimens are cooled through the transformation, following densification by sintering, are described. For comparison, the acoustic emission from free, nominally unconstrained powders similarly cooled through the transformation is reported. The existence of distinct processes accompanying the phase transformation is established on the basis of postexperiment multiparametric correlation analysis of the acoustic emission

Shape memory lifetime of CeO2-stabilized tetragonal zirconia polycrystals

International Nuclear Information System (INIS)

Zhe Xiaoli; Li Bo; Meng Man

1993-01-01

Lifetime of shape memory effect (SME) of CeO 2 -stabilized tetragonal zirconia polycrystals was studied by means of both tests of constraint stress and constraint strain mode during reverse martensite transformation. Up to 8th cycling of SME, the shape of sample entirely recovered except microcracks in the constraint stress mode and the accumulated strain reached 4.6% in the constraint strain mode. It was found that the yield stress decreased, however, the reverse transformation temperature of stress-induced martensite increased with times of the cycling. The reason of these phenomena are discussed in terms of microcracking and strain energy relaxation

Crystal structure of pure ZrO2 nanopowders

International Nuclear Information System (INIS)

Lamas, D.G.; Rosso, A.M.; Anzorena, M. Suarez; Fernandez, A.; Bellino, M.G.; Cabezas, M.D.; Walsoee de Reca, N.E.; Craievich, A.F.

2006-01-01

The crystal structure of pure (undoped) zirconia nanopowders synthesized by different wet-chemical routes has been investigated by synchrotron X-ray diffraction. Whereas some previous authors reported the retention of the cubic phase in similar materials, we demonstrate here that pure zirconia nanopowders with average crystallite sizes ranging from 5 to 10 nm exhibit the tetragonal phase. In addition, our results suggest that a tetragonal-to-cubic transition for decreasing crystallite size could eventually occur at a very small critical crystallite size

Oxidation of zirconium alloys in steam: influence of tetragonal zirconia on oxide growth mechanism

International Nuclear Information System (INIS)

Godlewski, J.

1990-07-01

The oxidation of zirconium alloys in presence of steam, presents after a 'parabolic' growth law, an acceleration of the oxidation velocity. This phenomenon limits the use of zirconium alloys as nuclear fuel cladding element. In order to determine the physico-chemical process leading to this kinetic transition, two approaches have been carried out: the first one has consisted to determine the composition of the oxide layer and its evolution with the oxidation time; and the second one to determine the oxygen diffusion coefficients in the oxide layers of pre- and post-transition as well as their evolution with the oxidation time. The composition of the oxide layers has been determined by two analyses techniques: the X-ray diffraction and the laser Raman spectroscopy. This last method has allowed to confirm the presence of tetragonal zirconium oxide in the oxide layers. Analyses carried out by laser Raman spectroscopy on oxides oblique cuttings have revealed that the tetragonal zirconium oxide is transformed in monoclinic phase during the kinetic transition. A quantitative approach has allowed to corroborate the results obtained by these two techniques. In order to determine the oxygen diffusion coefficients in the oxides layers, two diffusion treatments have been carried out: 1)under low pressure with D 2 18 O 2 ) under high pressure in an autoclave with H 2 18 O. The oxygen 18 concentration profiles have been obtained by two analyses techniques: the nuclear microprobe and the secondary ions emission spectroscopy. The obtained profiles show that the mass transport is made by the volume and particularly by the grain boundaries. The corresponding diffusion coefficients have been calculated with the WHIPPLE and LE CLAIRE solution. The presence of tetragonal zirconium oxide, its relation with the kinetic transition, and the evolution of the diffusion coefficients with the oxidation time, are discussed in terms of internal stresses in the oxide layer and of the oxide layer

The mechanical response of tetragonal zirconia polycrystal to conical indentation

International Nuclear Information System (INIS)

Asif, S.A.S.; Biswas, S.K.

1994-01-01

Blocks of 3Y-TZP were indented with conical diamond indenters. Indentation caused tetragonal to monoclinic phase transformation in a subsurface. Of the cracks generated in the subsurface, radial and lateral cracks can be accounted for by a continuum model of the indented subsurface, built using a combination of the Boussinesq and blister stress fields. Additional ring, median and cone cracks were also observed. It is hypothesized that the latter are motivated by the reduction in blister strength or residual energy brought about by the material damage caused by the phase transformation. This damage reduces the load bearing capacity of the material progressively with increasing normal load. (author). 13 refs., 5 figs., 2 tabs

11th International Space Conference on Protection of Materials and Structures from Space Environment

CERN Document Server

2017-01-01

The proceedings published in this book document and foster the goals of the 11th International Space Conference on “Protection of Materials and Structures from Space Environment” ICPMSE-11 to facilitate exchanges between members of the various engineering and science disciplines involved in the development of space materials. Contributions cover aspects of interaction with space environment of LEO, GEO, Deep Space, Planetary environments, ground-based qualification and in-flight experiments, as well as lessons learned from operational vehicles that are closely interrelated to disciplines of atmospheric sciences, solar-terrestrial interactions and space life sciences.

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

International Nuclear Information System (INIS)

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

2004-01-01

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

Modeling, Analysis, and Optimization Issues for Large Space Structures

Science.gov (United States)

Pinson, L. D. (Compiler); Amos, A. K. (Compiler); Venkayya, V. B. (Compiler)

1983-01-01

Topics concerning the modeling, analysis, and optimization of large space structures are discussed including structure-control interaction, structural and structural dynamics modeling, thermal analysis, testing, and design.

A self-ordered, body-centered tetragonal superlattice of SiGe nanodot growth by reduced pressure CVD

Science.gov (United States)

Yamamoto, Yuji; Zaumseil, Peter; Capellini, Giovanni; Schubert, Markus Andreas; Hesse, Anne; Albani, Marco; Bergamaschini, Roberto; Montalenti, Francesco; Schroeder, Thomas; Tillack, Bernd

2017-12-01

Self-ordered three-dimensional body-centered tetragonal (BCT) SiGe nanodot structures are fabricated by depositing SiGe/Si superlattice layer stacks using reduced pressure chemical vapor deposition. For high enough Ge content in the island (>30%) and deposition temperature of the Si spacer layers (T > 700 °C), we observe the formation of an ordered array with islands arranged in staggered position in adjacent layers. The in plane periodicity of the islands can be selected by a suitable choice of the annealing temperature before the Si spacer layer growth and of the SiGe dot volume, while only a weak influence of the Ge concentration is observed. Phase-field simulations are used to clarify the driving force determining the observed BCT ordering, shedding light on the competition between heteroepitaxial strain and surface-energy minimization in the presence of a non-negligible surface roughness.

Atomic fine structure in a space of constant curvature

International Nuclear Information System (INIS)

Bessis, N.; Bessis, G.; Shamseddine, R.

1982-01-01

As a contribution to a tentative formulation of atomic physics in a curved space, the determination of atomic fine structure energies in a space of constant curvature is investigated. Starting from the Dirac equation in a curved space-time, the analogue of the Pauli equation in a general coordinate system is derived. The theoretical curvature induced shifts and splittings of the fine structure energy levels are put in evidence and examined for the particular case of the hydrogenic n=2 levels. (author)

Space Fission Reactor Structural Materials: Choices Past, Present and Future

International Nuclear Information System (INIS)

Busby, Jeremy T.; Leonard, Keith J.

2007-01-01

Nuclear powered spacecraft will enable missions well beyond the capabilities of current chemical, radioisotope thermal generator and solar technologies. The use of fission reactors for space applications has been considered for over 50 years, although, structural material performance has often limited the potential performance of space reactors. Space fission reactors are an extremely harsh environment for structural materials with high temperatures, high neutron fields, potential contact with liquid metals, and the need for up to 15-20 year reliability with no inspection or preventative maintenance. Many different materials have been proposed as structural materials. While all materials meet many of the requirements for space reactor service, none satisfy all of them. However, continued development and testing may resolve these issues and provide qualified materials for space fission reactors.

Negligible substrate clamping effect on piezoelectric response in (111)-epitaxial tetragonal Pb(Zr, Ti)O3 films

International Nuclear Information System (INIS)

Yamada, Tomoaki; Yasumoto, Jun; Ito, Daisuke; Yoshino, Masahito; Nagasaki, Takanori; Sakata, Osami; Imai, Yasuhiko; Kiguchi, Takanori; Shiraishi, Takahisa; Shimizu, Takao; Funakubo, Hiroshi

2015-01-01

The converse piezoelectric responses of (111)- and (001)-epitaxial tetragonal Pb(Zr 0.35 Ti 0.65 )O 3 [PZT] films were compared to investigate the orientation dependence of the substrate clamping effect. Synchrotron X-ray diffraction (XRD) and piezoelectric force microscopy revealed that the as-grown (111)-PZT film has a polydomain structure with normal twin boundaries that are changed by the poling process to inclined boundaries, as predicted by Romanov et al. [Phys. Status Solidi A 172, 225 (1999)]. Time-resolved synchrotron XRD under bias voltage showed the negligible impact of substrate clamping on the piezoelectric response in the (111)-PZT film, unlike the case for (001)-PZT film. The origin of the negligible clamping effect in the (111)-PZT film is discussed from the viewpoint of the elastic properties and the compensation of lattice distortion between neighboring domains

Periodic orbits and TDHF phase space structure

Energy Technology Data Exchange (ETDEWEB)

Hashimoto, Yukio; Iwasawa, Kazuo [Tsukuba Univ., Ibaraki (Japan). Inst. of Physics; Tsukuma, Hidehiko; Sakata, Fumihiko

1998-03-01

The collective motion of atomic nuclei is closely coupled with the motion of nucleons, therefore, it is nonlinear, and the contents of the motion change largely with the increase of its amplitude. As the framework which describes the collective motion accompanied by the change of internal structure, time-dependent Hurtley Fock (TDHF) method is suitable. At present, the authors try to make the method for studying the large region structure in quantum system by utilizing the features of the TDHF phase space. The studies made so far are briefed. In this report, the correspondence of the large region patterns appearing in the band structure chart of three-level model with the periodic orbit group in the TDHF phase space is described. The Husimi function is made, and it possesses the information on the form of respective corresponding intrinsic state. The method of making the band structure chart is explained. There are three kinds of the tendency in the intrinsic state group. The E-T charts are made for the band structure charts to quantitatively express the large region tendency. The E-T chart and the T{sub r}-T chart are drawn for a selected characteristic orbit group. It became to be known that the large region properties of the quantum intrinsic state group of three-level model can be forecast by examining the properties of the periodic orbit group in the TDHF phase space. (K.I.)

Crystal structure and magnetism of layered perovskites compound EuBaCuFeO5

Science.gov (United States)

Lal, Surender; Mukherjee, K.; Yadav, C. S.

2018-04-01

Layered perovskite compounds have interesting multiferroic properties.YBaCuFeO5 is one of the layered perovskite compounds which have magnetic and dielectric transition above 200 K. The multiferroic properties can be tuned with the replacement of Y with some other rare earth ions. In this manuscript, structural and magnetic properties of layered perovskite compound EuBaCuFeO5 have been investigated. This compound crystallizes in the tetragonal structure with P4mm space group and is iso-structural with YBaCuFeO5. The magnetic transition has been found to shift to 120 K as compared to YBaCuFeO5 which has the transition at 200 K. This shift in the magnetic transition has been ascribed to the decrease in the chemical pressure that relaxes the magnetic moments.

Phase transitions and electrical characterizations of (K 0.5Na 0.5) 2x(Sr 0.6Ba 0.4) 5-xNb 10O 30 (KNSBN) ceramics with 'unfilled' and 'filled' tetragonal tungsten-bronze (TTB) crystal structure

KAUST Repository

Yao, Yingbang

2012-12-01

Alkali-doped strontium barium niobate (K 0.5Na 0.5) 2x(Sr 0.6Ba 0.4) 5-xNb 10O 30 (KNSBN) ceramics has been prepared by a conventional solid-state reaction method. The alkali-dopant concentration x has been varied from 0.24 to 1.15 so that the crystal structure was transformed from \\'unfilled\\' to \\'filled\\' tetragonal tungsten-bronze (TTB) structure. Apart from the change in the structural properties, the effects of the alkali-dopants on the phase transition as well as ferroelectric, piezoelectric and pyroelectric properties have also been investigated. Phase transitions have been studied in the temperature range of -200°C to 350°C. The origins of these phase transitions are discussed. The addition of the alkali-dopants enhances the ferroelectric, piezoelectric and pyroelectric properties of the KNSBN ceramics. Alkali-doping also favors abnormal grain growth and thus results in a porous microstructure, which might contribute to the enhancement of the pyroelectric performance. © 2012 Elsevier Ltd.

Phase transitions and electrical characterizations of (K 0.5Na 0.5) 2x(Sr 0.6Ba 0.4) 5-xNb 10O 30 (KNSBN) ceramics with 'unfilled' and 'filled' tetragonal tungsten-bronze (TTB) crystal structure

KAUST Repository

Yao, Yingbang; Mak, C. L.; Ploss, Bernd

2012-01-01

Alkali-doped strontium barium niobate (K 0.5Na 0.5) 2x(Sr 0.6Ba 0.4) 5-xNb 10O 30 (KNSBN) ceramics has been prepared by a conventional solid-state reaction method. The alkali-dopant concentration x has been varied from 0.24 to 1.15 so that the crystal structure was transformed from 'unfilled' to 'filled' tetragonal tungsten-bronze (TTB) structure. Apart from the change in the structural properties, the effects of the alkali-dopants on the phase transition as well as ferroelectric, piezoelectric and pyroelectric properties have also been investigated. Phase transitions have been studied in the temperature range of -200°C to 350°C. The origins of these phase transitions are discussed. The addition of the alkali-dopants enhances the ferroelectric, piezoelectric and pyroelectric properties of the KNSBN ceramics. Alkali-doping also favors abnormal grain growth and thus results in a porous microstructure, which might contribute to the enhancement of the pyroelectric performance. © 2012 Elsevier Ltd.

Low Friction in CuO-Doped Yttria-Stabilized Tetragonal Zirconia Ceramics: A Complementary Macro- and Nanotribology Study

NARCIS (Netherlands)

Tocha, E.; Pasaribu, H.R.; Schipper, Dirk J.; Schönherr, Holger; Vancso, Gyula J.

2008-01-01

The tribological behavior of CuO-doped yttria-stabilized tetragonal zirconia (3Y-TZP) ceramics in the absence of additional lubricants was characterized by macroscale pin-on-disk measurements and nanoscale atomic force microscopy (AFM) for a broad range of velocities. The previously observed low

Tetragonal Ce-based Ce-Sm(Fe, Co, Ti){sub 12} alloys for permanent magnets

Energy Technology Data Exchange (ETDEWEB)

Martin-Cid, Andres; Salazar, Daniel [BCMaterials, Bizkaia Science and Tecnology Park, 48160 Derio (Spain); Gabay, Aleksandr M.; Hadjipanayis, George C. [Department of Physics and Astronomy, University of Delaware, Newark, DE, 19716 (United States); Barandiaran, Jose Manuel [BCMaterials, Bizkaia Science and Tecnology Park, 48160 Derio (Spain); Department of Electricity and Electronics, University Basque Country (UPV/EHU), 48080 Bilbao (Spain)

2016-12-15

Abundance and relatively low cost of Ce provide a great incentive for its use in rare-earth permanent magnets. It has been recently reported that the tetragonal Ce(Fe,Co,Ti)12 compounds may exhibit application-worthy intrinsic magnetic properties. In this work the effect of the α-Fe phase formation due to the evaporation of Sm during alloy fabrication has been studied, as a previous step in the attempt to convert the intrinsic magnetic properties into functional properties of a permanent magnet. Ce{sub 0.5}Sm{sub 0.5}Fe{sub 9}Co{sub 2}Ti alloys based on the ThMn12-type crystal structure have been synthesized via melt-spinning with different Sm content. Coercive fields between 2.8 and 1.4 kOe have been found for α-Fe phase contents between 8 and 46% in volume, showing the influence of the α-Fe phase on the coercivity and exchange coupling between the hard and soft phase. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Structural phase transitions in CsPbCl/sub 3/ and RbCdCl/sub 3/

Energy Technology Data Exchange (ETDEWEB)

Plesko, S; Kind, R; Roos, J [Swiss Federal Inst. of Technology, Zuerich. Lab. of Solid State Physics

1978-08-01

Structural phase transitions in CsPbCl/sub 3/ have been investigated by /sup 133/Cs and /sup 87/Rb nuclear magnetic resonance. The space groups of the room temperature phase in CsPbCl/sub 3/ and of two unknown phases in RbCdCl/sub 3/ could be clarified. Thus both perovskites show the same phase sequence from cubic Pm3m-O sub(h)sup(1) to tetragonal P4/mbm-D sub(4h)sup(5), orthorhombic Cmcm-D sub(2h)sup(17) and further orthorhombic Pnma-D sub(2h)sup(16).

Efficient placement of structural dynamics sensors on the space station

Science.gov (United States)

Lepanto, Janet A.; Shepard, G. Dudley

1987-01-01

System identification of the space station dynamic model will require flight data from a finite number of judiciously placed sensors on it. The placement of structural dynamics sensors on the space station is a particularly challenging problem because the station will not be deployed in a single mission. Given that the build-up sequence and the final configuration for the space station are currently undetermined, a procedure for sensor placement was developed using the assembly flights 1 to 7 of the rephased dual keel space station as an example. The procedure presented approaches the problem of placing the sensors from an engineering, as opposed to a mathematical, point of view. In addition to locating a finite number of sensors, the procedure addresses the issues of unobserved structural modes, dominant structural modes, and the trade-offs involved in sensor placement for space station. This procedure for sensor placement will be applied to revised, and potentially more detailed, finite element models of the space station configuration and assembly sequence.

Synthesis and crystallization behavior of 3 mol% yttria stabilized tetragonal zirconia polycrystals (3Y-TZP) nanosized powders prepared using a simple co-precipitation process

Energy Technology Data Exchange (ETDEWEB)

Hsu, Yu-Wei [Graduate Institute of Applied Science, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Yang, Ko-Ho, E-mail: yangkoho@cc.kuas.edu.tw [Graduate Institute of Applied Science, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Department of Mold and Die Engineering, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Chang, Kuo-Ming [Department of Mechanical Engineering, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Dental Materials Research Center, National Kaohsiung University of Applied Sciences, 415 Chien-Kung Road, Kaohsiung 80782, Taiwan (China); Yeh, Sung-Wei [Metal Industries Research and Development Centre, 1001 Kaohsiung Highway, Kaohsiung 811, Taiwan (China); Wang, Moo-Chin, E-mail: mcwang@kmu.edu.tw [Department of Fragrance and Cosmetics Science, Kaohsiung Medical University, 100, Shihchuan 1st Road, Kaohsiung 80728, Taiwan (China)

2011-06-16

Highlights: > The thermal behavior of 3Y-TZP precursor powders had been investigated. > The crystallization behavior of 3Y-TZP nanopowders had been investigated. > The activation energy for crystallization of tetragonal ZrO{sub 2} was obtained. > The growth morphology parameter n is approximated as 2.0. > The crystallites show a plate-like morphology. - Abstract: The synthesis and crystallization behavior of 3 mol% yttria stabilized tetragonal zirconia polycrystals (3Y-TZP) nanopowders prepared using a simple co-precipitation process at 348 K and pH = 7 were investigated using differential scanning calorimetry/thermogravimetry (DSC/TG), an X-ray diffractometer (XRD), the Raman spectra, transmission electron microscopy (TEM), selected area electron diffraction (SAED), and an energy dispersive spectrometer (EDS). The activation energy of tetragonal ZrO{sub 2} crystallization from 3Y-TZP freeze-dried precursor powders using a non-isothermal method, namely, 169.2 {+-} 21.9 kJ mol{sup -1}, was obtained. The growth morphology parameter n was approximated as 2.0, which indicated that it had a plate-like morphology. The XRD, Raman spectra, and SAED patterns showed that the phase of the tetragonal ZrO{sub 2} was maintained at 1273 K. The crystallite size of 3Y-TZP freeze-dried precursor powders calcined at 1273 K for 5 min was 21.3 nm.

Synthesis and crystallization behavior of 3 mol% yttria stabilized tetragonal zirconia polycrystals (3Y-TZP) nanosized powders prepared using a simple co-precipitation process

International Nuclear Information System (INIS)

Hsu, Yu-Wei; Yang, Ko-Ho; Chang, Kuo-Ming; Yeh, Sung-Wei; Wang, Moo-Chin

2011-01-01

Highlights: → The thermal behavior of 3Y-TZP precursor powders had been investigated. → The crystallization behavior of 3Y-TZP nanopowders had been investigated. → The activation energy for crystallization of tetragonal ZrO 2 was obtained. → The growth morphology parameter n is approximated as 2.0. → The crystallites show a plate-like morphology. - Abstract: The synthesis and crystallization behavior of 3 mol% yttria stabilized tetragonal zirconia polycrystals (3Y-TZP) nanopowders prepared using a simple co-precipitation process at 348 K and pH = 7 were investigated using differential scanning calorimetry/thermogravimetry (DSC/TG), an X-ray diffractometer (XRD), the Raman spectra, transmission electron microscopy (TEM), selected area electron diffraction (SAED), and an energy dispersive spectrometer (EDS). The activation energy of tetragonal ZrO 2 crystallization from 3Y-TZP freeze-dried precursor powders using a non-isothermal method, namely, 169.2 ± 21.9 kJ mol -1 , was obtained. The growth morphology parameter n was approximated as 2.0, which indicated that it had a plate-like morphology. The XRD, Raman spectra, and SAED patterns showed that the phase of the tetragonal ZrO 2 was maintained at 1273 K. The crystallite size of 3Y-TZP freeze-dried precursor powders calcined at 1273 K for 5 min was 21.3 nm.

Judging Criterion of Controlled Structures with Closely Spaced Natural Frequencies

International Nuclear Information System (INIS)

Xie Faxiang; Sun Limin

2010-01-01

The structures with closely spaced natural frequencies widely exist in civil engineering; however, the judging criterion of the density of closely spaced frequencies is in dispute. This paper suggests a judging criterion for structures with closely spaced natural frequencies based on the analysis on a controlled 2-DOF structure. The analysis results indicate that the optimal control gain of the structure with velocity feedback is dependent on the frequency density parameter of structure and the maximum attainable additional modal damping ratio is 1.72 times of the frequency density parameter when state feedback is applied. Based on a brief review on the previous researches, a judging criterion related the minimum frequency density parameter and the required mode damping ratio was proposed.

Neutron powder investigation of the tetragonal to monoclinic phase transformation in undoped zirconia

International Nuclear Information System (INIS)

Boysen, H.; Frey, F.

1991-01-01

The tetragonal (t) to monoclinic (m) transformation in pure ZrO 2 was investigated by neutron powder diffraction at temperatures between 1900 K and room temperature. The results of a Rietveld analysis are compared with a previous investigation of the m → t transformation. The t → m transformation takes place near 1200 K (implaying a hysteresis of 300 K) and in a much smaller interval (about 150 K compared with about 600 K in the m → t case). There are no indications of a two-stage process as found for the m → t transformation. The structural parameters of the m phase depend only on temperature while those of the t phase differ at the same temperatures for the forward and reverse transformation. The temperature dependence of the lattice constants suggests an orientational relationship a t parallela m * and c t parallelb m . There are no macrostrains whereas the overall microstrain behaviour is similar in both cases, viz. the large microstrains present in both phases are released within the transformation regime. An analysis of temperature factors and diffuse background suggest dynamical disorder in the t phase and static disorder in the m phase. (orig.)

Electronic structure of A15 compounds

International Nuclear Information System (INIS)

Pickett, W.E.

1980-01-01

For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

Oxidation of uraninite: does tetragonal U3O7 occur in nature?

International Nuclear Information System (INIS)

Janeczek, J.; Ewing, R.C.; Thomas, L.E.

1993-01-01

Samples of uraninite and pitchblende annealed at 1200 C in H 2 , and untreated pitchblende were sequentially oxidized in air at 180-190 C, 230 C, and 300 C. Uraninite and untreated pitchblende oxidized to the U 4 O 9 -type oxide, and their X-ray symmetry remained isometric up to 300 C. Reduced pitchblende after oxidation to UO 2+x and U 4 O 9 -type oxides transformed into α-U 3 O 8 at 300 C. Two major mechanisms control uraninite and untreated pitchblende stability during oxidation: (1) Th and/or REE maintain charge balance and block oxygen interstitials near impurity cations; (2) the uraninite structure saturates with respect to excess oxygen and radiation-induced oxygen interstitials. Untreated pitchblende during oxidation behaved similarly to irradiated UO 2 in spent nuclear fuel; whereas, reduced pitchblende resembled nonirradiated UO 2 . An analysis of the data in the literature, as well as our own efforts to identify U 3 O 7 in samples from Cigar Lake, Canada, failed to provide conclusive evidence of the natural occurrence of tetragonal α-U 3 O 7 . Most probably, reported occurrences of U 3 O 7 are mixtures of isometric uraninites of slightly different compositions. (orig.)

Grain size stabilization of tetragonal phase of zirconia in sputtered Zr-O cermet films

International Nuclear Information System (INIS)

Hadavi, M. S.; Keshmiri, H.; Kompany, A.; Zhang, Q. C.

2005-01-01

In this research, thin films of Zr/ZrO 2 composites were deposited by reactive magnetron sputtering technique on Si and fused Silica substrates, and their structures were investigated by x-ray diffraction method. During the deposition of the cermet layers, a Zr metallic target was sputtered in a gas mixture of Ar and O 2 . By controlling of O 2 flow rate, the different metal volume fractions in the cermet layers were achieved. The optical response of the samples was studied using spectroscopy methods. Also the effect of vacuum annealing on the structures and the optical properties were studies. x-ray diffraction results indicated that the prepared samples were amorphous and vacuum annealing induced crystallization in the cermet films. This research also show that without doping, the tetragonal phase of Zirconia can be stabilized at a temperature lower than the normal transition temperature. This is g rain size stabilization a nd relates to the small size of the crystallizes. In order to study the electron diffraction in the selected area patterns, the samples were analysed by a high-resolution transmission microscope. The selected area patterns results showed that all of the as prepared samples were amorphous showing evidence of very small Zr crystallites immersed in a dielectric medium. The Sad results are in close agreement with those obtained by x-ray diffraction analysis

Grain size stabilization of tetragonal phase of zirconia in sputtered Zr- O cermet films

Directory of Open Access Journals (Sweden)

M. S. Hadavi

2005-06-01

Full Text Available  In this research, thin films of Zr/ZrO2 composites were deposited by reactive magnetron sputtering technique on Si and fused Silica substrates, and their structures were investigated by XRD method. During the deposition of the cermet layers, a Zr metallic target was sputtered in a gas mixture of Ar and O2. By controlling of O2 flow rate, the different metal volume fractions in the cermet layers were achieved. The optical response of the samples was studied using spectroscopy methods. Also the effect of vacuum annealing on the structures and the optical properties were studied. XRD results indicated that the prepared samples were amorphous and vacuum annealing induced crystallization in the cermet films. This research also showed that without doping, the tetragonal phase of zirconia can be stabilized at a temperature lower than the normal transition temperature. This is “grain size stabilization” and relates to the small size of the crystallites. In order to study the electron diffraction in the selected area patterns (SAD, the samples were analyzed by a high-resolution transmission microscope. The SAD results showed that all of the as prepared samples were amorphous showing evidence of very small Zr crystallites immersed in a dielectric medium.The SAD results are in close agreement with those obtained by XRD analysis.

Development of magnetostrictive active members for control of space structures

Science.gov (United States)

Johnson, Bruce G.; Avakian, Kevin M.; Fenn, Ralph C.; Gaffney, Monique S.; Gerver, Michael J.; Hawkey, Timothy J.; Boudreau, Donald J.

1992-08-01

The goal of this Phase 2 Small Business Innovative Research (SBIR) project was to determine the technical feasibility of developing magnetostrictive active members for use as truss elements in space structures. Active members control elastic vibrations of truss-based space structures and integrate the functions of truss structure element, actively controlled actuator, and sensor. The active members must control structural motion to the sub-micron level and, for many proposed space applications, work at cryogenic temperatures. Under this program both room temperature and cryogenic temperature magnetostrictive active members were designed, fabricated, and tested. The results of these performance tests indicated that room temperature magnetostrictive actuators feature higher strain, stiffness, and force capability with lower amplifier requirements than similarly sized piezoelectric or electrostrictive active members, at the cost of higher mass. Two different cryogenic temperature magnetostrictive materials were tested at liquid nitrogen temperatures, both with larger strain capability than the room temperature magnetostrictive materials. The cryogenic active member development included the design and fabrication of a cryostat that allows operation of the cryogenic active member in a space structure testbed.

Track structure model of cell damage in space flight

Science.gov (United States)

Katz, Robert; Cucinotta, Francis A.; Wilson, John W.; Shinn, Judy L.; Ngo, Duc M.

1992-01-01

The phenomenological track-structure model of cell damage is discussed. A description of the application of the track-structure model with the NASA Langley transport code for laboratory and space radiation is given. Comparisons to experimental results for cell survival during exposure to monoenergetic, heavy-ion beams are made. The model is also applied to predict cell damage rates and relative biological effectiveness for deep-space exposures.

Quantum Mechanical Calculations Of Elastic Properties Of Doped Tetragonal Yttria-Stabilized Zirconium Dioxide

Directory of Open Access Journals (Sweden)

Yuriy Natanzon

2008-01-01

Full Text Available We report first principles calculations of the electronic and elastic properties of yttriastabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2,MgO and Al2O3. It is shown that addition of such dopants affects selected elastic propertiesof ZrO2, which is driven by the attraction of electron density by dopant atom and creationof stronger dopant–oxygen bonds. This effect contributes to the increase of superplasticityof doped material.

Schools as Racial Spaces: Understanding and Resisting Structural Racism

Science.gov (United States)

Blaisdell, Benjamin

2016-01-01

Analyzing schools as racial spaces can help researchers examine the role of teachers in the perpetuation of structural racism in schools. Based on ethnographic and autoethnographic work, this article offers examples of schools as racial spaces, spaces where whiteness controlled access. It also highlights four teachers who pursued racial equity in…

Critical behavior of the spontaneous polarization and the dielectric susceptibility close to the cubic-tetragonal transition in BaTiO3

Directory of Open Access Journals (Sweden)

H. Yurtseven

2015-09-01

Full Text Available Using Landau mean field model, the spontaneous polarization and the dielectric susceptibility are analyzed as functions of temperature and pressure close to the cubic–tetragonal (ferroelectric–paraelectric transition in BaTiO3. From the analysis of the dielectric susceptibility and the spontaneous polarization, the critical exponents are deduced in the classical and quantum limits for BaTiO3. From the critical behavior of the dielectric susceptibility, the spontaneous polarization can be described for the ferroelectric–paraelectric (cubic to tetragonal transition between 4 and 8 GPa at constant temperatures of 0 to 200 K in BaTiO3 within the Landau mean field model given here.

Effect of Preparation Method on Phase Formation Process and Structural and Magnetic Properties of Mn2.5Ge Samples

Directory of Open Access Journals (Sweden)

R. Sobhani

2016-12-01

Full Text Available In this paper, the phase formation process of Mn2.5Ge samples, prepared by mechanical alloying of Mn and Ge metal powders and annealing, has been studied. Results showed that in the milled samples the stable phase is Mn11Ge8 compound with orthorhombic structure and Pnam space group. The value of saturation magnetization increases by increasing milling time from 0.2 up to 1.95 (Am2Kg-1. The remanece of the samples increases by increasing the milling time while the coercivity decreases. Annealing of 15-hour milled sample results in disappearance of Mn and Ge and the formation of new phases of Mn3Ge, Mn5Ge2, Mn5Ge3 and Mn2.3Ge. Mn3Ge is the main phase with Do22 tetragonal structure and I4/mmm space group which is stable and dominant. The enhancement of saturation magnetization in the annealed sample is related to the formation of three new magnetic phases and the increase of coercivity is due to the presence of Mn3Ge compound with tetragonal structure. Studies were replicated on samples made by arc melting method to compare the results and to investigate the effect of the preparation method on phase formation and structural and magnetic properties of the materials. In these samples the saturation value was in range of 0.2 up to 1.95 (Am2Kg-1 depending on preparation methods. Rietveld refinement shows that Mn2.3Ge sample prepared from arc melted under 620oC anealing is single phase. Magnetic analysis of this sample show a saturation magnetization of 5.252(Am2Kg-1 and 0.005 T coercive field.

Accommodation of tin in tetragonal ZrO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Bell, B. D. C.; Grimes, R. W.; Wenman, M. R., E-mail: m.wenman@imperial.ac.uk [Department of Materials and Centre for Nuclear Engineering, Imperial College, London SW7 2AZ (United Kingdom); Murphy, S. T. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Burr, P. A. [Department of Materials and Centre for Nuclear Engineering, Imperial College, London SW7 2AZ (United Kingdom); Institute of Materials Engineering, Australian Nuclear Science and Technology Organisation, Menai, New South Wales 2234 (Australia)

2015-02-28

Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The Sn{sub Zr}{sup ×} defect was shown to be dominant across most oxygen partial pressures, with Sn{sub Zr}{sup ″} charge compensated by V{sub O}{sup ••} occurring at partial pressures below 10{sup −31 }atm. Insertion of additional positive charge into the system was shown to significantly increase the critical partial pressure at which Sn{sub Zr}{sup ″} is stable. Recently developed low-Sn nuclear fuel cladding alloys have demonstrated an improved corrosion resistance and a delayed transition compared to Sn-containing alloys, such as Zircaloy-4. The interaction between the positive charge and the tin defect is discussed in the context of alloying additions, such as niobium and their influence on corrosion of cladding alloys.

Electronic and Structural Properties of ABO3: Role of the B-O Coulomb Repulsions for Ferroelectricity.

Science.gov (United States)

Miura, Kaoru; Azuma, Masaki; Funakubo, Hiroshi

2011-01-17

We have investigated the role of the Ti-O Coulomb repulsions in the appearance of the ferroelectric state in BaTiO3 as well as the role of the Zn-O Coulomb repulsions in BiZn0.5Ti0.5O3, using a first-principles calculation with optimized structures. In tetragonal BaTiO3, it is found that the Coulomb repulsions between Ti 3s and 3p states and O 2s and 2p states have an important role for the appearance of Ti ion displacement. In BiZn0.5Ti0.5O3, on the other hand, the stronger Zn-O Coulomb repulsions, which are due to the 3s, 3p, and 3d (d10) states of the Zn ion, have more important role than the Ti-O Coulomb repulsions for the appearance of the tetragonal structure. Our suggestion is consistent with the other ferroelectric perovskite oxides ABO3 in the appearance of tetragonal structures as well as rhombohedral structures.

Anelastic anomalies and negative Poisson's ratio in tetragonal BaTiO3 ceramics

International Nuclear Information System (INIS)

Dong Liang; Stone, Donald S.; Lakes, Roderic S.

2010-01-01

Anelastic anomalies (sharp variations in modulus and damping with temperature) were observed in tetragonal BaTiO 3 via broadband viscoelastic spectroscopy after aging at 50 deg. C for 15 h. The effect was most pronounced under electrical short circuit condition, at low frequency and under small excitation strain (10 -6 ). Softening in bulk modulus and negative Poisson's ratio were observed near 60 deg. C. Effects are attributed to an oxygen vacancy mechanism. A relaxational model cannot account for sharp response at smaller strains. Heterogeneity of negative stiffness is considered as a cause.

Design and volume optimization of space structures

KAUST Repository

Jiang, Caigui; Tang, Chengcheng; Seidel, Hans-Peter; Wonka, Peter

2017-01-01

We study the design and optimization of statically sound and materially efficient space structures constructed by connected beams. We propose a systematic computational framework for the design of space structures that incorporates static soundness, approximation of reference surfaces, boundary alignment, and geometric regularity. To tackle this challenging problem, we first jointly optimize node positions and connectivity through a nonlinear continuous optimization algorithm. Next, with fixed nodes and connectivity, we formulate the assignment of beam cross sections as a mixed-integer programming problem with a bilinear objective function and quadratic constraints. We solve this problem with a novel and practical alternating direction method based on linear programming relaxation. The capability and efficiency of the algorithms and the computational framework are validated by a variety of examples and comparisons.

Design and volume optimization of space structures

KAUST Repository

Jiang, Caigui

2017-07-21

We study the design and optimization of statically sound and materially efficient space structures constructed by connected beams. We propose a systematic computational framework for the design of space structures that incorporates static soundness, approximation of reference surfaces, boundary alignment, and geometric regularity. To tackle this challenging problem, we first jointly optimize node positions and connectivity through a nonlinear continuous optimization algorithm. Next, with fixed nodes and connectivity, we formulate the assignment of beam cross sections as a mixed-integer programming problem with a bilinear objective function and quadratic constraints. We solve this problem with a novel and practical alternating direction method based on linear programming relaxation. The capability and efficiency of the algorithms and the computational framework are validated by a variety of examples and comparisons.

Spaced Seed Data Structures for De Novo Assembly

Directory of Open Access Journals (Sweden)

Inanç Birol

2015-01-01

Full Text Available De novo assembly of the genome of a species is essential in the absence of a reference genome sequence. Many scalable assembly algorithms use the de Bruijn graph (DBG paradigm to reconstruct genomes, where a table of subsequences of a certain length is derived from the reads, and their overlaps are analyzed to assemble sequences. Despite longer subsequences unlocking longer genomic features for assembly, associated increase in compute resources limits the practicability of DBG over other assembly archetypes already designed for longer reads. Here, we revisit the DBG paradigm to adapt it to the changing sequencing technology landscape and introduce three data structure designs for spaced seeds in the form of paired subsequences. These data structures address memory and run time constraints imposed by longer reads. We observe that when a fixed distance separates seed pairs, it provides increased sequence specificity with increased gap length. Further, we note that Bloom filters would be suitable to implicitly store spaced seeds and be tolerant to sequencing errors. Building on this concept, we describe a data structure for tracking the frequencies of observed spaced seeds. These data structure designs will have applications in genome, transcriptome and metagenome assemblies, and read error correction.

K-nearest uphill clustering in the protein structure space

KAUST Repository

Cui, Xuefeng; Gao, Xin

2016-01-01

The protein structure classification problem, which is to assign a protein structure to a cluster of similar proteins, is one of the most fundamental problems in the construction and application of the protein structure space. Early manually curated

Modeling local structure using crystal field and spin Hamiltonian parameters: the tetragonal FeK3+-OI2- defect center in KTaO3 crystal

International Nuclear Information System (INIS)

Gnutek, P; Rudowicz, C; Yang, Z Y

2009-01-01

The local structure and the spin Hamiltonian (SH) parameters, including the zero-field-splitting (ZFS) parameters D and (a+2F/3), and the Zeeman g factors g || and g perpendicular , are theoretically investigated for the Fe K 3+ -O I 2- center in KTaO 3 crystal. The microscopic SH (MSH) parameters are modeled within the framework of the crystal field (CF) theory employing the CF analysis (CFA) package, which also incorporates the MSH modules. Our approach takes into account the spin-orbit interaction as well as the spin-spin and spin-other-orbit interactions omitted in previous studies. The superposition model (SPM) calculations are carried out to provide input CF parameters for the CFA/MSH package. The combined SPM-CFA/MSH approach is used to consider various structural models for the Fe K 3+ -O I 2- defect center in KTaO 3 . This modeling reveals that the off-center displacement of the Fe 3+ ions, Δ 1 (Fe 3+ ), combined with an inward relaxation of the nearest oxygen ligands, Δ 2 (O 2- ), and the existence of the interstitial oxygen O I 2- give rise to a strong tetragonal crystal field. This finding may explain the large ZFS experimentally observed for the Fe K 3+ -O I 2- center in KTaO 3 . Matching the theoretical MSH predictions with the available structural data as well as electron magnetic resonance (EMR) and optical spectroscopy data enables predicting reasonable ranges of values of Δ 1 (Fe 3+ ) and Δ 2 (O 2- ) as well as the possible location of O I 2- ligands around Fe 3+ ions in KTaO 3 . The defect structure model obtained using the SPM-CFA/MSH approach reproduces very well the ranges of the experimental SH parameters D, g || and g perpendicular and importantly yields not only the correct magnitude of D but also the sign, unlike previous studies. More reliable predictions may be achieved when experimental data on (a+2F/3) and/or crystal field energy levels become available. Comparison of our results with those arising from alternative models existing

Atomic-Scale Structure of Al2O3-ZrO2 Mixed Oxides Prepared by Laser Ablation

International Nuclear Information System (INIS)

Yang Xiuchun; Dubiel, M.; Hofmeister, H.; Riehemann, W.

2007-01-01

By means of x-ray diffractometry (XRD) and X-ray absorption fine structure spectroscopy, the phase composition and atomic structure of laser evaporated ZrO2 and ZrO2-Al2O3 nanopowders have been studied. The results indicate that pure ZrO2 exists in the form of tetragonal structure, Al2O3 doped ZrO2 nanoparticles, however, have cubic structure. Compared to bulk tetragonal ZrO2, pure tetragonal ZrO2 nanoparticles have a shorter Zr-O- and Zr-Zr shell, indicating that the lattice contracts with decreasing particle size. For Al2O3 doped ZrO2 solid solution, the distances of first Zr-O and Zr-Zr (Al) coordination decrease with increasing solid solubility. The disorder degree of the ZrO2 lattice increases with increasing solid solubility. The coevaporated ZrO2-Al2O3 is quickly solidified into amorphous phase when it is ablated in a higher pressure. The amorphous phase contains Zr-O-Zr (Al) clusters and has shorter Zr-O distance and tower Zr-O coordination number

K-nearest uphill clustering in the protein structure space

KAUST Repository

Cui, Xuefeng

2016-08-26

The protein structure classification problem, which is to assign a protein structure to a cluster of similar proteins, is one of the most fundamental problems in the construction and application of the protein structure space. Early manually curated protein structure classifications (e.g., SCOP and CATH) are very successful, but recently suffer the slow updating problem because of the increased throughput of newly solved protein structures. Thus, fully automatic methods to cluster proteins in the protein structure space have been designed and developed. In this study, we observed that the SCOP superfamilies are highly consistent with clustering trees representing hierarchical clustering procedures, but the tree cutting is very challenging and becomes the bottleneck of clustering accuracy. To overcome this challenge, we proposed a novel density-based K-nearest uphill clustering method that effectively eliminates noisy pairwise protein structure similarities and identifies density peaks as cluster centers. Specifically, the density peaks are identified based on K-nearest uphills (i.e., proteins with higher densities) and K-nearest neighbors. To our knowledge, this is the first attempt to apply and develop density-based clustering methods in the protein structure space. Our results show that our density-based clustering method outperforms the state-of-the-art clustering methods previously applied to the problem. Moreover, we observed that computational methods and human experts could produce highly similar clusters at high precision values, while computational methods also suggest to split some large superfamilies into smaller clusters. © 2016 Elsevier B.V.

Stabilisation of late transition metal and noble metal films in hexagonal and body centred tetragonal phases by epitaxial growth

Energy Technology Data Exchange (ETDEWEB)

Hueger, E.

2005-08-26

In this work ultrathin metallic films with a crystal phase different to their natural bulk structure were produced by hetero-epitaxial growth on metallic substrates. A further aim of this work was to understand the initiation, growth and stability of crystal phase modifications of these films. there exist cases where the films turn beyond the pseudomorphic-growth to a crystal phase different from their natural bulk structure. The present work presents and discusses such a case in addition to the general phenomenon of pseudomorphic-growth. In particular it is shown that metals whose natural phase is face centred cubic (fcc) can be grown in body centred tetragonal (bct) or hexagonal close packed (hcp) phases in the form of thin films on (001) surfaces of appropriate substrates. The growth behavior, electron diffraction analysis, appearance conditions, geometric fit considerations, examples and a discussion of the phase stability of non-covered films and superlattices is given reviewing all epitaxial-systems whose diffraction pattern can be explained by the hexagonal or pseudomorphic bct phase. (orig.)

Crystals structure of Na3Li(TiF6)2

International Nuclear Information System (INIS)

Popov, D.Yu.; Antokhina, T.F.; Gerasimenko, A.V.; Kajdalova, T.A.; Sergienko, V.I.

2004-01-01

Crystals of Na 3 Li(TiF 6 ) 2 (1) were synthesized in aqueous solution and characterized by the elementary and X-ray phase analysis methods. According to X-ray diffraction analysis data compound 1 is crystallized in a tetragonal crystal system with the following parameters: a=5.130(1), c=18.046(4) A, Z=2, space group P4-bar2 1 c. Alternating layers on the basis of dimers made up by octahedrons of TiF 6 and Na(1)F 6 constitute the frame of compound 1 crystal structure. The dimer layers are joined in a continuous frame by Na(2) and Li cations. Coordination polyhedron of Li atom is tetrahedron (Li-F 1.898(3) A) [ru

Structural optimization via a design space hierarchy

Science.gov (United States)

Vanderplaats, G. N.

1976-01-01

Mathematical programming techniques provide a general approach to automated structural design. An iterative method is proposed in which design is treated as a hierarchy of subproblems, one being locally constrained and the other being locally unconstrained. It is assumed that the design space is locally convex in the case of good initial designs and that the objective and constraint functions are continuous, with continuous first derivatives. A general design algorithm is outlined for finding a move direction which will decrease the value of the objective function while maintaining a feasible design. The case of one-dimensional search in a two-variable design space is discussed. Possible applications are discussed. A major feature of the proposed algorithm is its application to problems which are inherently ill-conditioned, such as design of structures for optimum geometry.

On the effective mass in tetragonal semiconductors in the presence of an arbitrarily oriented quantizing magnetic field

International Nuclear Information System (INIS)

Mondal, M.; Ghatak, K.P.

1984-01-01

A generalized expression of the effective mass of charge carriers in tetragonal semiconductors (taking n-Cd 3 As 2 as an example) in the presence of arbitrary magnetic quantization has been derived considering the generalized dispersion relation of the conduction electrons and taking into account only the effective mass of the electrons at the Fermi surface

Toward a standardized structural-functional group connectome in MNI space.

Science.gov (United States)

Horn, Andreas; Blankenburg, Felix

2016-01-01

The analysis of the structural architecture of the human brain in terms of connectivity between its subregions has provided profound insights into its underlying functional organization and has coined the concept of the "connectome", a structural description of the elements forming the human brain and the connections among them. Here, as a proof of concept, we introduce a novel group connectome in standard space based on a large sample of 169 subjects from the Enhanced Nathan Kline Institute-Rockland Sample (eNKI-RS). Whole brain structural connectomes of each subject were estimated with a global tracking approach, and the resulting fiber tracts were warped into standard stereotactic (MNI) space using DARTEL. Employing this group connectome, the results of published tracking studies (i.e., the JHU white matter and Oxford thalamic connectivity atlas) could be largely reproduced directly within MNI space. In a second analysis, a study that examined structural connectivity between regions of a functional network, namely the default mode network, was reproduced. Voxel-wise structural centrality was then calculated and compared to others' findings. Furthermore, including additional resting-state fMRI data from the same subjects, structural and functional connectivity matrices between approximately forty thousand nodes of the brain were calculated. This was done to estimate structure-function agreement indices of voxel-wise whole brain connectivity. Taken together, the combination of a novel whole brain fiber tracking approach and an advanced normalization method led to a group connectome that allowed (at least heuristically) performing fiber tracking directly within MNI space. Such an approach may be used for various purposes like the analysis of structural connectivity and modeling experiments that aim at studying the structure-function relationship of the human connectome. Moreover, it may even represent a first step toward a standard DTI template of the human brain

Negligible substrate clamping effect on piezoelectric response in (111)-epitaxial tetragonal Pb(Zr, Ti)O{sub 3} films

Energy Technology Data Exchange (ETDEWEB)

Yamada, Tomoaki, E-mail: t-yamada@nucl.nagoya-u.ac.jp [Department of Materials, Physics and Energy Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Yasumoto, Jun; Ito, Daisuke; Yoshino, Masahito; Nagasaki, Takanori [Department of Materials, Physics and Energy Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Sakata, Osami [Synchrotron X-ray Station at SPring-8 and Synchrotron X-ray Group, National Institute for Materials Science, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Department of Innovative and Engineered Material, Tokyo Institute of Technology, Yokohama 226-8503 (Japan); Imai, Yasuhiko [Japan Synchrotron Radiation Research Institute, SPring-8, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Kiguchi, Takanori [Institute for Materials Research, Tohoku University, Sendai, Miyagi 980-8577 (Japan); Shiraishi, Takahisa; Shimizu, Takao; Funakubo, Hiroshi [Department of Innovative and Engineered Material, Tokyo Institute of Technology, Yokohama 226-8503 (Japan)

2015-08-21

The converse piezoelectric responses of (111)- and (001)-epitaxial tetragonal Pb(Zr{sub 0.35}Ti{sub 0.65})O{sub 3} [PZT] films were compared to investigate the orientation dependence of the substrate clamping effect. Synchrotron X-ray diffraction (XRD) and piezoelectric force microscopy revealed that the as-grown (111)-PZT film has a polydomain structure with normal twin boundaries that are changed by the poling process to inclined boundaries, as predicted by Romanov et al. [Phys. Status Solidi A 172, 225 (1999)]. Time-resolved synchrotron XRD under bias voltage showed the negligible impact of substrate clamping on the piezoelectric response in the (111)-PZT film, unlike the case for (001)-PZT film. The origin of the negligible clamping effect in the (111)-PZT film is discussed from the viewpoint of the elastic properties and the compensation of lattice distortion between neighboring domains.

Mixed (oxigen ion and n-type) conductivity and structural characterization of stabilized tetragonal zirconia in the ZrO{sub 2}-CeO{sub 2}-TiO{sub 2} system

Energy Technology Data Exchange (ETDEWEB)

Capel, F.; Moure, C.; Duran, P. [Consejo Nacional de Investigaciones Cientificas, Madrid (Spain). Ist. de Ceramica y Vidrio

2002-07-01

By using X-ray diffraction lattice parameter measurements and Raman spectroscopy studies, the solid solubility limits of titania in ceria tetragonal zirconia solid solutions (Ce-TZP, 12 mol % CeO{sub 2}) have been established. Electrical properties of the mixed conductor TiO{sub 2}-CeTZP containing 5 and 10 mol % TiO{sub 2} were measured at the 300 C to 900 C temperature range in air and in reduced oxygen partial pressures. (orig.)

Dynamics Analysis of Origami-Folded Deployable Space Structures with Elastic Hinges

Data.gov (United States)

National Aeronautics and Space Administration — The future of space exploration needs highly sophisticated deployable space structure technology in order to achieve the ambitious goals being set today. Several...

Far infrared and Raman response in tetragonal PZT ceramic films

Energy Technology Data Exchange (ETDEWEB)

Buixaderas, E.; Kadlec, C.; Vanek, P.; Drnovsek, S.; Ursic, H.; Malic, B.

2015-07-01

PbZr{sub 0}.38Ti{sub 0}.62O{sub 3} and PbZr{sub 0}.36Ti{sub 0}.64{sub O}3 thick films deposited by screen printing on (0 0 0 1) single crystal sapphire substrates and prepared at two different sintering temperatures, were studied by Fourier-transform infrared reflectivity, time-domain TH{sub z} transmission spectroscopy and micro-Raman spectroscopy. The dielectric response is discussed using the Lichtenecker model to account for the porosity of the films and to obtain the dense bulk dielectric functions. Results are compared with bulk tetragonal PZT 42/58 ceramics. The dynamic response in the films is dominated by an overdamped lead-based vibration in the TH{sub z} range, as known in PZT, but its evaluated dielectric contribution is affected by the porosity and roughness of the surface. (Author)

Water polygons in high-resolution protein crystal structures.

Science.gov (United States)

Lee, Jonas; Kim, Sung-Hou

2009-07-01

We have analyzed the interstitial water (ISW) structures in 1500 protein crystal structures deposited in the Protein Data Bank that have greater than 1.5 A resolution with less than 90% sequence similarity with each other. We observed varieties of polygonal water structures composed of three to eight water molecules. These polygons may represent the time- and space-averaged structures of "stable" water oligomers present in liquid water, and their presence as well as relative population may be relevant in understanding physical properties of liquid water at a given temperature. On an average, 13% of ISWs are localized enough to be visible by X-ray diffraction. Of those, averages of 78% are water molecules in the first water layer on the protein surface. Of the localized ISWs beyond the first layer, almost half of them form water polygons such as trigons, tetragons, as well as expected pentagons, hexagons, higher polygons, partial dodecahedrons, and disordered networks. Most of the octagons and nanogons are formed by fusion of smaller polygons. The trigons are most commonly observed. We suggest that our observation provides an experimental basis for including these water polygon structures in correlating and predicting various water properties in liquid state.

A microporous potassium vanadyl phosphate analogue of mahnertite. Hydrothermal synthesis and crystal structure

International Nuclear Information System (INIS)

Yakubovich, Olga V.; Russian Academy of Science, Moscow; Steele, Ian M.; Kiriukhina, Galina V.; Dimitrova, Olga V.

2015-01-01

The novel phase K 2.5 Cu 5 Cl(PO 4 ) 4 (OH) 0.5 (VO 2 ).H 2 O was prepared by hydrothermal synthesis at 553 K. Its crystal structure was determined using low-temperature (100 K) single-crystal synchrotron diffraction data and refined against F 2 to R = 0.035. The compound crystallizes in the tetragonal space group I4/mmm, with unit-cell parameters a =9.8120(8), c = 19.954(1) Aa, V = 1921.1(2) Aa 3 , and Z = 4. Both symmetrically independent Cu 2+ sites show elongated square-pyramidal coordination. The V 5+ ions reside in strongly distorted five-vertex VO 5 polyhedra with 50% occupancy. The structure is based on a 3D anionic framework built from Cu- and V-centered five-vertex polyhedra and PO 4 tetrahedra. Channels in the [100] and [010] directions accommodate large K atoms and H 2 O molecules. The compound is a new structural representative of the topology shown by the lavendulan group of copper arsenate and phosphate minerals. Their tetragonal or pseudotetragonal crystal structures are characterized by two types of 2D slabs alternating along one axis of their unit cells. One slab, described by the formula [Cu 4 X(TO 4 ) 4 ] 8 (where X = Cl, O and T = As, P), is common to all phases, whereas the slab content of the other set differs among the group members. We suggest interpreting this family of compounds in terms of the modular concept and also consider the synthetic phase Ba(VO)Cu 4 (PO 4 ) 4 as a simplest member of this polysomatic series.

Astronaut Ross Approaches Assembly Concept for Construction of Erectable Space Structure (ACCESS)

Science.gov (United States)

1999-01-01

The crew assigned to the STS-61B mission included Bryan D. O'Conner, pilot; Brewster H. Shaw, commander; Charles D. Walker, payload specialist; mission specialists Jerry L. Ross, Mary L. Cleave, and Sherwood C. Spring; and Rodolpho Neri Vela, payload specialist. Launched aboard the Space Shuttle Atlantis November 28, 1985 at 7:29:00 pm (EST), the STS-61B mission's primary payload included three communications satellites: MORELOS-B (Mexico); AUSSAT-2 (Australia); and SATCOM KU-2 (RCA Americom). Two experiments were conducted to test assembling erectable structures in space: EASE (Experimental Assembly of Structures in Extravehicular Activity), and ACCESS (Assembly Concept for Construction of Erectable Space Structure). In a joint venture between NASA/Langley Research Center in Hampton, Virginia, and the Marshall Space Flight Center (MSFC), EASE and ACCESS were developed and demonstrated at MSFC's Neutral Buoyancy Simulator (NBS). In this STS-61B onboard photo, astronaut Ross, perched on the Manipulator Foot Restraint (MFR) approaches the erected ACCESS. The primary objective of these experiments was to test the structural assembly concepts for suitability as the framework for larger space structures and to identify ways to improve the productivity of space construction.

Synthesis and crystal structure of the quaternary compound AgFe{sub 2}GaTe{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Delgado, Gerzon E., E-mail: gerzon@ula.ve [Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101 (Venezuela, Bolivarian Republic of); Quintero, Eugenio; Tovar, Rafael; Grima-Gallardo, Pedro; Quintero, Miguel [Centro de Estudio de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101 (Venezuela, Bolivarian Republic of)

2014-11-15

Highlights: • New quaternary compound. • Synthesis from solid state reaction. • Crystal structure. • Rietveld refinement. - Abstract: The crystal structure of the quaternary compound AgFe{sub 2}GaTe{sub 4}, belonging to the system I–II{sub 2}–III–VI{sub 4}, was characterized by Rietveld refinement using X-ray powder diffraction data. The powder pattern was composed by 84.5% of the principal phase AgFe{sub 2}GaTe{sub 4} and 15.5% of the secondary phase FeTe. This material crystallizes with stannite structure in the tetragonal space group I-42m (N° 121), Z = 2, unit cell parameters a = 6.3409(2) Å, c = 12.0233(4) Å, V = 483.42(3) Å{sup 3}, and is isostructural with CuFe{sub 2}InSe{sub 4}.

Sparse RNA folding revisited: space-efficient minimum free energy structure prediction.

Science.gov (United States)

Will, Sebastian; Jabbari, Hosna

2016-01-01

RNA secondary structure prediction by energy minimization is the central computational tool for the analysis of structural non-coding RNAs and their interactions. Sparsification has been successfully applied to improve the time efficiency of various structure prediction algorithms while guaranteeing the same result; however, for many such folding problems, space efficiency is of even greater concern, particularly for long RNA sequences. So far, space-efficient sparsified RNA folding with fold reconstruction was solved only for simple base-pair-based pseudo-energy models. Here, we revisit the problem of space-efficient free energy minimization. Whereas the space-efficient minimization of the free energy has been sketched before, the reconstruction of the optimum structure has not even been discussed. We show that this reconstruction is not possible in trivial extension of the method for simple energy models. Then, we present the time- and space-efficient sparsified free energy minimization algorithm SparseMFEFold that guarantees MFE structure prediction. In particular, this novel algorithm provides efficient fold reconstruction based on dynamically garbage-collected trace arrows. The complexity of our algorithm depends on two parameters, the number of candidates Z and the number of trace arrows T; both are bounded by [Formula: see text], but are typically much smaller. The time complexity of RNA folding is reduced from [Formula: see text] to [Formula: see text]; the space complexity, from [Formula: see text] to [Formula: see text]. Our empirical results show more than 80 % space savings over RNAfold [Vienna RNA package] on the long RNAs from the RNA STRAND database (≥2500 bases). The presented technique is intentionally generalizable to complex prediction algorithms; due to their high space demands, algorithms like pseudoknot prediction and RNA-RNA-interaction prediction are expected to profit even stronger than "standard" MFE folding. SparseMFEFold is free

Molecular Dynamic Simulation of Space and Earth-Grown Crystal Structures of Thermostable T1 Lipase Geobacillus zalihae Revealed a Better Structure.

Science.gov (United States)

Ishak, Siti Nor Hasmah; Aris, Sayangku Nor Ariati Mohamad; Halim, Khairul Bariyyah Abd; Ali, Mohd Shukuri Mohamad; Leow, Thean Chor; Kamarudin, Nor Hafizah Ahmad; Masomian, Malihe; Rahman, Raja Noor Zaliha Raja Abd

2017-09-25

Less sedimentation and convection in a microgravity environment has become a well-suited condition for growing high quality protein crystals. Thermostable T1 lipase derived from bacterium Geobacillus zalihae has been crystallized using the counter diffusion method under space and earth conditions. Preliminary study using YASARA molecular modeling structure program for both structures showed differences in number of hydrogen bond, ionic interaction, and conformation. The space-grown crystal structure contains more hydrogen bonds as compared with the earth-grown crystal structure. A molecular dynamics simulation study was used to provide insight on the fluctuations and conformational changes of both T1 lipase structures. The analysis of root mean square deviation (RMSD), radius of gyration, and root mean square fluctuation (RMSF) showed that space-grown structure is more stable than the earth-grown structure. Space-structure also showed more hydrogen bonds and ion interactions compared to the earth-grown structure. Further analysis also revealed that the space-grown structure has long-lived interactions, hence it is considered as the more stable structure. This study provides the conformational dynamics of T1 lipase crystal structure grown in space and earth condition.

Superior Properties of Energetically Stable La2/3Sr1/3MnO3/Tetragonal BiFeO3 Multiferroic Superlattices

KAUST Repository

Feng, Nan; Mi, Wenbo; Wang, Xiaocha; Cheng, Yingchun; Schwingenschlö gl, Udo

2015-01-01

The superlattice of energetically stable La2/3Sr1/3MnO3 and tetragonal BiFeO3 is investigated by means of density functional theory. The superlattice as a whole exhibits a half-metallic character, as is desired for spintronic devices. The interfacial electronic states and exchange coupling are analyzed in details. We demonstrate that the interfacial O atoms play a key role in controlling the coupling. The higher ferroelectricity of tetragonal BiFeO3 and stronger response to the magnetic moment in La2/3Sr1/3MnO3/BiFeO3 superlattice show a strongly enhanced electric control of the magnetism as compared to the rhombohedral one. Therefore, it is particularly practical interest in the magnetoelectric controlled spintronic devices.

Superior Properties of Energetically Stable La2/3Sr1/3MnO3/Tetragonal BiFeO3 Multiferroic Superlattices

KAUST Repository

Feng, Nan

2015-04-30

The superlattice of energetically stable La2/3Sr1/3MnO3 and tetragonal BiFeO3 is investigated by means of density functional theory. The superlattice as a whole exhibits a half-metallic character, as is desired for spintronic devices. The interfacial electronic states and exchange coupling are analyzed in details. We demonstrate that the interfacial O atoms play a key role in controlling the coupling. The higher ferroelectricity of tetragonal BiFeO3 and stronger response to the magnetic moment in La2/3Sr1/3MnO3/BiFeO3 superlattice show a strongly enhanced electric control of the magnetism as compared to the rhombohedral one. Therefore, it is particularly practical interest in the magnetoelectric controlled spintronic devices.

Some consequences of a non-commutative space-time structure

International Nuclear Information System (INIS)

Vilela Mendes, R.

2005-01-01

The existence of a fundamental length (or fundamental time) has been conjectured in many contexts. Here we discuss some consequences of a fundamental constant of this type, which emerges as a consequence of deformation-stability considerations leading to a non-commutative space-time structure. This mathematically well defined structure is sufficiently constrained to allow for unambiguous experimental predictions. In particular we discuss the phase-space volume modifications and their relevance for the calculation of the Greisen-Zatsepin-Kuz'min sphere. The (small) corrections to the spectrum of the Coulomb problem are also computed. (orig.)

Notes on qubit phase space and discrete symplectic structures

International Nuclear Information System (INIS)

Livine, Etera R

2010-01-01

We start from Wootter's construction of discrete phase spaces and Wigner functions for qubits and more generally for finite-dimensional Hilbert spaces. We look at this framework from a non-commutative space perspective and we focus on the Moyal product and the differential calculus on these discrete phase spaces. In particular, the qubit phase space provides the simplest example of a four-point non-commutative phase space. We give an explicit expression of the Moyal bracket as a differential operator. We then compare the quantum dynamics encoded by the Moyal bracket to the classical dynamics: we show that the classical Poisson bracket does not satisfy the Jacobi identity thus leaving the Moyal bracket as the only consistent symplectic structure. We finally generalize our analysis to Hilbert spaces of prime dimensions d and their associated d x d phase spaces.

Deformation bands in ceria-stabilized tetragonal zirconia/alumina. 2: Stress-induced aging at room temperature

International Nuclear Information System (INIS)

Sergo, V.; Clarke, D.R.

1995-01-01

A stress-induced aging phenomenon is observed to occur at room temperature in deformation bands introduced into a 8.5 mol% ceria-stabilized tetragonal zirconia/alumina (Ce-TZP/Al 2 O 3 ) composite by flexural loading. The aging occurs with time after unloading and in laboratory air. Over a period of 100 days, the concentration of monoclinic zirconia within a deformation band increases and, in addition, the wedge-shaped deformation band grows with time. Accompanying these two changes are an increase in the tensile stress in the remaining tetragonal zirconia within the deformation band and a consequential increase in the overall compressive stress within the band. The average value of the monoclinic concentration within the deformation band is found to increase parabolically with time, suggesting the mechanism responsible for the observed aging is diffusion limited. Away from the deformation bands, no aging is observed to occur, suggesting aging is stress dependent. Although a water-vapor-mediated mechanism cannot be ruled out, it is proposed that the observed aging is in fact due to a tensile stress assisted chemical reduction of Ce 4+ to Ce 3+ whose rate is controlled by the indiffusion of oxygen vacancies driven by the tensile stress gradient. It is further proposed that the deformation band grows with time the region ahead of the band is under tension a subject to an enhanced rate of reduction

Crystal structure and magnetic properties of LaCa0.143 (4O0.857 (4F0.143 (4Bi0.857 (4S2

Directory of Open Access Journals (Sweden)

Rongtie Huang

2016-06-01

Full Text Available The synthesis, structure, and magnetic properties of lithium dibarium calcium oxide fluoride disulfide are reported. LaCa0.143 (4O0.857 (4F0.143 (4Bi0.857 (4S2 crystallizes in the tetragonal space group P4/nmm. The structure exhibits disorder of the Ca2+ and Bi3+ cations, and the O2− and F− anions. The structure is composed of a stacking of [(O,F2La2] layers and double [(Bi,CaS2] layers. Magnetic property measurements indicate a very small magnetization at 300 K and the existence of weak ferromagnetism at 2 K.

Effect of grain size on structural and dielectric properties of barium titanate piezoceramics synthesized by high energy ball milling

Science.gov (United States)

Verma, Narendra Kumar; Patel, Sandeep Kumar Singh; Kumar, Dinesh; Singh, Chandra Bhal; Singh, Akhilesh Kumar

2018-05-01

We have investigated the effect of sintering temperature on the densification behaviour, grain size, structural and dielectric properties of BaTiO3 ceramics, prepared by high energy ball milling method. The Powder x-ray diffraction reveals the tetragonal structure with space group P4mm for all the samples. The samples were sintered at four different temperatures, (T = 900°C, 1000°C, 1100°C, 1200°C and 1300°C). Density increased with increasing sintering temperature, reaching up to 97% at 1300°C. A grain growth was observed with increasing sintering temperature. Impedance analyses of the sintered samples at various temperatures were performed. Increase in dielectric constant and Curie temperature is observed with increasing sintering temperature.

Assembly of Space CFRP Structures with Racing Sailing Boats Technology

Science.gov (United States)

Nieto, Jose; Yuste, Laura; Pipo, Alvaro; Santarsiero, Pablo; Bureo, Rafael

2014-06-01

Carbon Fiber Reinforced Plastic (CFRP) is commonly used in space applications to get structures with good mechanical performances and a reduced mass. Most of larger parts of spatial structures are already made of CFRP but the achieved weight saving may be jeopardized by the use of metallic brackets as joining elements. This paper describes the work carried out to study and evaluate ways of reducing weight and costs of the joints between structural elements commonly used in space applications.The main objective of this project is to adapt design solutions coming from the racing sailing boats technology to space applications: the use of out-of autoclave (OoA) cured CFRP joints. In addition to that other CFRP solution common in space business, 3D- RTM Bracket, has been evaluated.This development studies the manufacturing and assembly feasibility making use of these CFRP technologies.This study also compares traditional metallic solutions with innovative CFRP ones in terms of mechanical performances at elementary level. Weight and cost of presented solutions are also compared.

Electric field-induced phase transitions and composition-driven nanodomains in rhombohedral-tetragonal potassium-sodium niobate-based ceramics

KAUST Repository

Lv, Xiang

2017-08-07

The mechanisms behind the high piezoelectricity of (K,Na)NbO3-based lead-free ceramics were investigated, including electric field-induced phase transitions and composition-driven nanodomains. The construction of a rhombohedral-tetragonal (R-T) phase boundary, confirmed using several advanced techniques, allowed a large piezoelectric constant (d33) of 450 ± 5 pC/N to be obtained in (1-x)K0.4Na0.6Nb0.945Sb0.055O3-xBi0.5Na0.5(Hf1-ySny)O3 (0 ≤ x ≤ 0.06 and 0 ≤ y ≤ 0.5) ceramics possessing an ultralow ΔUT-R of 7.4 meV. More importantly, the existence of an intermediate phase, i.e., the electric-induced phase (EIP), bridging the rhombohedral R [Ps//(111)] and tetragonal T [Ps//(001)] phases during the polarization rotation was demonstrated. Striped nanodomains (∼40 nm) that easily responded to external stimulation were also observed in the ceramics with an R-T phase. Thus, the enhanced piezoelectric properties originated from EIP and the striped nanodomains.

The role of defensible space for residential structure protection during wildfires

Science.gov (United States)

Syphard, Alexandra D.; Brennan, Teresa J.; Keeley, Jon E.

2014-01-01

With the potential for worsening fire conditions, discussion is escalating over how to best reduce effects on urban communities. A widely supported strategy is the creation of defensible space immediately surrounding homes and other structures. Although state and local governments publish specific guidelines and requirements, there is little empirical evidence to suggest how much vegetation modification is needed to provide significant benefits. We analysed the role of defensible space by mapping and measuring a suite of variables on modern pre-fire aerial photography for 1000 destroyed and 1000 surviving structures for all fires where homes burned from 2001 to 2010 in San Diego County, CA, USA. Structures were more likely to survive a fire with defensible space immediately adjacent to them. The most effective treatment distance varied between 5 and 20 m (16–58 ft) from the structure, but distances larger than 30 m (100 ft) did not provide additional protection, even for structures located on steep slopes. The most effective actions were reducing woody cover up to 40% immediately adjacent to structures and ensuring that vegetation does not overhang or touch the structure. Multiple-regression models showed landscape-scale factors, including low housing density and distances to major roads, were more important in explaining structure destruction. The best long-term solution will involve a suite of prevention measures that include defensible space as well as building design approach, community education and proactive land use planning that limits exposure to fire.

Stimulated emission (4F3/2 → 4I11/2 channel) with LD and Xe-flashlamp pumping of tetragonal, incommensurately modulated Ca2MgSi2O7:Nd3+(Na+) – a new disordered laser crystal

International Nuclear Information System (INIS)

Kaminskii, A A; Nakao, H; Ueda, K; Shirakawa, A; Bohatý, L; Becker, P; Liebertz, J; Kleinschrodt, R

2010-01-01

Non-centrosymmetric tetragonal crystal Ca 2 MgSi 2 O 7 :Nd 3+ (Na + ) with incommensurately modulated melilite-type structure is presented as a new laser crystal. By LD and Xe-flashlamp pumping its CW and free-running pulsed stimulated emission of the 4 F 3/2 → 4 I 11/2 generation channel of Nd 3+ lasant ions was excited

Optical properties of body-centered tetragonal C4: Insights from many-body perturbation and time-dependent density functional theories

Science.gov (United States)

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2018-04-01

We study the electronic structure and optical properties of a body-centered tetragonal phase of carbon (bct-C4) within the framework of time-dependent density functional theory and Bethe-Salpeter equation. The results indicate that the optical properties of bct-C4 are strongly affected by the electron-hole interaction. It is demonstrated that the long-range corrected exchange-correlation kernels could fairly reproduce the Bethe-Salpeter equation results. The effective carrier number reveals that at energies above 30 eV, the excitonic effects are not dominant any more and that the optical transitions originate mainly from electronic excitations. The emerged peaks in the calculated electron energy loss spectra are discussed in terms of plasmon excitations and interband transitions. The results of the research indicate that bct-C4 is an indirect wide-band-gap semiconductor, which is transparent in the visible region and opaque in the ultraviolet spectral range.

Comparison of Requirements for Composite Structures for Aircraft and Space Applications

Science.gov (United States)

Raju, Ivatury S.; Elliot, Kenny B.; Hampton, Roy W.; Knight, Norman F., Jr.; Aggarwal, Pravin; Engelstad, Stephen P.; Chang, James B.

2010-01-01

In this report, the aircraft and space vehicle requirements for composite structures are compared. It is a valuable exercise to study composite structural design approaches used in the airframe industry and to adopt methodology that is applicable for space vehicles. The missions, environments, analysis methods, analysis validation approaches, testing programs, build quantities, inspection, and maintenance procedures used by the airframe industry, in general, are not transferable to spaceflight hardware. Therefore, while the application of composite design approaches from aircraft and other industries is appealing, many aspects cannot be directly utilized. Nevertheless, experiences and research for composite aircraft structures may be of use in unexpected arenas as space exploration technology develops, and so continued technology exchanges are encouraged.

Controllable Photovoltaic Effect of Microarray Derived from Epitaxial Tetragonal BiFeO3 Films.

Science.gov (United States)

Lu, Zengxing; Li, Peilian; Wan, Jian-Guo; Huang, Zhifeng; Tian, Guo; Pan, Danfeng; Fan, Zhen; Gao, Xingsen; Liu, Jun-Ming

2017-08-16

Recently, the ferroelectric photovoltaic (FePV) effect has attracted great interest due to its potential in developing optoelectronic devices such as solar cell and electric-optical sensors. It is important for actual applications to realize a controllable photovoltaic process in ferroelectric-based materials. In this work, we prepared well-ordered microarrays based on epitaxially tetragonal BiFeO 3 (T-BFO) films by the pulsed laser deposition technique. The polarization-dependent photocurrent image was directly observed by a conductive atomic force microscope under ultraviolet illumination. By choosing a suitable buffer electrode layer and controlling the ferroelectric polarization in the T-BFO layer, we realized the manipulation of the photovoltaic process. Moreover, based on the analysis of the band structure, we revealed the mechanism of manipulating the photovoltaic process and attributed it to the competition between two key factors, i.e., the internal electric field caused by energy band alignments at interfaces and the depolarization field induced by the ferroelectric polarization in T-BFO. This work is very meaningful for deeply understanding the photovoltaic process of BiFeO 3 -based devices at the microscale and provides us a feasible avenue for developing data storage or logic switching microdevices based on the FePV effect.

ZrO2TETRAGONAL OBTENIDO POR EL MÉTODO DE PRECIPITACIÓN CONTROLADA

OpenAIRE

CAMPO CEBALLOS, DIEGO A.; RODRIGUEZ PÁEZ, JORGE E.

2011-01-01

En este trabajo se utilizó el método de precipitación controlada para sintetizar ZrO2 tetragonal estabilizado con óxido de calcio, CaO. Los sólidos obtenidos se caracterizaron utilizando análisis térmico diferencial y gravimétrico (ATD/TG), Espectroscopia Infrarroja con transformada rápida de Fourier (FT-IR), Difracción de Rayos X (DRX), y microscopia electrónica de transmisión (MET). Los resultados indican que al tratar el polvo cerámico a una temperatura de 600 ºC se obtiene ZrO2 con fase c...

Magnetic ordering induced giant optical property change in tetragonal BiFeO3

Science.gov (United States)

Tong, Wen-Yi; Ding, Hang-Chen; Gong, Shi Jing; Wan, Xiangang; Duan, Chun-Gang

2015-12-01

Magnetic ordering could have significant influence on band structures, spin-dependent transport, and other important properties of materials. Its measurement, especially for the case of antiferromagnetic (AFM) ordering, however, is generally difficult to be achieved. Here we demonstrate the feasibility of magnetic ordering detection using a noncontact and nondestructive optical method. Taking the tetragonal BiFeO3 (BFO) as an example and combining density functional theory calculations with tight-binding models, we find that when BFO changes from C1-type to G-type AFM phase, the top of valance band shifts from the Z point to Γ point, which makes the original direct band gap become indirect. This can be explained by Slater-Koster parameters using the Harrison approach. The impact of magnetic ordering on band dispersion dramatically changes the optical properties. For the linear ones, the energy shift of the optical band gap could be as large as 0.4 eV. As for the nonlinear ones, the change is even larger. The second-harmonic generation coefficient d33 of G-AFM becomes more than 13 times smaller than that of C1-AFM case. Finally, we propose a practical way to distinguish the two AFM phases of BFO using the optical method, which is of great importance in next-generation information storage technologies.

Modelling of Structural Loads in Drag Augmented Space Debris Removal Concepts

DEFF Research Database (Denmark)

Kristensen, Anders Schmidt; Nikolajsen, Jan Ánike; Lauridsen, Peter Riddersholm

2017-01-01

A Self-deployable Deorbiting Space Structure (SDSS) is used for drag augmented space debris removal. A highly flexible frame allows for a folding of the structure by bifurcation. This research models the structural loads during the deployment and unfolding of the drag sail in Low Earth Orbit (LEO......). The Spacecraft travels with 7.8 km/s at deployment. As the drag sail unfolds instantaneously the structure must withstand the loads from the unfolding and the drag. Thermal loads are included in the FEA as the temperature varies from -80°C to +80°C during deorbit. The results are used to verify the structural...

Density perturbations due to the inhomogeneous discrete spatial structure of space-time

International Nuclear Information System (INIS)

Wolf, C.

1998-01-01

For the case that space-time permits an inhomogeneous discrete spatial structure due to varying gravitational fields or a foam-like structure of space-time, it is demonstrated that thermodynamic reasoning implies that matter-density perturbations will arise in the early universe

Biaxial stress driven tetragonal symmetry breaking and high-temperature ferromagnetic semiconductor from half-metallic CrO2

Science.gov (United States)

Xiao, Xiang-Bo; Liu, Bang-Gui

2018-03-01

It is highly desirable to combine the full spin polarization of carriers with modern semiconductor technology for spintronic applications. For this purpose, one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors with high Curie temperatures. Rutile CrO2 is a half-metallic spintronic material with Curie temperature 394 K and can have nearly full spin polarization at room temperature. Here, we find through first-principles investigation that when a biaxial compressive stress is applied on rutile CrO2, the density of states at the Fermi level decreases with the in-plane compressive strain, there is a structural phase transition to an orthorhombic phase at the strain of -5.6 % , and then appears an electronic phase transition to a semiconductor phase at -6.1 % . Further analysis shows that this structural transition, accompanying the tetragonal symmetry breaking, is induced by the stress-driven distortion and rotation of the oxygen octahedron of Cr, and the half-metal-semiconductor transition originates from the enhancement of the crystal field splitting due to the structural change. Importantly, our systematic total-energy comparison indicates the ferromagnetic Curie temperature remains almost independent of the strain, near 400 K. This biaxial stress can be realized by applying biaxial pressure or growing the CrO2 epitaxially on appropriate substrates. These results should be useful for realizing full (100%) spin polarization of controllable carriers as one uses in modern semiconductor technology.

Structures that Include a Semi-Outdoor Space

DEFF Research Database (Denmark)

Papachristou, C.; Foteinaki, Kyriaki; Kazanci, Ongun Berk

2016-01-01

The thermal environment of buildings with a second "skin" and semi-outdoor space is examined in the present study. A literature review was conducted on similar structures and only a few studies were found focusing on the thermal environment. Two different building case studies were chosen with di...

Alternative structures and bi-Hamiltonian systems on a Hilbert space

International Nuclear Information System (INIS)

Marmo, G; Scolarici, G; Simoni, A; Ventriglia, F

2005-01-01

We discuss transformations generated by dynamical quantum systems which are bi-unitary, i.e. unitary with respect to a pair of Hermitian structures on an infinite-dimensional complex Hilbert space. We introduce the notion of Hermitian structures in generic relative position. We provide a few necessary and sufficient conditions for two Hermitian structures to be in generic relative position to better illustrate the relevance of this notion. The group of bi-unitary transformations is considered in both the generic and the non-generic case. Finally, we generalize the analysis to real Hilbert spaces and extend to infinite dimensions results already available in the framework of finite-dimensional linear bi-Hamiltonian systems

Thermal synthesis of oxide molecular sieve and Mn (K-OMS-2) from K-birnessite obtained from Sol-gel method

International Nuclear Information System (INIS)

Rezende, D.S.; Figueira, B.A.M.; Moraes, M.C. de; Silva, L.N. da; Mercury, J.M.R.; Figueiredo, G.P. de

2016-01-01

This study presents the thermal synthesis of molecular sieve with K-OMS2 structure from K-birnessite tunneling process, one Mn oxide with structure in layer. According X-Ray diffraction data it was possible to monitoring the conversion of the layered structure around 550 deg C for (K-OMS-2) tunnel with tetragonal system and I2/m space group. The FTIR main spectrum bands of K-OMS-2 was observed in 700, 525 e 470 cm-1 region and are related to elongation Mn 3+ -O e Mn 4+ -O in the tunnel structure. The product morphology identified by Scanning Electron Microscopy it was verified as pseudo tetragonal, reflecting externally the crystallographic system of cryptomelane structure. The results reveal one simple route for the Mn oxide molecular sieve with K-OMS-2 structure

A microporous potassium vanadyl phosphate analogue of mahnertite. Hydrothermal synthesis and crystal structure

Energy Technology Data Exchange (ETDEWEB)

Yakubovich, Olga V. [M.V. Lomonosov Moscow State Univ. (Russian Federation). Dept. of Crystallography; Russian Academy of Science, Moscow (Russian Federation). Inst. of Geology of Deposits, Petrography, Mineralogy and Geochemistry; Steele, Ian M. [Notre Dame Univ., IN (United States). Notre Dame Integrated Imaging Facility; Kiriukhina, Galina V.; Dimitrova, Olga V. [M.V. Lomonosov Moscow State Univ. (Russian Federation). Dept. of Crystallography

2015-09-01

The novel phase K{sub 2.5}Cu{sub 5}Cl(PO{sub 4}){sub 4}(OH){sub 0.5}(VO{sub 2}).H{sub 2}O was prepared by hydrothermal synthesis at 553 K. Its crystal structure was determined using low-temperature (100 K) single-crystal synchrotron diffraction data and refined against F{sup 2} to R = 0.035. The compound crystallizes in the tetragonal space group I4/mmm, with unit-cell parameters a =9.8120(8), c = 19.954(1) Aa, V = 1921.1(2) Aa{sup 3}, and Z = 4. Both symmetrically independent Cu{sup 2+} sites show elongated square-pyramidal coordination. The V{sup 5+} ions reside in strongly distorted five-vertex VO{sub 5} polyhedra with 50% occupancy. The structure is based on a 3D anionic framework built from Cu- and V-centered five-vertex polyhedra and PO{sub 4} tetrahedra. Channels in the [100] and [010] directions accommodate large K atoms and H{sub 2}O molecules. The compound is a new structural representative of the topology shown by the lavendulan group of copper arsenate and phosphate minerals. Their tetragonal or pseudotetragonal crystal structures are characterized by two types of 2D slabs alternating along one axis of their unit cells. One slab, described by the formula [Cu{sub 4}X(TO{sub 4}){sub 4}]{sub 8} (where X = Cl, O and T = As, P), is common to all phases, whereas the slab content of the other set differs among the group members. We suggest interpreting this family of compounds in terms of the modular concept and also consider the synthetic phase Ba(VO)Cu{sub 4}(PO{sub 4}){sub 4} as a simplest member of this polysomatic series.

Structure of Hilbert space operators

CERN Document Server

Jiang, Chunlan

2006-01-01

This book exposes the internal structure of non-self-adjoint operators acting on complex separable infinite dimensional Hilbert space, by analyzing and studying the commutant of operators. A unique presentation of the theorem of Cowen-Douglas operators is given. The authors take the strongly irreducible operator as a basic model, and find complete similarity invariants of Cowen-Douglas operators by using K -theory, complex geometry and operator algebra tools. Sample Chapter(s). Chapter 1: Background (153 KB). Contents: Jordan Standard Theorem and K 0 -Group; Approximate Jordan Theorem of Opera

Lagrangian space consistency relation for large scale structure

International Nuclear Information System (INIS)

Horn, Bart; Hui, Lam; Xiao, Xiao

2015-01-01

Consistency relations, which relate the squeezed limit of an (N+1)-point correlation function to an N-point function, are non-perturbative symmetry statements that hold even if the associated high momentum modes are deep in the nonlinear regime and astrophysically complex. Recently, Kehagias and Riotto and Peloso and Pietroni discovered a consistency relation applicable to large scale structure. We show that this can be recast into a simple physical statement in Lagrangian space: that the squeezed correlation function (suitably normalized) vanishes. This holds regardless of whether the correlation observables are at the same time or not, and regardless of whether multiple-streaming is present. The simplicity of this statement suggests that an analytic understanding of large scale structure in the nonlinear regime may be particularly promising in Lagrangian space

Structural, dielectric and magnetic studies of magnetoelectric trirutile Fe{sub 2}TeO{sub 6}

Energy Technology Data Exchange (ETDEWEB)

Kaushik, S. D., E-mail: sdkaushik@csr.res.in [UGC-DAE-Consortium for Scientific Research Mumbai Centre, R-5 Shed, BARC, Mumbai-400085 (India); Sahu, B.; Mohapatra, S. R.; Singh, A. K. [Department of Physics and Astronomy, National Institute of Technology, Rourkela-769008, Odisha (India)

2016-05-23

We have investigated structural, magnetic and dielectric properties of Fe{sub 2}TeO{sub 6} which is a magnetoelectric antiferromagnet with the trirutile lattice. Rietveld analysis of room temperature X-ray diffraction data shows the phase purity of the sample with tetragonal trirutile structure (space group P4{sub 2}/mnm). The DC susceptibility measurement performed on polycrystalline powders exhibits antiferromagnetic ordering below transition temperature ~ 210K. The employment of Curie-Weiss law to inverse magnetic susceptibility only in the temperature range 350-260 K indicates the magnetic ordering starts developing before the transition temperature. The temperature dependent dielectric measurements show an intrinsic behavior of dielectric constant below 150 K while a continuous increase in dielectric constant with temperature above 150 K may be attributed to a small increase in electrical conduction, known commonly in the literatures.

Synthesis, structure and optical properties of two isotypic crystals, Na3MO4Cl (M=W, Mo)

International Nuclear Information System (INIS)

Han, Shujuan; Bai, Chunyan; Zhang, Bingbing; Yang, Zhihua; Pan, Shilie

2016-01-01

Two isotypic compounds, Na 3 MO 4 Cl (M = W, Mo) have been obtained from the high temperature solution, and their structures were determined by single-crystal X-ray diffraction. Both of them crystallize in the space group P4/nmm of tetragonal system with the unit cells: a=7.5181(15), c=5.360(2) for Na 3 WO 4 Cl and a=7.4942(12), c=5.3409(18) for Na 3 MoO 4 Cl. The structure exhibits a 3D network built up by the ClNa 6 groups, and the MO 4 groups reside in the tunnels of the 3D network. The structural similarities and differences between Na 3 MO 4 Cl (M=W, Mo) and Sr 3 MO 4 F (M=Al, Ga) have been discussed. Meanwhile, detailed structure comparison analyses between Na 3 MO 4 Cl (M=W, Mo) and Na 3 MO 4 F (M=W, Mo) indicate that the different connection modes of ClNa 6 and FNa 6 make Na 3 MO 4 Cl and Na 3 MO 4 F crystallize in different structures. The IR spectra were used to verify the validity of the structure. The diffuse reflectance spectra show that the UV absorption edges are about 249 nm (4.99 eV) and 265 nm (4.69 eV) for Na 3 WO 4 Cl and Na 3 MoO 4 Cl, respectively. In addition, the first-principles theoretical studies are also carried out to aid the understanding of electronic structures and linear optical properties. - Graphical abstract: Two isotypic compounds, Na 3 MO 4 Cl (M=W, Mo) have been obtained from the high temperature solution. Both of them crystallize in the space group P4/nmm of tetragonal system. The structure exhibits a 3D network built up by the ClNa 6 groups, and the MO 4 groups reside in the tunnels of the 3D network. - Highlights: • Structure and properties of Na 3 MO 4 Cl (M=W, Mo) are reported for the first time. • They show a 3D network built by ClNa 6 , and WO 4 lies in the tunnels of the network. • IR spectra were used to verify the validity of the structure. • Band structures and density of states have been calculated.

Microstructural evolution and stability of tetragonal precipitates in Y2O3 partially-stabilized ZrO2 single crystals

International Nuclear Information System (INIS)

Martinez-Fernandez, J.; Jimenez-Melendo, M.; Dominguez-Rodriguez, A.

1995-01-01

The microstructure and morphology of tetragonal precipitates (t-ZrO 2 ) in yttria partially-stabilized zirconia single crystals containing various amounts of Y 2 O 3 (3, 4, 4.7 and 5.8 mol%) have been studied as a function of aging time at 1,600 C in air. The precipitate size and volume fraction of t-ZrO 2 phase were determined using transmission electron microscopy. The evolution of the precipitate volume fraction with aging time indicated that the precipitation reaction was completed after 24 h of annealing, in agreement with the values of the Y 2 O 3 composition in the matrix measured by analytical electron microscopy. Further aging coarsened the precipitates which joined together forming fiber-like particles of several micrometers in length and remaining untransformed despite their large size. The stability of the t-ZrO 2 precipitates against the tetragonal to monoclinic transformation in the ZrO 2 -Y 2 O 3 system seems to be related to interactions between precipitates due to coherency stresses rather than with their morphological characteristics

Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space.

Science.gov (United States)

Miyao, Tomoyuki; Funatsu, Kimito

2017-08-01

When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. In order to consider the existence of chemical structures located in a specific region in the chemical space, we propose to search them inside training data domains (TDDs), which are dense areas of a training dataset in the chemical space. We investigated TDDs' features using diverse and local datasets, assuming that GDB11 is the chemical universe. These two analyses showed that considering TDDs gives higher chance of finding chemical structures than a random search-based method, and that novel chemical structures actually exist inside TDDs. In addition to those findings, we tested the hypothesis that chemical structures were distributed on the limited areas of chemical space. This hypothesis was confirmed by the fact that distances among chemical structures in several descriptor spaces were much shorter than those among randomly generated coordinates in the training data range. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Preparation and crystal structure of SrCu/sub 2/Sb/sub 2/ and SrZnBi/sub 2/

Energy Technology Data Exchange (ETDEWEB)

Cordier, G; Eisenmann, B; Schaefer, H [Technische Hochschule Darmstadt (Germany, F.R.). Fachbereich Anorganische Chemie und Kernchemie

1976-10-01

SrCu/sub 2/Sb/sub 2/ and SrZnBi/sub 2/ have been prepared and analytically and structurally characterized. SrCu/sub 2/Sb/sub 2/ crystallizes tetragonal in the CaBe/sub 2/Ge/sub 2/ structure type. SrZnBi/sub 2/ has its own structure type. In both structures the transition metal atoms form with the semimetal atoms tetragonal pyramids, which are connected by common edges of the basis to twodimensional sheets. These sheets are separated in the case of SrCu/sub 2/Sb/sub 2/ by single sheets of strontium atoms, in the case of SrZnBi/sub 2/ by double sheets of strontium atoms in which fourfold nets of Bi atoms are located.

Structural Continuum Modeling of Space Shuttle External Tank Foam Insulation

Science.gov (United States)

Steeve, Brian; Ayala, Sam; Purlee, T. Eric; Shaw, Phillip

2006-01-01

This document is a viewgraph presentation reporting on work in modeling the foam insulation of the Space Shuttle External Tank. An analytical understanding of foam mechanics is required to design against structural failure. The Space Shuttle External Tank is covered primarily with closed cell foam to: Prevent ice, Protect structure from ascent aerodynamic and engine plume heating, and Delay break-up during re-entry. It is important that the foam does not shed unacceptable debris during ascent environment. Therefore a modeling of the foam insulation was undertaken.

Electronic structure and high pressure phase transition in LaSb and CeSb

International Nuclear Information System (INIS)

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

1992-09-01

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

La5Zn2Sn

Directory of Open Access Journals (Sweden)

Igor Oshchapovsky

2011-11-01

Full Text Available A single crystal of pentalanthanum dizinc stannide, La5Zn2Sn, was obtained from the elements in a resistance furnace. It belongs to the Mo5SiB2 structure type, which is a ternary ordered variant of the Cr5B3 structure type. The space is filled by bicapped tetragonal antiprisms from lanthanum atoms around tin atoms sharing their vertices. Zinc atoms fill voids between these bicapped tetragonal antiprisms. All four atoms in the asymmetric unit reside on special positions with the following site symmetries: La1 (..m; La2 (4/m..; Zn (m.2m; Sn (422.

Nanotube structures, methods of making nanotube structures, and methods of accessing intracellular space

Science.gov (United States)

VanDersarl, Jules J.; Xu, Alexander M.; Melosh, Nicholas A.; Tayebi, Noureddine

2016-02-23

In accordance with the purpose(s) of the present disclosure, as embodied and broadly described herein, embodiments of the present disclosure, in one aspect, relate to methods of making a structure including nanotubes, a structure including nanotubes, methods of delivering a fluid to a cell, methods of removing a fluid to a cell, methods of accessing intracellular space, and the like.

Alumina reinforced tetragonal zirconia (TZP) composites. Final technical report, July 1, 1993--December 31, 1996

International Nuclear Information System (INIS)

Shetty, D.K.

1997-01-01

This final technical report summarizes the significant research results obtained during the period July 1, 1993 through December 31, 1996 in the DOE-supported research project entitled, open-quotes Alumina Reinforced Tetragonal Zirconia (TZP) Compositesclose quotes. The objective of the research was to develop high-strength and high-toughness ceramic composites by combining mechanisms of platelet, whisker or fiber reinforcement with transformation toughening. The approach used included reinforcement of Celia- or yttria-partially-stabilized zirconia (Ce-TZP or Y-TZP) with particulates, platelets, or continuous filaments of alumina

The Structural Phase Transition in Solid DCN

DEFF Research Database (Denmark)

Dietrich, O. W.; Mackenzie, Gordon A.; Pawley, G. S.

1975-01-01

Neutron scattering measurements on deuterated hydrogen cyanide have shown that the structural phase change from a tetragonal to an orthorhombic form at 160K is a first-order transition. A transverse acoustic phonon mode, which has the symmetry of the phase change, was observed at very low energies...

Modeling and control of flexible space structures

Science.gov (United States)

Wie, B.; Bryson, A. E., Jr.

1981-01-01

The effects of actuator and sensor locations on transfer function zeros are investigated, using uniform bars and beams as generic models of flexible space structures. It is shown how finite element codes may be used directly to calculate transfer function zeros. The impulse response predicted by finite-dimensional models is compared with the exact impulse response predicted by the infinite dimensional models. It is shown that some flexible structures behave as if there were a direct transmission between actuator and sensor (equal numbers of zeros and poles in the transfer function). Finally, natural damping models for a vibrating beam are investigated since natural damping has a strong influence on the appropriate active control logic for a flexible structure.

Structural, magnetic and electric behavior of the new Ba2TiMoO6 material

International Nuclear Information System (INIS)

Alarcon-Suesca, C.E.; Opel, M.; TellezLandínez Téllez, D.A.; Roa-Rojas, J.

2012-01-01

We report synthesis and characterization of the structural, morphologic and ferroelectric behavior of the complex perovskite Ba 2 TiMoO 6 . Samples of Ba 2 TiMoO 6 were synthesized through standard solid state reaction methods. Crystalline structure was studied by means of X-ray diffraction experiments and Rietveld-like analysis. Results reveal that material crystallizes in a tetragonal structure, space group P4/mnm (no. 123), with cell parameters a=3.8557 Å and c=11.8678 Å. The tolerance factor of perovskite was determined to be 1.04. Surface morphology was examined using Scanning Electron Microscopy, which shows the micrometric granular character of samples with 1.0-5.0 μm mean grain size. Ferroelectric response of material was established from curves of polarization as a function of applied electric field. Our results reveal that Ba 2 TiMoO 6 double perovskite evidences a ferroelectric hysteretic behavior at ambient temperature and paramagnetic ordering. © 2011 Elsevier Science. All rights reserved.

Associated quantum vector bundles and symplectic structure on a quantum space

International Nuclear Information System (INIS)

Coquereaux, R.; Garcia, A.O.; Trinchero, R.

2000-01-01

We define a quantum generalization of the algebra of functions over an associated vector bundle of a principal bundle. Here the role of a quantum principal bundle is played by a Hopf-Galois extension. Smash products of an algebra times a Hopf algebra H are particular instances of these extensions, and in these cases we are able to define a differential calculus over their associated vector bundles without requiring the use of a (bicovariant) differential structure over H. Moreover, if H is coquasitriangular, it coacts naturally on the associated bundle, and the differential structure is covariant. We apply this construction to the case of the finite quotient of the SL q (2) function Hopf algebra at a root of unity (q 3 = 1) as the structure group, and a reduced 2-dimensional quantum plane as both the 'base manifold' and fibre, getting an algebra which generalizes the notion of classical phase space for this quantum space. We also build explicitly a differential complex for this phase space algebra, and find that levels 0 and 2 support a (co)representation of the quantum symplectic group. On this phase space we define vector fields, and with the help of the Sp q structure we introduce a symplectic form relating 1-forms to vector fields. This leads naturally to the introduction of Poisson brackets, a necessary step to do 'classical' mechanics on a quantum space, the quantum plane. (author)

Conflict between object structural and functional affordances in peripersonal space.

Science.gov (United States)

Kalénine, Solène; Wamain, Yannick; Decroix, Jérémy; Coello, Yann

2016-10-01

Recent studies indicate that competition between conflicting action representations slows down planning of object-directed actions. The present study aims to assess whether similar conflict effects exist during manipulable object perception. Twenty-six young adults performed reach-to-grasp and semantic judgements on conflictual objects (with competing structural and functional gestures) and non-conflictual objects (with similar structural and functional gestures) presented at difference distances in a 3D virtual environment. Results highlight a space-dependent conflict between structural and functional affordances. Perceptual judgments on conflictual objects were slower that perceptual judgments on non-conflictual objects, but only when objects were presented within reach. Findings demonstrate that competition between structural and functional affordances during object perception induces a processing cost, and further show that object position in space can bias affordance competition. Copyright © 2016 Elsevier B.V. All rights reserved.

Residual stress relief due to fatigue in tetragonal lead zirconate titanate ceramics

International Nuclear Information System (INIS)

Hall, D. A.; Mori, T.; Comyn, T. P.; Ringgaard, E.; Wright, J. P.

2013-01-01

High energy synchrotron XRD was employed to determine the lattice strain ε{111}and diffraction peak intensity ratio R{200}in tetragonal PZT ceramics, both in the virgin poled state and after a bipolar fatigue experiment. It was shown that the occurrence of microstructural damage during fatigue was accompanied by a reduction in the gradient of the ε{111}–cos 2 ψ plot, indicating a reduction in the level of residual stress due to poling. In contrast, the fraction of oriented 90° ferroelectric domains, quantified in terms of R{200}, was not affected significantly by fatigue. The change in residual stress due to fatigue is interpreted in terms of a change in the average elastic stiffness of the polycrystalline matrix due to the presence of inter-granular microcracks

Residual stress relief due to fatigue in tetragonal lead zirconate titanate ceramics

Science.gov (United States)

Hall, D. A.; Mori, T.; Comyn, T. P.; Ringgaard, E.; Wright, J. P.

2013-07-01

High energy synchrotron XRD was employed to determine the lattice strain ɛ{111} and diffraction peak intensity ratio R{200} in tetragonal PZT ceramics, both in the virgin poled state and after a bipolar fatigue experiment. It was shown that the occurrence of microstructural damage during fatigue was accompanied by a reduction in the gradient of the ɛ{111}-cos2 ψ plot, indicating a reduction in the level of residual stress due to poling. In contrast, the fraction of oriented 90° ferroelectric domains, quantified in terms of R{200}, was not affected significantly by fatigue. The change in residual stress due to fatigue is interpreted in terms of a change in the average elastic stiffness of the polycrystalline matrix due to the presence of inter-granular microcracks.

Structural phase transition and magnetic properties of double perovskites Ba2CaMO6 (M=W, Re, Os)

International Nuclear Information System (INIS)

Yamamura, Kazuhiro; Wakeshima, Makoto; Hinatsu, Yukio

2006-01-01

Structures and magnetic properties for double perovskites Ba 2 CaMO 6 (M=W, Re, Os) were investigated. Both Ba 2 CaReO 6 and Ba 2 CaWO 6 show structural phase transitions at low temperatures. For Ba 2 CaReO 6 , the second order transition from cubic Fm3-bar m to tetragonal I4/m has been observed near 120K. For Ba 2 CaWO 6 , the space group of the crystal structure is I4/m at 295K and the transition to monoclinic I2/m has been observed between 220K. Magnetic susceptibility measurements show that Ba 2 CaReO 6 (S=1/2) and Ba 2 CaOsO 6 (S=1) transform to an antiferromagnetic state below 15.4 and 51K, respectively. Anomalies corresponding to their structural phase transition and magnetic transition have been also observed through specific heat measurements

Neutron diffraction investigation of the crystal and molecular structure of the anisotropic superconductor Hg3AsF6

International Nuclear Information System (INIS)

Schultz, A.J.; Williams, J.M.; Miro, N.D.; MacDiarmid, A.G.; Heeger, A.J.

1978-01-01

The crystal and molecular structure of Hg 3 AsF 6 has been investigated by single-crystal neutron diffraction. This metallic compound crystallizes in the body-centered tetragonal space group I4 1 /amd with cell dimensions of a = 7.549 (5) A and c = 12.390 (9) A. The crystal structure consists of two orthogonal and nonintersecting linear chains of Hg/sup 0.33+/ cations passing through a lattice of octahedral AsF 6 - anions. The intrachain Hg--Hg distance of 2.64 (2) A is derived from planes of diffuse scattering normal to a* and b*. Since the a and b axis lattice constants are not simple multiples of the Hg--Hg intrachain distance, the mercury chains are incommensurate with the tetragonal lattice; hence we have the apparent formula Hg 2 . 86 AsF 6 . These results are in essential agreement with a previously reported x-ray diffraction study. However, from the neutron diffraction data, we have established that the Hg chains are not strictly one-dimensional. The maximum room-temperature deviation from the chain axis is 0.07 (1) A with neighboring chains distorted away from each other. The closest interchain Hg--Hg contact is 3.24 (2) A. Furthermore, analytical data consistently indicate a stoichiometric empirical formula of Hg 3 AsF 6 . These results together with precise density measurements imply that the incommensurate structure is stabilized by anion vacancies, such that there are four formula weights of Hg 2 . 86 (AsF 6 ) 0 . 953 per unit cell. 4 tables, 2 figures

Fine structure of excitons and electron-hole exchange energy in polymorphic CsPbBr3 single nanocrystals.

Science.gov (United States)

Ramade, Julien; Andriambariarijaona, Léon Marcel; Steinmetz, Violette; Goubet, Nicolas; Legrand, Laurent; Barisien, Thierry; Bernardot, Frédérick; Testelin, Christophe; Lhuillier, Emmanuel; Bramati, Alberto; Chamarro, Maria

2018-04-05

All inorganic CsPbX3 (X = Cl, Br, I) nanocrystals (NCs) belong to the novel class of confined metal-halide perovskites which are currently arousing enthusiasm and stimulating huge activity across several fields of optoelectronics due to outstanding properties. A deep knowledge of the band-edge excitonic properties of these materials is thus crucial to further optimize their performances. Here, high-resolution photoluminescence (PL) spectroscopy of single bromide-based NCs reveals the exciton fine structure in the form of sharp peaks that are linearly polarized and grouped in doublets or triplets, which directly mirror the adopted crystalline structure, tetragonal (D4h symmetry) or orthorhombic (D2h symmetry). Intelligible equations are found that show how the fundamental parameters (spin-orbit coupling, ΔSO, crystal field term, T, and electron-hole exchange energy, J) rule the energy spacings in doublets and triplets. From experimental data, fine estimations of each parameter are obtained. The analysis of the absorption spectra of an ensemble of NCs with a "quasi-bulk" behavior leads to ΔSO = 1.20 ± 0.06 eV and T = -0.34 ± 0.05 eV in CsPbBr3. The study of individual luminescence responses of NCs having sizes comparable to the exciton Bohr diameter, 7 nm, allows us to estimate the value of J to be around ≈3 meV in both tetragonal and orthorhombic phases. This value is already enhanced by confinement.

Texture of poled tetragonal PZT detected by synchrotron X-ray diffraction and micromechanics analysis

International Nuclear Information System (INIS)

Hall, D.A.; Steuwer, A.; Cherdhirunkorn, B.; Withers, P.J.; Mori, T.

2005-01-01

The texture and lattice elastic strain due to electrical poling of tetragonal PZT (lead zirconate titanate) ceramics have been measured using high energy synchrotron X-ray diffraction. It is shown that XRD peak intensity ratios associated with crystal planes of the form {002}, {112} and {202} exhibit a linear dependence on cos-bar 2 Ψ, where Ψ represents the orientation angle between the plane normal and the macroscopic poling axis. The observed dependence of texture and lattice strain on the grain orientation can be understood on the basis that the macroscopic strain due to poling is the average of the poling strains of all the individual grains

Ross Works on the Assembly Concept for Construction of Erectable Space Structure (ACCESS) During

Science.gov (United States)

1985-01-01

The crew assigned to the STS-61B mission included Bryan D. O'Conner, pilot; Brewster H. Shaw, commander; Charles D. Walker, payload specialist; mission specialists Jerry L. Ross, Mary L. Cleave, and Sherwood C. Spring; and Rodolpho Neri Vela, payload specialist. Launched aboard the Space Shuttle Atlantis November 28, 1985 at 7:29:00 pm (EST), the STS-61B mission's primary payload included three communications satellites: MORELOS-B (Mexico); AUSSAT-2 (Australia); and SATCOM KU-2 (RCA Americom). Two experiments were conducted to test assembling erectable structures in space: EASE (Experimental Assembly of Structures in Extravehicular Activity), and ACCESS (Assembly Concept for Construction of Erectable Space Structure). In a joint venture between NASA/Langley Research Center in Hampton, Virginia, and the Marshall Space Flight Center (MSFC), EASE and ACCESS were developed and demonstrated at MSFC's Neutral Buoyancy Simulator (NBS). In this STS-61B onboard photo, astronaut Ross works on ACCESS high above the orbiter. The primary objective of these experiments was to test the structural assembly concepts for suitability as the framework for larger space structures and to identify ways to improve the productivity of space construction.

Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

Energy Technology Data Exchange (ETDEWEB)

Keates, Adam C. [School of Chemistry, University of Southampton, Southampton, Hampshire SO17 1B,. UK (United Kingdom); Wang, Qianlong [Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY (United Kingdom); Weller, Mark T., E-mail: m.t.weller@bath.ac.uk [Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY (United Kingdom)

2014-02-15

Single crystal and bulk polycrystalline forms of K{sub 2}MP{sub 2}O{sub 7} (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42{sub 1}m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP{sub 2}O{sub 7}]{sup 2−} with potassium cations situated between the layers. The MO{sub 4} tetrahedra share oxygen atoms with [P{sub 2}O{sub 7}]{sup 4−} diphosphate groups and the potassium ions have KO{sub 8} square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen, as a result of the Jahn–Teller (JT) effect for the high spin d{sup 6} Fe(II) and p-orbital mixing or a second order JT effect for d{sup 9} Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K{sub 2}MP{sub 2}O{sub 7}, M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP{sub 2}O{sub 7}]{sup 2−}, formed from linked pyrophosphate groups and MO{sub 4} tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of Jahn–Teller (JT) effects for high spin, d{sup 6} Fe(II) and p-orbital mixing and second-order JT effects for d{sup 9} Cu(II). Display Omitted - Highlights: • Tetrahedral copper and iron(II) coordinated by oxygen. • New layered phosphate structure. • Jahn–Teller and d{sup 10} distorted coordinations.

Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

International Nuclear Information System (INIS)

Keates, Adam C.; Wang, Qianlong; Weller, Mark T.

2014-01-01

Single crystal and bulk polycrystalline forms of K 2 MP 2 O 7 (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42 1 m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP 2 O 7 ] 2− with potassium cations situated between the layers. The MO 4 tetrahedra share oxygen atoms with [P 2 O 7 ] 4− diphosphate groups and the potassium ions have KO 8 square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen, as a result of the Jahn–Teller (JT) effect for the high spin d 6 Fe(II) and p-orbital mixing or a second order JT effect for d 9 Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K 2 MP 2 O 7 , M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP 2 O 7 ] 2− , formed from linked pyrophosphate groups and MO 4 tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of Jahn–Teller (JT) effects for high spin, d 6 Fe(II) and p-orbital mixing and second-order JT effects for d 9 Cu(II). Display Omitted - Highlights: • Tetrahedral copper and iron(II) coordinated by oxygen. • New layered phosphate structure. • Jahn–Teller and d 10 distorted coordinations

Structural phase transitions in Bi[sub 2]V[sub 1[minus]x]Ge[sub x]O[sub 5. 5[minus]x/2] (x = 0. 2, 0. 4, and 0. 6) single crystals: X-ray crystallographic study

Energy Technology Data Exchange (ETDEWEB)

Sooryanarayana, K.; Guru Row, T.N.; Varma, K.B.R. (Indian Inst. of Science, Bangalore (India))

1999-02-01

Single crystals of Bi[sub 2]V[sub 1[minus]x]Ge[sub x]O[sub 5.5[minus]x/2] (x = 0.2, 0.4, and 0.6) were grown by slow cooling of melts. Bismuth vanadate transforms from an orthorhombic to a tetragonal structure and subsequently to an orthorhombic system when the Ge[sup 4+] concentration was varied from x = 0.2 to x = 0.6. All of these compositions crystallized in polar space groups (Aba2, F4mm, and Fmm2 for x = 0.2, 0.4, and 0.6, respectively). The structures were fully determined by single crystal X-ray diffraction studies.

Properties of Floquet-Bloch space harmonics in 1D periodic magneto-dielectric structures

DEFF Research Database (Denmark)

Breinbjerg, O.

2012-01-01

Recent years have witnessed a significant research interest in Floquet-Bloch analysis for determining the homogenized permittivity and permeability of metamaterials consisting of periodic structures. This work investigates fundamental properties of the Floquet-Bloch space harmonics in a 1......-dimensional magneto-dielectric lossless structure supporting a transverse-electric-magnetic Floquet-Bloch wave; in particular, the space harmonic permittivity and permeability, as well as the space harmonic Poynting vector....

Secondary structure classification of amino-acid sequences using state-space modeling

OpenAIRE

Brunnert, Marcus; Krahnke, Tillmann; Urfer, Wolfgang

2001-01-01

The secondary structure classification of amino acid sequences can be carried out by a statistical analysis of sequence and structure data using state-space models. Aiming at this classification, a modified filter algorithm programmed in S is applied to data of three proteins. The application leads to correct classifications of two proteins even when using relatively simple estimation methods for the parameters of the state-space models. Furthermore, it has been shown that the assumed initial...

Crystal structure and thermal stability of AgIn(MoO4)2

International Nuclear Information System (INIS)

Klevtsov, P.V.; Solodovnikov, S.F.; Perepelitsa, A.P.; Klevtsova, R.F.

1984-01-01

Tetragonal crystals of double molybdate AgIn(MoO 4 ) 2 are prepared bi crystallization from solution in Ag 2 Mo 2 O 7 melt (a=4.998, c=36.725 A, space group I4 1 , Z=6). Its crystal structure is determined (autodaffractometer ''Syntex P2 1 '', MoKsub(α)-radiation, 876 reflections, R=0.054) in which along with Mo-tetrahedrons Mo-octahedrons are present. By mutual edges latter are united into bands forming fragments of wolframite structure alonside with (In, Ag) octahedrons. In the direction of c axis wolframite fragments alternate with scheelite fragments consisting of Mo-tetrahedrons and Ag-octavertices. The crystallochemical formula of the compound is Ag(Insub(0.75)Agsub(0.25))sub(2)Mosub(2)Osub(8) [MoO 4 ]. At a temperature of about 600 deq C AgIn-molybdate transforms into modification with NaIn(MoO 4 ) 2 structure NaIn(MoO 4 ) 2 and melts at 650 deg C decomposing into In 2 (MoO 4 ) 3 solid phase and Ag 2 MoO 4 melt

Space Shuttle Orbiter - Leading edge structural design/analysis and material allowables

Science.gov (United States)

Johnson, D. W.; Curry, D. M.; Kelly, R. E.

1986-01-01

Reinforced Carbon-Carbon (RCC), a structural composite whose development was targeted for the high temperature reentry environments of reusable space vehicles, has successfully demonstrated that capability on the Space Shuttle Orbiter. Unique mechanical properties, particularly at elevated temperatures up to 3000 F, make this material ideally suited for the 'hot' regions of multimission space vehicles. Design allowable characterization testing, full-scale development and qualification testing, and structural analysis techniques will be presented herein that briefly chart the history of the RCC material from infancy to eventual multimission certification for the Orbiter. Included are discussions pertaining to the development of the design allowable data base, manipulation of the test data into usable forms, and the analytical verification process.

Structural Design of Glass and Ceramic Components for Space System Safety

Science.gov (United States)

Bernstein, Karen S.

2007-01-01

Manned space flight programs will always have windows as part of the structural shell of the crew compartment. Astronauts and cosmonauts need to and enjoy looking out of the spacecraft windows at Earth, at approaching vehicles, at scientific objectives and at the stars. With few exceptions spacecraft windows have been made of glass, and the lessons learned over forty years of manned space flight have resulted in a well-defined approach for using this brittle, unforgiving material in NASA's vehicles, in windows and other structural applications. This chapter will outline the best practices that have developed at NASA for designing, verifying and accepting glass (and ceramic) windows and other components for safe and reliable use in any space system.

Synthesis, structure and properties of layered iron-oxychalcogenides Nd2Fe2Se2−xSxO3

International Nuclear Information System (INIS)

Liu, Y.; Zhang, S.B.; Tan, S.G.; Yuan, B.; Kan, X.C.; Zu, L.; Sun, Y.P.

2015-01-01

A new series of sulfur-substituted iron-oxychalcogenides Nd 2 Fe 2 Se 2−x S x O 3 (0≤x≤0.4) was synthesized by solid state reaction method, and investigated by structure, transport, magnetic and specific heat measurements. The compounds crystallize in the layered tetragonal structure with I4/mmm space group, and show semiconducting behavior. The large discrepancy between the activation energies for conductivity, E ρ (152–202 meV), and thermopower, E S (15.6–39.8 meV), indicates the polaronic transport mechanism of the carrier. The parent compound Nd 2 Fe 2 Se 2 O 3 exhibits a frustrated antiferromagnetic (AFM) ground state, and the S-substitution induces an enhanced ferromagnetic (FM) component and possible increased degree of frustration. - Graphical abstract: The crystal structure of Nd 2 Nd 2 Fe 2 Se 2−x S x O 3 is built up by stacking fluorite-like Nd 2 O 2 layers and anti-CuO 2 -type Fe 2 O(Se/S) 2 layers with Fe 2+ cations coordinated by two in-plane O 2- and four Se 2- above and below the square Fe 2 O plane. - Highlights: • We have synthesized a new series of layered iron-oxychalcogenides Nd 2 Fe 2 Se 2−x S x O 3 . • They crystallize in layered tetragonal structure and show semiconducting behavior. • The transport analysis indicates the polaronic transport mechanism of the carrier. • The parent compound shows a frustrated antiferromagnetic (AFM) ground state. • The S-substitution induces an enhanced ferromagnetic (FM) component

Structural, optical and dielectric properties of Sn0.97Ce0.03O2 nanostructures

Science.gov (United States)

Ahmed, Ateeq; Siddique, M. Naseem; Ali, Tinku; Tripathi, P.

2018-05-01

In present work, 3% cerium doped SnO2 (Sn0.97Ce0.03O2) nanoparticles (NPs) have been synthesized by sol-gel method. The prepared sample has been characterized by using various techniques such as XRD, UV-visible absorption spectroscopy and LCR meter measurements. Structural Rietveld refinement of XRD data reveals that (Sn0.97Ce0.03O2) sample has a pure single phase tetragonal structure with space group (P42/mnm) without creating any impurity phase such as cerium oxide. UV-visible spectroscopy determines band gap value 3.47 eV for (Sn0.97Ce0.03O2) NPs using Tauc's relation. Dielectric constant and loss decreased with increase in frequency while ac conductivity was found to increase with increase in frequency. The observed dielectric results has been explained in the light of Maxwell-Wagner model.

Structural transition induced by charge-transfer in RbMn[Fe(CN) sub 6]. Investigation by synchrotron-radiation X-ray powder analysis

CERN Document Server

Moritomo, Y; Sakata, M; Kato, K; Kuriki, A; Tokoro, H; Ohkoshi, S I; Hashimoto, K

2002-01-01

Temperature dependence of atomic coordinates is determined for RbMn[Fe(CN) sub 6] by means of synchrotron-radiation (SR) X-ray powder structural analysis. We observed a structural transition from the cubic (F4-bar3m; Z=4) to the tetragonal (I4-barm2; Z=2) phase at approx. =210K in the cooling run and at approx. =300K in the warming run. In the low-temperature tetragonal phase, we found Jahn-Tellar type distortion of the MnN sub 6 octahedra and compression of the averaged Fe-C bond distance. These structural data suggest that the structural transition is triggered by the inter-metallic charge-transfer from the Mn(II) site to the Fe(III) site.

Simulating Nonlinear Dynamics of Deployable Space Structures, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — To support NASA's vital interest in developing much larger solar array structures over the next 20 years, MotionPort LLC's Phase I SBIR project will strengthen...

Symmetries of nonrelativistic phase space and the structure of quark-lepton generation

International Nuclear Information System (INIS)

Zenczykowski, Piotr

2009-01-01

According to the Hamiltonian formalism, nonrelativistic phase space may be considered as an arena of physics, with momentum and position treated as independent variables. Invariance of x 2 + p 2 constitutes then a natural generalization of ordinary rotational invariance. We consider Dirac-like linearization of this form, with position and momentum satisfying standard commutation relations. This leads to the identification of a quantum-level structure from which some phase space properties might emerge. Genuine rotations and reflections in phase space are tied to the existence of new quantum numbers, unrelated to ordinary 3D space. Their properties allow their identification with the internal quantum numbers characterising the structure of a single quark-lepton generation in the Standard Model. In particular, the algebraic structure of the Harari-Shupe preon model of fundamental particles is reproduced exactly and without invoking any subparticles. Analysis of the Clifford algebra of nonrelativistic phase space singles out an element which might be associated with the concept of lepton mass. This element is transformed into a corresponding element for a single coloured quark, leading to a generalization of the concept of mass and a different starting point for the discussion of quark unobservability.

Crystal structure of the quaternary compounds CuFe2AlSe4 and ...

Indian Academy of Sciences (India)

2014-05-29

May 29, 2014 ... semiconductor compound families of the third-, fourth- and fifth-order derivatives of the .... showed single phases. The powder patterns were ... and tetragonal cells with similar magnitudes to the parent chalcopyrite structures,.

Crystal structure of beryllium amide, Be(NH2)2

International Nuclear Information System (INIS)

Jacobs, H.

1976-01-01

The x-ray investigation of single crystals of beryllium amide led to the following results. The compound crystallizes tetragonally a = 10.170 +- 0.005 A, c = 16.137 +- 0.008 A, and c/a = 1.587. The space group is I4 1 /acd. The lattice contains 32 formula units. The positions of all atoms including hydrogen were determined. The structure of Be(NH 2 ) 2 can be described by a strongly deformed cubic closepacking of anions. The cations occupy tetrahedral interstices so that 4 Be 2+ ions form a regular tetrahedron with the shortest Be-Be distances. This causes units, which can be described by Be 4 (NH 2 ) 6 (NH 2 ) 4 / 2 whereas the outer 4 amide ions serve as bridging anions to give a threedimensional arrangement. The orientation of the amide ions is given and compared with earlier results on similar metal amides. (author)

Space-time structure and the origin of physical law

International Nuclear Information System (INIS)

Green, M.A.

1980-01-01

In the first part of this theses the author adopts a traditional world view, with space-time a topologically simple geometrical manifold, matter being represented by smooth classical fields, and space a Riemannian submanifold of space-time. It is shown how to characterize the space-time geometry in terms of fields defined on three-dimensional space. Accepting a finite number of the fields induced on space as independent initial data, a procedure is given for constructing dynamical and constraint equations which will propagate these fields forward in time. When the initial data are restricted to include only the hypersurface metric and the extrinsic curvature, the resulting equations combine to form the Einstein gravitational field equations with the cosmological term. The synthesis of gravitational and quantum physics is approached by proposing that the objective world underlying the perceived world is a four-dimensional topological manifold w, with no physically significant field structure and an unconstrianed and complex global topology. Conventional space-time is then a topologically simple replacement manifold for w. A preliminary outline of the correspondence is presented, based on a similarity between a natural graphical representation of 2 and the Feynman graphs of quantum field theory

Efecto de la nitruración en la degradación hidrotérmica de circona tetragonal policristalina estabilizada con Y2O3

Directory of Open Access Journals (Sweden)

Anglada, M.

2004-02-01

Full Text Available The effect of nitridation at 1650 ºC during 2 hours on hydrothermal aging of Y-TZP stabilized with 2.5 % moles of yttria has been studied. It has been shown that the superficial layer of nitrided samples was resistant to t→m phase transformation in water at 100 ºC during the investigated time period (850 hours. Conversely, the non-nitrided material transformed at the surface but no significant reduction in biaxial strength was observed. However, the biaxial strength of nitrided samples diminishes with hydrothermal aging time, which is thought to be due to the presence of an important amount of monoclinic phase inside the sample which is due to the high transformability of tetragonal grains. It appears that water does not play any important role in degradation of nitrided samples. The observations has been associated to changes in crystalline structure of a surface layer and to the high transformability of the tetragonal phase to monoclinic one inside the nitrided samples.Se ha estudiado el efecto de la nitruración a 1650 ºC durante 2 horas en la degradación hidrotérmica de una cerámica policristalina (YTZP estabilizada con 2.5% molar de itria. Se ha observado que la microestructura superficial de la cerámica nitrurada es resistente a la transformación de fase t→m en presencia de agua a 100 ºC durante el período de tiempo investigado (850 horas, mientras que el material de partida se transforma en la superficie, pero no sufre ninguna reducción significativa en la resistencia. Sin embargo, en las muestras nitruradas se observa una disminución de la resistencia a flexión biaxial con el tiempo de ataque hidrotérmico, la cual se atribuye a la presencia de una cantidad importante de fase monoclínica en el interior de la muestra. Es decir, los granos situados en esta zona son más transformables en las probetas nitruradas, sin que el agua desempeñe aparentemente ningún papel en la degradación de la resistencia de estas muestras

In-Depth View of the Structure and Growth of SnO2 Nanowires and Nanobrushes.

Science.gov (United States)

Stuckert, Erin P; Geiss, Roy H; Miller, Christopher J; Fisher, Ellen R

2016-08-31

Strategic application of an array of complementary imaging and diffraction techniques is critical to determine accurate structural information on nanomaterials, especially when also seeking to elucidate structure-property relationships and their effects on gas sensors. In this work, SnO2 nanowires and nanobrushes grown via chemical vapor deposition (CVD) displayed the same tetragonal SnO2 structure as revealed via powder X-ray diffraction bulk crystallinity data. Additional characterization using a range of electron microscopy imaging and diffraction techniques, however, revealed important structure and morphology distinctions between the nanomaterials. Tailoring scanning transmission electron microscopy (STEM) modes combined with transmission electron backscatter diffraction (t-EBSD) techniques afforded a more detailed view of the SnO2 nanostructures. Indeed, upon deeper analysis of individual wires and brushes, we discovered that, despite a similar bulk structure, wires and brushes grew with different crystal faces and lattice spacings. Had we not utilized multiple STEM diffraction modes in conjunction with t-EBSD, differences in orientation related to bristle density would have been overlooked. Thus, it is only through a methodical combination of several structural analysis techniques that precise structural information can be reliably obtained.

Structure, magnetism, and electron-transport properties of Mn2CrGa-based nanomaterials

Directory of Open Access Journals (Sweden)

Wenyong Zhang

2016-05-01

Full Text Available Mn2CrGa in the disordered cubic structure has been synthesized using rapid quenching and subsequent annealing. The cubic phase transforms to a stable tetragonal phase when a fraction of Cr or Ga is replaced by Pt or Al, respectively. All samples are ferrimagnetic with high Curie temperatures (Tc; Mn2CrGa exhibits the highest Tc of about 813 K. The tetragonal samples have appreciable values of magnetocrystalline anisotropy energy, which leads to an increase in coercivity (Hc that approaches about 10 kOe in the Pt-doped sample. The Hc linearly increases with a decrease of temperature, concomitant with the anisotropy change with temperature. All samples are metallic and show negative magnetoresistance with room-temperature resistivities on the order of 1 mΩcm. The magnetic properties including high Tc and low magnetic moment suggest that these tetragonal materials have potential for spin-transfer-torque-based devices.

Infrared Fibers for Use in Space-Based Smart Structures

Science.gov (United States)

Tucker, Dennis S.; Nettles, Alan T.; Brantley, Lott W. (Technical Monitor)

2001-01-01

Infrared optical fibers are finding a number of applications including laser surgery, remote sensing, and nuclear radiation resistant links. Utilizing these fibers in space-based structures is another application, which can be exploited. Acoustic and thermal sensing are two areas in which these fibers could be utilized. In particular, fibers could be embedded in IM7/8552 toughened epoxy and incorporated into space structures both external and internal. ZBLAN optical fibers are a candidate, which have been studied extensively over the past 20 years for terrestrial applications. For the past seven years the effects of gravity on the crystallization behavior of ZBLAN optical fiber has been studied. It has been found that ZBLAN crystallization is suppressed in microgravity. This lack of crystallization leads to a fiber with better transmission characteristics than its terrestrial counterpart.

Crystal structure of red lead titanate thin films

International Nuclear Information System (INIS)

Bursill, L.A.; Peng, J.L.; Jiang, B.; Li, X.

1998-01-01

Orange-red lead titanate thin films are examined by high-resolution transmission electron microscopy and diffraction. It is remarkable that the structure is based on that of tetragonal-tungsten-bronze (TTB) rather than perovskite-type. The chemical basis for this result is examined. It is deduced that the TTB structure is stabilized by inclusion of hydroxyl ions during synthesis by a sol-gel route involving hydrolysis of n-Butyl titanate

Space-planning and structural solutions of low-rise buildings: Optimal selection methods

Science.gov (United States)

Gusakova, Natalya; Minaev, Nikolay; Filushina, Kristina; Dobrynina, Olga; Gusakov, Alexander

2017-11-01

The present study is devoted to elaboration of methodology used to select appropriately the space-planning and structural solutions in low-rise buildings. Objective of the study is working out the system of criteria influencing the selection of space-planning and structural solutions which are most suitable for low-rise buildings and structures. Application of the defined criteria in practice aim to enhance the efficiency of capital investments, energy and resource saving, create comfortable conditions for the population considering climatic zoning of the construction site. Developments of the project can be applied while implementing investment-construction projects of low-rise housing at different kinds of territories based on the local building materials. The system of criteria influencing the optimal selection of space-planning and structural solutions of low-rise buildings has been developed. Methodological basis has been also elaborated to assess optimal selection of space-planning and structural solutions of low-rise buildings satisfying the requirements of energy-efficiency, comfort and safety, and economical efficiency. Elaborated methodology enables to intensify the processes of low-rise construction development for different types of territories taking into account climatic zoning of the construction site. Stimulation of low-rise construction processes should be based on the system of approaches which are scientifically justified; thus it allows enhancing energy efficiency, comfort, safety and economical effectiveness of low-rise buildings.

Correction of the equilibrium temperature caused by slight evaporation of water in protein crystal growth cells during long-term space experiments at International Space Station.

Science.gov (United States)

Fujiwara, Takahisa; Suzuki, Yoshihisa; Yoshizaki, Izumi; Tsukamoto, Katsuo; Murayama, Kenta; Fukuyama, Seijiro; Hosokawa, Kouhei; Oshi, Kentaro; Ito, Daisuke; Yamazaki, Tomoya; Tachibana, Masaru; Miura, Hitoshi

2015-08-01

The normal growth rates of the {110} faces of tetragonal hen egg-white lysozyme crystals, R, were measured as a function of the supersaturation σ parameter using a reflection type interferometer under μG at the International Space Station (NanoStep Project). Since water slightly evaporated from in situ observation cells during a long-term space station experiment for several months, equilibrium temperature T(e) changed, and the actual σ, however, significantly increased mainly due to the increase in salt concentration C(s). To correct σ, the actual C(s) and protein concentration C(p), which correctly represent the measured T(e) value in space, were first calculated. Second, a new solubility curve with the corrected C(s) was plotted. Finally, the revised σ was obtained from the new solubility curve. This correction method successfully revealed that the 2.8% water was evaporated from the solution, leading to 2.8% increase in the C(s) and C(p) of the solution.

Nucleon structure functions in noncommutative space-time

Energy Technology Data Exchange (ETDEWEB)

Rafiei, A.; Rezaei, Z.; Mirjalili, A. [Yazd University, Physics Department, Yazd (Iran, Islamic Republic of)

2017-05-15

In the context of noncommutative space-time we investigate the nucleon structure functions which play an important role in identifying the internal structure of nucleons. We use the corrected vertices and employ new vertices that appear in two approaches of noncommutativity and calculate the proton structure functions in terms of the noncommutative tensor θ{sub μν}. To check our results we plot the nucleon structure function (NSF), F{sub 2}(x), and compare it with experimental data and the results from the GRV, GJR and CT10 parametrization models. We show that with the new vertex that arises the noncommutativity correction will lead to a better consistency between theoretical results and experimental data for the NSF. This consistency will be better for small values of the Bjorken variable x. To indicate and confirm the validity of our calculations we also act conversely. We obtain a lower bound for the numerical values of Λ{sub NC} scale which correspond to recent reports. (orig.)

Study on the piezoelectric behavior and structural changes of strontium doped PZT

International Nuclear Information System (INIS)

Silva, M.S. da; Lemos, L.; Souza, E.F.; Cavalheiro, A.A.; Longo, E.; Zaghete, M.A.

2014-01-01

Lead zirconate titanate, with Zr/Ti ratio of 53/47 was prepared by the polymeric precursor method. The powders were doped with 0.0, 0.2, 0.4 and 0.6 mol% of Sr 2+ and the effects of Sr 2+ additions on piezoelectric properties and on the phase constitution were investigated by XRD. The percentages of tetragonal and rhombohedral phases were calculated through Rietveld refinement. The results indicated that addition of Sr 2+ ions in the amount of 0.4 mol% in the ceramic structure maximally increase the values of piezoelectric parameter to d 33 = 289 μC/N and K p = 0.43. The values found for the piezoelectric properties were among the highest at the concentration of 0.4 mol% of strontium and this composition showed the highest structural change from the rhombohedral to the tetragonal phase perovskita. (author)

The distribution function of a probability measure on a space with a fractal structure

Energy Technology Data Exchange (ETDEWEB)

Sanchez-Granero, M.A.; Galvez-Rodriguez, J.F.

2017-07-01

In this work we show how to define a probability measure with the help of a fractal structure. One of the keys of this approach is to use the completion of the fractal structure. Then we use the theory of a cumulative distribution function on a Polish ultrametric space and describe it in this context. Finally, with the help of fractal structures, we prove that a function satisfying the properties of a cumulative distribution function on a Polish ultrametric space is a cumulative distribution function with respect to some probability measure on the space. (Author)

Optimal control of large space structures via generalized inverse matrix

Science.gov (United States)

Nguyen, Charles C.; Fang, Xiaowen

1987-01-01

Independent Modal Space Control (IMSC) is a control scheme that decouples the space structure into n independent second-order subsystems according to n controlled modes and controls each mode independently. It is well-known that the IMSC eliminates control and observation spillover caused when the conventional coupled modal control scheme is employed. The independent control of each mode requires that the number of actuators be equal to the number of modelled modes, which is very high for a faithful modeling of large space structures. A control scheme is proposed that allows one to use a reduced number of actuators to control all modeled modes suboptimally. In particular, the method of generalized inverse matrices is employed to implement the actuators such that the eigenvalues of the closed-loop system are as closed as possible to those specified by the optimal IMSC. Computer simulation of the proposed control scheme on a simply supported beam is given.

Space structure of the glow discharge with free side boundary

International Nuclear Information System (INIS)

Yatsenko, N.A.

1995-01-01

The main purpose of this work is to reveal physical reasons, which are responsible for the formation of space structure of glow type discharge with free side boundary, both in DC and in RF electric fields. By now extensive experimental material have been accumulated in discharge physics. Also many theoretical models have been proposed for describing separate parts of discharge with the cold electrodes (cathode and anode regions, positive column and transition zones - glow luminescence and Farraday's dark space of DC-discharge, electrode regions and plasma column of RF capacitive discharge). As this takes place, the majority of known works are devoted to some one part of gas discharge - positive column, electrode regions, transition zones and so on. At the same time just now we don't know anything about space structure of free, steady-state gas discharge of glow type, as a whole, especially when the pressure p much-gt 1 Torr

Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

International Nuclear Information System (INIS)

Tomic, Milan

2013-01-01

, in agreement with the experimental findings. The in-plane pressure application did not result in transition to the non-magnetic tetragonal phase and instead, rotation of the magnetic order direction could be observed. This is discussed in the context of Ginzburg-Landau theory. We have also found that the magnetostructural phase transition is accompanied by a change in the Fermi surface topology, whereby the hole cylinders centered around the Γ point disappear, restricting the possible Cooper pair scattering channels in the tetragonal phase. Our calculations also permit us to estimate the bulk moduli and the orthorhombic elastic constants of BaFe 2 As 2 and CaFe 2 As 2 . To study the electronic structure in systems with broken translational symmetry, such as doped iron based superconductors, it is necessary to develop a method to unfold the complicated bandstructures arising from the supercell calculations. In this thesis we present the unfolding method based on group theoretical techniques. We achieve the unfolding by employing induced irreducible representations of space groups. The unique feature of our method is that it treats the point group operations on an equal footing with the translations. This permits us to unfold the bandstructures beyond the limit of translation symmetry and also formulate the tight-binding models of reduced dimensionality if certain conditions are met. Inclusion of point group operations in the unfolding formalism allows us to reach important conclusions about the two versus one iron picture in iron based superconductors. And finally, we present the results of ab-initio structure prediction in the cases of giant volume collapse in MnS 2 and alkaline doped picene. In the case of MnS 2 , a previously unobserved high pressure arsenopyrite structure of MnS 2 is predicted and stability regions for the two competing metastable phases under pressure are determined. In the case of alkaline doped picene, crystal structures with different levels

STS-61B Astronaut Ross Works on Assembly Concept for Construction of Erectable Space Structure

Science.gov (United States)

1985-01-01

The crew assigned to the STS-61B mission included Bryan D. O'Conner, pilot; Brewster H. Shaw, commander; Charles D. Walker, payload specialist; mission specialists Jerry L. Ross, Mary L. Cleave, and Sherwood C. Spring; and Rodolpho Neri Vela, payload specialist. Launched aboard the Space Shuttle Atlantis November 28, 1985 at 7:29:00 pm (EST), the STS-61B mission's primary payload included three communications satellites: MORELOS-B (Mexico); AUSSAT-2 (Australia); and SATCOM KU-2 (RCA Americom). Two experiments were conducted to test assembling erectable structures in space: EASE (Experimental Assembly of Structures in Extravehicular Activity), and ACCESS (Assembly Concept for Construction of Erectable Space Structure). In a joint venture between NASA/Langley Research Center in Hampton, Virginia and the Marshall Space Flight Center (MSFC), EASE and ACCESS were developed and demonstrated at MSFC's Neutral Buoyancy Simulator (NBS). In this STS-61B onboard photo astronaut Ross, located on the Manipulator Foot Restraint (MFR) over the cargo bay, erects ACCESS. The primary objective of this experiment was to test the structural assembly concepts for suitability as the framework for larger space structures and to identify ways to improve the productivity of space construction.

On the structure of the space of geometric product-form models

NARCIS (Netherlands)

Bayer, Nimrod; Boucherie, Richardus J.

2002-01-01

This article deals with Markovian models defined on a finite-dimensional discrete state space and possess a stationary state distribution of a product-form. We view the space of such models as a mathematical object and explore its structure. We focus on models on an orthant [script Z]+n, which are

Dependence of e31,f on polar axis texture for tetragonal Pb(Zrx,Ti1-x)O3 thin films

Science.gov (United States)

Yeager, Charles B.; Ehara, Yoshitaka; Oshima, Naoya; Funakubo, Hiroshi; Trolier-McKinstry, Susan

2014-09-01

It was shown by Ouyang et al. [Appl. Phys. Lett. 86, 152901 (2005)] that the piezoelectric e31,f coefficient is largest parallel to the spontaneous polarization in tetragonal PbZrxTi1-xO3 (PZT) films. However, the expected piezoelectric data are typically calculated from phenomenological constants derived from data on ceramic PZT. In this work, the dependence of e31,f on c-axis texture fraction, f001, for {001}PZT thin films was measured by growing films with systematically changed f001 using CaF2, MgO, SrTiO3, and Si substrates. An approximately linear increase in e31,f with f001 was observed for compositions up to 43 mol. % Zr, and 100% c-domain properties were extrapolated. It was demonstrated that c-axis PZT films can achieve e31,f exceeding -12 C/m2 for many tetragonal compositions. The energy harvesting figure of merit, e31,f2/ɛr, for c-axis PZT films surpassed 0.8 C2/m4. This is larger than the figure of merit of gradient-free PZT films grown on Si substrates by a factor of four.

Crystallographic and electronic structure of the Ca2TiMnO6 double perovskite

International Nuclear Information System (INIS)

López, J.P. Garzón; Cardona, R.; Santos, A. Sarmiento; Téllez, D.A. Landínez; Roa-Rojas, J.

2014-01-01

In this work, we report synthesis and crystalline structure study of the Ca 2 TiMnO 6 complex perovskite, by X-ray diffraction experiments and through the application of the Rietveld refinement using the GSAS code. Results revealed the crystallization of the system in a tetragonal perovskite with the characteristic structure given by I4/m (#87) space group and lattice parameters a=5.339(4) Å and c=7.736(6) Å. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system, by the Density Functional Theory (DFT) and using the Full-potential Linearized Augmented Plane Waves (FP-LAPW) method. The exchange-correlation potential was treated using the Generalized Gradient Approximation (GGA). All calculations were carried-out using spin polarization. For the up spin orientation the compound has a semiconducting behavior and for down spin polarization it behaves like a conductor. The calculated effective magnetic moment in cell was 4.02 μ B , which is close to the expected value calculated from Hund's rules

High-Resolution Reciprocal Space Mapping for Characterizing Deformation Structures

DEFF Research Database (Denmark)

Pantleon, Wolfgang; Wejdemann, Christian; Jakobsen, Bo

2014-01-01

With high-angular resolution three-dimensional X-ray diffraction (3DXRD), quantitative information is gained about dislocation structures in individual grains in the bulk of a macroscopic specimen by acquiring reciprocal space maps. In high-resolution 3D reciprocal space maps of tensile......-deformed copper, individual, almost dislocation-free subgrains are identified from high-intensity peaks and distinguished by their unique combination of orientation and elastic strain; dislocation walls manifest themselves as a smooth cloud of lower intensity. The elastic strain shows only minor variations within...... dynamics is followed in situ during varying loading conditions by reciprocal space mapping: during uninterrupted tensile deformation, formation of subgrains is observed concurrently with broadening of Bragg reflections shortly after the onset of plastic deformation. When the traction is terminated, stress...

Structure and stability of BaTiSi₂O₇.

Science.gov (United States)

Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco

2015-04-01

Due to their optical, photo-luminescence (PL), and afterglow properties, barium titanosilicates are compounds of great interest for functional materials and light-emitting devices. Among them, BaTiSi2O7 (BTS2) is certainly one of the most intriguing; it displays peculiar properties (e.g. PL orange emission) whose exhaustive explanation has been hampered to date by the lack of a structure model. In this work, BTS2 and the related compound BaTiSi4O11 (BTS4) were synthesized through conventional solid-state reaction methods. BTS2 invariably shows complex twinning patterns. Thus, its structure solution and Rietveld structure refinement were attempted using synchrotron powder diffraction. BTS2 was found to be an intergrowth of monoclinic and triclinic crystals. The monoclinic phase has the space group P21/n and unit cell a = 7.9836 (3), b = 10.0084 (4), c = 7.4795 (3) Å, and β = 100.321 (3)°, whereas the triclinic phase has the space group P\\bar 1 and unit cell a = 7.99385 (4), b = 10.01017 (5), c = 7.47514 (3) Å, α = 90.084 (8), β = 100.368 (8) and γ = 89.937 (9)°. These lattices can be seen as a distortion of that of tetragonal synthetic β-BaVSi2O7 with Ti in place of V. The structure models obtained from this study confirm the presence of fivefold coordinated Ti atoms in a distorted pyramidal configuration. The proposed solution supports existing theories for the explanation of the PL orange colour in BTS2.

Hamiltonian flow over saddles for exploring molecular phase space structures

Science.gov (United States)

Farantos, Stavros C.

2018-03-01

Despite using potential energy surfaces, multivariable functions on molecular configuration space, to comprehend chemical dynamics for decades, the real happenings in molecules occur in phase space, in which the states of a classical dynamical system are completely determined by the coordinates and their conjugate momenta. Theoretical and numerical results are presented, employing alanine dipeptide as a model system, to support the view that geometrical structures in phase space dictate the dynamics of molecules, the fingerprints of which are traced by following the Hamiltonian flow above saddles. By properly selecting initial conditions in alanine dipeptide, we have found internally free rotor trajectories the existence of which can only be justified in a phase space perspective. This article is part of the theme issue `Modern theoretical chemistry'.

Coherent Structures and Spectral Energy Transfer in Turbulent Plasma: A Space-Filter Approach

Science.gov (United States)

Camporeale, E.; Sorriso-Valvo, L.; Califano, F.; Retinò, A.

2018-03-01

Plasma turbulence at scales of the order of the ion inertial length is mediated by several mechanisms, including linear wave damping, magnetic reconnection, the formation and dissipation of thin current sheets, and stochastic heating. It is now understood that the presence of localized coherent structures enhances the dissipation channels and the kinetic features of the plasma. However, no formal way of quantifying the relationship between scale-to-scale energy transfer and the presence of spatial structures has been presented so far. In the Letter we quantify such a relationship analyzing the results of a two-dimensional high-resolution Hall magnetohydrodynamic simulation. In particular, we employ the technique of space filtering to derive a spectral energy flux term which defines, in any point of the computational domain, the signed flux of spectral energy across a given wave number. The characterization of coherent structures is performed by means of a traditional two-dimensional wavelet transformation. By studying the correlation between the spectral energy flux and the wavelet amplitude, we demonstrate the strong relationship between scale-to-scale transfer and coherent structures. Furthermore, by conditioning one quantity with respect to the other, we are able for the first time to quantify the inhomogeneity of the turbulence cascade induced by topological structures in the magnetic field. Taking into account the low space-filling factor of coherent structures (i.e., they cover a small portion of space), it emerges that 80% of the spectral energy transfer (both in the direct and inverse cascade directions) is localized in about 50% of space, and 50% of the energy transfer is localized in only 25% of space.

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

International Nuclear Information System (INIS)

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

2011-01-01

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

Crystal structure and phase transitions of sodium potassium niobate perovskites

Science.gov (United States)

Tellier, J.; Malic, B.; Dkhil, B.; Jenko, D.; Cilensek, J.; Kosec, M.

2009-02-01

This paper presents the crystal structure and the phase transitions of K xNa 1- xNbO 3 (0.4 ≤ x ≤ 0.6). X-ray diffraction measurements were used to follow the change of the unit-cell parameters and the symmetry in the temperature range 100-800 K. At room temperature all the compositions exhibited a monoclinic metric of the unit cell with a small monoclinic distortion (90.32° ≤ β ≤ 90.34°). No major change of symmetry was evidenced in the investigated compositional range, which should be characteristic of the morphotropic phase-boundary region. With increasing temperature, the samples underwent first-order monoclinic-tetragonal and tetragonal-cubic transitions. Only the potassium-rich phases were rhombohedral at 100 K.

Crystal structure of ilyukhinite, a new mineral of the eudialyte group

Energy Technology Data Exchange (ETDEWEB)

Rastsvetaeva, R. K., E-mail: rast@crys.ras.ru; Rozenberg, K. A. [Russian Academy of Sciences, Shubnikov Institute of Crystallography, Crystallography and Photonics Federal Scientific Research Center (Russian Federation); Chukanov, N. V. [Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation); Aksenov, S. M. [Russian Academy of Sciences, Shubnikov Institute of Crystallography, Crystallography and Photonics Federal Scientific Research Center (Russian Federation)

2017-01-15

The crystal structure of ilyukhinite, a new mineral of the eudialyte group, is studied by X-ray diffraction. The mineral found in pegmatite bodies of the Kukisvumchorr Mountain (Khibiny alkaline complex) is characterized by low sodium content, high degree of hydration, and predominance of manganese over iron. The trigonal cell has the following parameters: a = 14.1695(6) and c = 31.026(1) Å; space group R3m. The structure is refined to final R = 0.046 in the anisotropic approximation of atomic displacements using 1527F > 3σF. The idealized formula of ilyukhinite (Z = 3) is written as (H{sub 3}O,Na){sub 14}Ca{sub 6}Mn{sub 2}Zr{sub 3}Si{sub 26}O{sub 72}(OH){sub 2} · 3H{sub 2}O. The new mineral differs from other representatives of the eudialyte group by the predominance of both oxonium in the N positions of extra-framework cations and manganese in the Ðœ2 position centering the tetragonal pyramid.

Evolution of tetragonal phase of ZrO2 in the corrosion of Zry-4 and Zr-2.5Nb at high pressure and temperature

International Nuclear Information System (INIS)

Bordoni, Roberto A.; Olmedo, Ana M.; Villegas, Marina; Maroto, Alberto J. G.; Lin, J.; Szpunar, J. A.

1999-01-01

The corrosion kinetics of Zr-2.5 Nb and Zircaloy-4 was studied at 350 C degrees in lithiated heavy water. The oxides grown on both alloys during the exposures were found to be strongly textured. The pole figures showed that the major orientation components of the oxide formed on Zr-2.5 Nb were (10-3) [0-10] and (10-3)[301] while (10-3) fiber was formed on Zircaloy-4. No significant change in texture was found in either alloy when increasing the thickness of the oxide film. The phases present in the film were determined and their evolution with the exposure time was followed. The results indicated that the tetragonal volume fraction decreased with increasing the thickness of the oxide layers of both materials. The tetragonal volume fraction of Zircaloy-4 was higher than that of Zr-2.5 Nb for the same oxide thickness. (author)

Condition Based Maintenance of Space Exploration Vehicles Using Structural Health Monitoring, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — Acellent Technologies proposes to develop an autonomous and automated diagnostic system for condition based maintenance (CBM) of safety critical structures for space...

Action detection by double hierarchical multi-structure space-time statistical matching model

Science.gov (United States)

Han, Jing; Zhu, Junwei; Cui, Yiyin; Bai, Lianfa; Yue, Jiang

2018-03-01

Aimed at the complex information in videos and low detection efficiency, an actions detection model based on neighboring Gaussian structure and 3D LARK features is put forward. We exploit a double hierarchical multi-structure space-time statistical matching model (DMSM) in temporal action localization. First, a neighboring Gaussian structure is presented to describe the multi-scale structural relationship. Then, a space-time statistical matching method is proposed to achieve two similarity matrices on both large and small scales, which combines double hierarchical structural constraints in model by both the neighboring Gaussian structure and the 3D LARK local structure. Finally, the double hierarchical similarity is fused and analyzed to detect actions. Besides, the multi-scale composite template extends the model application into multi-view. Experimental results of DMSM on the complex visual tracker benchmark data sets and THUMOS 2014 data sets show the promising performance. Compared with other state-of-the-art algorithm, DMSM achieves superior performances.

Investigation of the La2O3-Nb2O5-WO3 ternary phase diagram: Isolation and crystal structure determination of the original La3NbWO10 material

KAUST Repository

Vu, T.D.

2015-05-23

In the course of the exploration of the La2O3-WO3-Nb2O5 ternary phase diagram, a new compound with the formula La3NbWO10 was discovered. Its structure was determined from a combination of powder X-ray and neutron diffraction data. It crystallizes in the tetragonal space group P42/nmc (no. 137) with the lattice parameters: a=10.0807(1) Å; c=12.5540(1) Å. The structure is built up from infinite ribbons of octahedra (W/Nb)O5 which are perpendicular to each other, lanthanum ions being distributed around these ribbons. The electrical properties of this compound were investigated on sintered pellets by means of complex impedance spectroscopy. © 2015 Elsevier Inc. All rights reserved.

Phase space interrogation of the empirical response modes for seismically excited structures

Science.gov (United States)

Paul, Bibhas; George, Riya C.; Mishra, Sudib K.

2017-07-01

Conventional Phase Space Interrogation (PSI) for structural damage assessment relies on exciting the structure with low dimensional chaotic waveform, thereby, significantly limiting their applicability to large structures. The PSI technique is presently extended for structure subjected to seismic excitations. The high dimensionality of the phase space for seismic response(s) are overcome by the Empirical Mode Decomposition (EMD), decomposing the responses to a number of intrinsic low dimensional oscillatory modes, referred as Intrinsic Mode Functions (IMFs). Along with their low dimensionality, a few IMFs, retain sufficient information of the system dynamics to reflect the damage induced changes. The mutually conflicting nature of low-dimensionality and the sufficiency of dynamic information are taken care by the optimal choice of the IMF(s), which is shown to be the third/fourth IMFs. The optimal IMF(s) are employed for the reconstruction of the Phase space attractor following Taken's embedding theorem. The widely referred Changes in Phase Space Topology (CPST) feature is then employed on these Phase portrait(s) to derive the damage sensitive feature, referred as the CPST of the IMFs (CPST-IMF). The legitimacy of the CPST-IMF is established as a damage sensitive feature by assessing its variation with a number of damage scenarios benchmarked in the IASC-ASCE building. The damage localization capability, remarkable tolerance to noise contamination and the robustness under different seismic excitations of the feature are demonstrated.

Multivariate time series with linear state space structure

CERN Document Server

Gómez, Víctor

2016-01-01

This book presents a comprehensive study of multivariate time series with linear state space structure. The emphasis is put on both the clarity of the theoretical concepts and on efficient algorithms for implementing the theory. In particular, it investigates the relationship between VARMA and state space models, including canonical forms. It also highlights the relationship between Wiener-Kolmogorov and Kalman filtering both with an infinite and a finite sample. The strength of the book also lies in the numerous algorithms included for state space models that take advantage of the recursive nature of the models. Many of these algorithms can be made robust, fast, reliable and efficient. The book is accompanied by a MATLAB package called SSMMATLAB and a webpage presenting implemented algorithms with many examples and case studies. Though it lays a solid theoretical foundation, the book also focuses on practical application, and includes exercises in each chapter. It is intended for researchers and students wor...

Space structures, power, and power conditioning; Proceedings of the Meeting, Los Angeles, CA, Jan. 11-13, 1988

International Nuclear Information System (INIS)

Askew, R.F.

1988-01-01

Various papers on space structures, power, and power conditioning are presented. Among the topics discussed are: heterogeneous gas core reaction for space nuclear power, pulsed gas core reactor for burst power, fundamental considerations of gas core reactor systems, oscillating thermionic conversion for high-density space power, thermoelectromagnetic pumps for space nuclear power systems, lightweight electrochemical converter for space power applications, ballistic acceleration by superheated hydrogen, laser-induced current switching in gaseous discharge, electron-beam-controlled semiconductor switches, laser-controlled semiconductor closing and opening switch. Also addressed are: semiconductor-metal eutectic composites for high-power switching, optical probes for the characterization of surface breakdown, 40 kV/20 kA pseudospark switch for laser applications, insulation direction for high-power space systems, state space simulation of spacecraft power systems, structural vibration of space power station systems, minimum-time control of large space structures, novel fusion reaction for space power and propulsion, repetition rate system evaluations, cryogenic silicon photoconductive switches for high-power lasers, multilevel diamondlike carbon capacitor structure, surface breakdown of prestressed insulators, C-Mo and C-Zr alloys for space power systems, magnetic insulation for the space environment

Structural alphabets derived from attractors in conformational space

Directory of Open Access Journals (Sweden)

Kleinjung Jens

2010-02-01

Full Text Available Abstract Background The hierarchical and partially redundant nature of protein structures justifies the definition of frequently occurring conformations of short fragments as 'states'. Collections of selected representatives for these states define Structural Alphabets, describing the most typical local conformations within protein structures. These alphabets form a bridge between the string-oriented methods of sequence analysis and the coordinate-oriented methods of protein structure analysis. Results A Structural Alphabet has been derived by clustering all four-residue fragments of a high-resolution subset of the protein data bank and extracting the high-density states as representative conformational states. Each fragment is uniquely defined by a set of three independent angles corresponding to its degrees of freedom, capturing in simple and intuitive terms the properties of the conformational space. The fragments of the Structural Alphabet are equivalent to the conformational attractors and therefore yield a most informative encoding of proteins. Proteins can be reconstructed within the experimental uncertainty in structure determination and ensembles of structures can be encoded with accuracy and robustness. Conclusions The density-based Structural Alphabet provides a novel tool to describe local conformations and it is specifically suitable for application in studies of protein dynamics.

Structural and superconducting properties of oxygen-deficient NdBa sub 2 Cu sub 3 O sub 7 minus. delta

Energy Technology Data Exchange (ETDEWEB)

Shaked, H. (Nuclear Research Center-Negev, Post Office Box 9001, Beer Sheva, Israel (IL) Ben Gurion University of the Negev, Post Office Box 653, Beer Sheva, Israel (IL)); Veal, B.W.; Faber, J. Jr.; Hitterman, R.L.; Balachandran, U.; Tomlins, G.; Shi, H.; Morss, L.; Paulikas, A.P. (Argonne National Laboratory, Argonne, Illinois 60439 (USA))

1990-03-01

Neutron diffraction was used to determine the structural properties of oxygen deficient NdBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} for 0.09{lt}{delta}{lt}0.74. It was found that superconductivity disappears at the orthorhombic-to-tetragonal phase transition which occurs at {delta}{sub {ital O}{ital T}}=0.45. Structural parameters vary smoothly with {delta} but exhibit a change in slope at the orthorhombic-to-tetragonal transition. The structural properties exhibit the same features found in YBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} where {delta}{sub {ital O}{ital T}}=0.65. It is shown that the repulsion energy of oxygen atoms in the O(1) and O(5) sites in NdBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} is smaller than in YBa{sub 2}Cu{sub 3}O{sub 7{minus}{delta}}. This lower repulsion energy stabilizes the orthorhombic phase at lower values of {delta}. It is argued that the disappearance of superconductivity at the orthorhombic-to-tetragonal transition is an inherent property of the {ital R}Ba{sub 2}Cu{sub 3}O{sub 7{minus}{delta}} ({ital R} denotes rare earth) system.

Microstructure, crystal structure and electrical properties of Cu0.1Ni0.8Co0.2Mn1.9O4 ceramics obtained at different sintering conditions

International Nuclear Information System (INIS)

Bodak, O.; Akselrud, L.; Demchenko, P.; Kotur, B.; Mrooz, O.; Hadzaman, I.; Shpotyuk, O.; Aldinger, F.; Seifert, H.; Volkov, S.; Pekhnyo, V.

2002-01-01

Details of the formation of Cu 0.1 Ni 0.8 Co 0.2 Mn 1.9 O 4 ceramics under different sintering conditions have been studied by optical microscopy, scanning electron microscopy (SEM), electron probe and energy dispersive spectroscopy (EDX) microanalyses, X-ray diffraction (XRD) and electrical resistivity measurements. Microstructure studies of samples sintered at 1170 deg. C for 1 h indicated the presence of a secondary phase besides the main spinel phase with modified composition. XRD measurements showed that the spinel phase exhibits a tetragonally distorted spinel structure (space group I4 1 /amd, a=5.9410(5) A, c=8.4196(15) A). The secondary phase (solid solution based on NiO) crystallizes with the NaCl-type structure (space group Fm3-bar m, a=4.1872(3) A). The content of the secondary phase in ceramics is 10.61 mass%. For NiMn 2 O 4 ceramics, prepared under the same sintering conditions, the decomposition with Ni 1-x Mn x O solid solution (NaCl-type structure) and spinel phase formation have been observed. The tetragonal modification of the spinel phase for NiMn 2 O 4 ceramics is more preferable (space group I4 1 /amd, a=5.9764(5) A, c=8.4201(8) A). The distribution of atoms in the structure has been proposed for both ceramics. According to XRD results the Cu 0.1 Ni 0.8 Co 0.2 Mn 1.9 O 4 ceramic samples, sintered at 920 deg. C for 8 h (program 1), at 920 deg. C for 8 h and at 750 deg. C for 24 h (program 2), at 920 deg. C for 8 h, at 1200 deg. C for 1 h and at 920 deg. C for 24 h (program 3) and at 920 deg. C for 8 h, at 1200 deg. C for 1 h, at 920 deg. C for 24 h and at 750 deg. C for 48 h (program 4), contain a single phase with the cubic spinel structure (space group Fd3-bar m). Small residuals of the secondary phase for the ceramics, prepared via programs 3 and 4, have been observed by SEM investigations. The structure transformations of the spinel phase for Cu 0.1 Ni 0.8 Co 0.2 Mn 1.9 O 4 ceramics sintered at 1170 deg. C are attributed to a Jahn

Protocol of thermal treatments for the recovery of tetragonal phase in infrastructures of dental prostheses base of ZrO_2 (3-Y_2O_3) mills in CAD / CAM systems or panthories

International Nuclear Information System (INIS)

Simba, B.G.; Ferreira, B.; Santos, C.

2011-01-01

ZrO_2(3%Y_2O_3) bioceramics are used as dental materials mainly as prosthesis components, because present high mechanical properties and translucence. The use of CAD/CAM machining technique needs final grinding which promotes tetragonal monoclinic transformation reducing the reliability of this ceramic. In this work, ZrO_2(3%Y_2O_3) ceramics were sintered at 1450-0h, 1530-2h or 1600-4h and characterized. Different heat-treatment (400-1200 deg C) are proposed aiming the recuperation of the tetragonal crystalline phase. (author)

Wear behavior of tetragonal zirconia polycrystal versus titanium and titanium alloy

International Nuclear Information System (INIS)

Kanbara, Tsunemichi; Yajima, Yasutomo; Yoshinari, Masao

2011-01-01

The aim of this study was to clarify the influence of tetragonal zirconia polycrystal (TZP) on the two-body wear behavior of titanium (Ti). Two-body wear tests were performed using TZP, two grades of cp-Ti or Ti alloy in distilled water, and the cross-sectional area of worn surfaces was measured to evaluate the wear behavior. In addition, the surface hardness and coefficient of friction were determined and an electron probe microanalysis performed to investigate the underlying mechanism of wear. The hardness of TZP was much greater than that of Ti. The coefficient of friction between Ti and Ti showed a higher value than the Ti/TZP combination. Ti was more susceptible to wear by both TZP and Ti than TZP, indicating that the mechanism of wear between TZP and Ti was abrasive wear, whereas that between Ti and Ti was adhesive wear. No remarkable difference in the amount of wear in Ti was observed between TZP and Ti as the opposite material, despite the hardness value of Ti being much smaller than that of TZP. (communication)

Theoretical study of phase forming of NaZn sub 1 sub 3 -type rare-earth intermetallics

CERN Document Server

Chang Hong; Liang Jing Kui; Rao Guang Hui

2003-01-01

By using the interatomic pair potential obtained with the lattice inversion method, the stability of RT sub 1 sub 3 sub - sub x M sub x (R = La, Ce, Pr and Nd; T=Co and Fe; M=Si, Al, Cr, V and Ti) of the NaZn sub 1 sub 3 type and its derivative structure are studied. The structural transition of LaT sub 1 sub 3 sub - sub x Si sub x (T=Co and Fe) between the cubic one with the space group Fm3c and the tetragonal one with I4/mcm is imitated from the viewpoint of energy. As for the function of the third elements, Al and Si are beneficial to the phase stability of RT sub 1 sub 3 sub - sub x M sub x , whereas Cr, Ti and V are unfavourable to the stability. In the calculation, the range of x, with which RT sub 1 sub 3 sub - sub x M sub x could crystallize in the cubic or tetragonal structures, agrees with the experiments very well. The calculated crystallographic parameters coincide with the experimental observation. In the cubic structure, Si and Al prefer the 96i site, and in the tetragonal structure Si first occ...

Broken symmetry within crystallographic super-spaces: structural and dynamical aspects

International Nuclear Information System (INIS)

Mariette, Celine

2013-01-01

Aperiodic crystals have the property to possess long range order without translational symmetry. These crystals are described within the formalism of super-space crystallography. In this manuscript, we will focus on symmetry breaking which take place in such crystallographic super-space groups, considering the prototype family of n-alkane/urea. Studies performed by X-ray diffraction using synchrotron sources reveal multiple structural solutions implying or not changes of the dimension of the super-space. Once the characterization of the order parameter and of the symmetry breaking is done, we present the critical pre-transitional phenomena associated to phase transitions of group/subgroup types. Coherent neutron scattering and inelastic X-ray scattering allow a dynamical analysis of different kind of excitations in these materials (phonons, phasons). The inclusion compounds with short guest molecules (alkane C n H 2n+2 , n varying from 7 to 13) show at room temperature unidimensional 'liquid-like' phases. The dynamical disorder along the incommensurate direction of these materials generates new structural solutions at low temperature (inter-modulated monoclinic composite, commensurate lock-in). (author) [fr

Characterization of a Diamond Ground Y-TZP and Reversion of the Tetragonal to Monoclinic Transformation.

Science.gov (United States)

Candido, L M; Fais, Lmg; Ferreira, E B; Antonio, S G; Pinelli, Lap

To characterize the surface of an yttria-stabilized zirconia (Y-TZP) ceramic after diamond grinding in terms of its crystalline phase, morphology, mean roughness (Ra), and wettability as well as to determine a thermal treatment to reverse the resulting tetragonal to monoclinic (t-m) transformation. Y-TZP specimens were distributed into different groups according to the actions (or no action) of grinding and irrigation. Grinding was accomplished using a diamond stone at a low speed. The samples were characterized by x-ray diffraction (XRD), scanning electron microscopy, goniometry, and profilometry. In situ high-temperature XRD was used to determine an annealing temperature to reverse the t-m transformation. Ra was submitted to the Kruskal-Wallis test, followed by the Dunn test (α=0.05). The volume fraction of the monoclinic phase and contact angle were submitted to one-way analysis of variance, followed by the Tukey test (α=0.05). Monoclinic zirconia was observed on the surface of samples after dry and wet grinding with a diamond stone. The volume fraction of the monoclinic phase was smaller on the dry ground samples (3.6%±0.3%) than on the wet ground samples (5.6%±0.3%). High-temperature XRD showed reversion of the t-m phase transformation, which started at 700°C and completed at 800°C in a conventional oven. Grinding with a diamond stone partially transformed the crystalline phase on the surface of a Y-TZP ceramic from tetragonal to monoclinic zirconia while simultaneously increasing the surface roughness and wettability. The t-m transformation could be reversed by heat treatment at 800°C or 900°C for 60 minutes or 1000°C for 30 minutes.

Structural Design and Analysis of a Rigidizable Space Shuttle Experiment

National Research Council Canada - National Science Library

Holstein

2004-01-01

.... Once in space, the experiment will inflate and rigidize three composite structures and perform a vibration analysis on each by exciting the tubes using piezoelectric patches and collecting data via an accelerometer...

[In vitro evaluation of low-temperature aging effects of Y2O3 stabilized tetragonal zirconia polycrystals dental ceramics].

Science.gov (United States)

Yi, Yuan-fu; Liu, Hong-chen; Wang, Chen; Tian, Jie-mo; Wen, Ning

2008-03-01

To investigate the influence of in vitro low-temperature degradation (LTD) treatment on the structural stability of 5 kinds of Y2O3 stabilized tetragonal zirconia polycrystals (Y-TZP) dental ceramics. TZ-3YS powder was compacted at 200 MPa using cold isostatic pressure and pre-sintered at 1050 degrees C for 2 h forming presintered blocks. Specimens were sectioned into 15 mm x 15 mm x 1.5 mm slices from blocks of TZ-3YS, Vita In-Ceram YZ, Ivoclar, Cercon Smart, and Kavo Y-TZP presintered blocks, 18 slices for each brand, and then densely sintered. Specimens were divided into 6 groups and subjected to an accelerated aging test carried out in an autoclave in steam at 134 degrees C, 0.2 MPa, for 0, 1, 2, 3, 4, and 5 h. X-ray diffraction (XRD) was used to identify crystal phases and relative content of monoclinic phase was calculated. Specimens for three-point bending test were fabricated using TZ-3YS ceramics according to the ISO 6872 standard and bending strength was tested before and after aging. The polished and aging specimens of TZ-3YS and Cercon Smart zirconia ceramics were observed by atomic force microscopy (AFM) to evaluate surface microstructure. Tetragonal-to-monoclinic phase transformation was detected for specimens of TZ-3YS, Vita In-Ceram YZ, Ivoclar, and Kavo zirconia ceramics except for Cercon Smart ceramics after aging, and the relative content of monoclinic phase was increasing with the prolonged aging time. TZ-3YS was the most affected material, Kavo took the second, and Vita and Ivoclar were similar. Aging had no significant negative effects on flexural strength of TZ-3YS with average bending strength being over 1100 MPa. The nucleation and growth of monoclinic phase were detected by AFM in surface of Cercon Smart zirconia in which monoclinic phase was not detected by XRD. The results suggest that LTD of dental Y-TZP is time dependent, but the aging test does not reduce the flexural strength of TZ-3YS. The long-term clinical serviceability of dental

Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er(3+) centres in YVO4 and ScVO4.

Science.gov (United States)

Chai, Rui-Peng; Hao, Dan-Hui; Kuang, Xiao-Yu; Liang, Liang

2015-11-05

The dependences of the EPR parameters on the local distortion parameters Δθ and ΔR as well as the crystal-field parameters have been studied by diagonalizing the 364×364 complete energy matrices for a tetragonal Er(3+) centre in the YVO4 and ScVO4 crystals. The results show that the local distortion angle Δθ and the fourth-order crystal-field parameter Ā4 are most sensitive to the EPR g-factors g// and g⊥, whereas the local distortion length ΔR and the second-order parameter Ā2 are less sensitive to the g-factors. Furthermore, we found that the abnormal EPR g-factors for the Er(3+) ion in the ScVO4 may be ascribed to the stronger nephelauxetic effect and covalent bonding effect, as a result of an expanded local distortion for the Er(3+) centre in the ScVO4 crystal. Simultaneously, the contributions of the J-J mixing effects from the terms of excited states to the EPR parameters have been evaluated quantitatively. Copyright © 2015 Elsevier B.V. All rights reserved.

X-ray diffraction analysis of stan nite, wurtz-stan nite and pseudo-cubic quaternary compounds by Rietveld method

Energy Technology Data Exchange (ETDEWEB)

Quintero, M.; Quintero, E.; Moreno, E.; Alvarez, S.; Rincon, C.; Grima, P.; Bocaranda, P.; Rivero, D. [Universidad de Los Andes, Centro de Estudios de Semiconductores, 5101 Merida (Venezuela, Bolivarian Republic of); Marquina, J. [Universidad de Los Andes, Centro de Estudios Avanzados en Optica, 5101 Merida (Venezuela, Bolivarian Republic of); Henao, J. A.; Macias, M. A., E-mail: mquinterg@gmail.com [Universidad Industrial de Santander, Facultad de Ciencias, Escuela de Quimica, Grupo de Investigacion en Quimica Estructural, Apdo. Aereo 678, Bucaramanga (Colombia)

2014-07-01

Room temperature X-ray powder diffraction measurements were carried out on nine polycrystalline samples of the Cu{sub 2}B{sup II}C{sup IV}X{sub 4} (B=Mn, or Fe, or Co; C=Si, or Ge, or Sn; X=S, or Se or Te) magnetic semiconductor compounds. The diffraction patterns were used to show the equilibrium conditions and to derive crystalline parameters values. The results showed that four of these compounds have a tetragonal stan nite structure with space group 142 m(N{sup o} 121), two and orthorhombic wurtz-stan nite structure with space group Pmn2{sub 1}(N{sup o} 31) and three of them and orthorhombic pseudo-cubic structure with space group F222 (N{sup o} 22). In each case, the structure was refined using the Rietveld method. When the obtained atomic parameter values for the tetragonal compounds were plotted as a function of molecular weight W, it was found that the values of the atomic positions, the cation-anion bond distances, tetragonal distortion and internal distortion of the compounds containing S and /or Se lay on different lines. Also, it was found that when the experimental points of the cation-anion bond distances d{sub Cu-VI}, d{sub II-VI} and d{sub IV-VI} were plotted against the effective lattice parameter a{sub c} = (V/N){sup 1/3}, a linear variation of these distances with a{sub c} was obtained. Values of the ionic energy gap C{sub i} and homopolar energy gap E{sub h} using the Phillips-Van Vechten scheme, with the present experimental crystallographic results as well as using the atomic data, were determined. It was found that the observed and predicted values of C{sub i} and E{sub h} lie on the same straight line. (Author)

Determination of the structural phase and octahedral rotation angle in halide perovskites

Science.gov (United States)

dos Reis, Roberto; Yang, Hao; Ophus, Colin; Ercius, Peter; Bizarri, Gregory; Perrodin, Didier; Shalapska, Tetiana; Bourret, Edith; Ciston, Jim; Dahmen, Ulrich

2018-02-01

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurement of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). The approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.

The crystal structures and powder diffraction patterns of the uranium tellurides

Energy Technology Data Exchange (ETDEWEB)

Snyder, R.L. (State Univ. of New York, Alfred, NY (USA). Inst. of Ceramic Superconductivity); Nichols, M.C.; Boehme, D.R. (Sandia National Labs., Livermore, CA (USA))

1990-10-03

A critical review of all of the reported structures and powder diffraction patterns in the uranium telluride system has been undertaken. Structures that are correct: Cubic -- UTe: no experimental pattern exists. Retain calculated 15--865. Cubic --U{sub 3}Te{sub 4}: retain the poor quality 12--610 but adopt the pattern calculated here. Cubic U{sub 2}Te{sub 3}: no experimental pattern exists. Adopt pattern calculated here. Orthorhombic UTe{sub 2}: Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Monoclinic {alpha}UTe{sub 3} Adopt the new pattern of Boehme et al. Orthorhombic {beta}UTe{sub 3}: Adopt pattern calculated here. Orthorhombic UTe{sub 5}: Adopt the new pattern of Boehme et al. Structures in need of refinement: Orthorhombic U{sub 2}Te{sub 3}:Adopt pattern calculated here over 34--807. Hexagonal U{sub 7}Te{sub 12}: Adopt pattern calculated here but retain 24--1368. Orthorhombic UTe{sub 1.78}: Adopt pattern calculated here and retain our modified 21--1404 reported for U{sub 4}Te{sub 7}. Orthorhombic UTe{sub 2.5}: Adopt pattern calculated here. Orthorhombic UTe{sub 3.4}: Accept recent pattern of Boehme et al. Phases for which no structures or reliable patterns exist: Orthorhombic U{sub 3}Te{sub 4}: no published pattern. Tetragonal U{sub 3}Te{sub 5}: three patterns 21--1407, 34--766 and 34--896 exit but all are of very poor quality. Phases which probably do not exist: Tetragonal UTe{sub 1.78}, Tetragonal UTe{sub 2}, Cubic UTe{sub 2} U{sub 3}Te{sub 7}(21--1402), U{sub 3}Te{sub 8}(21--1406).

Crystal structure of red lead titanate thin films

Energy Technology Data Exchange (ETDEWEB)

Bursill, L.A.; Peng, J.L.; Jiang, B. [Melbourne Univ., Parkville, VIC (Australia). School of Physics; Li, X. [Jilin Univ., Changchun, JL (China). Dept of Chemistry

1998-09-01

Orange-red lead titanate thin films are examined by high-resolution transmission electron microscopy and diffraction. It is remarkable that the structure is based on that of tetragonal-tungsten-bronze (TTB) rather than perovskite-type. The chemical basis for this result is examined. It is deduced that the TTB structure is stabilized by inclusion of hydroxyl ions during synthesis by a sol-gel route involving hydrolysis of n-Butyl titanate 7 refs., 1 tab., 4 figs.

Combined mode I-mode II fracture of 12-mol%-ceria-doped tetragonal zirconia polycrystalline ceramic

International Nuclear Information System (INIS)

Tikare, V.; Choi, S.R.

1997-01-01

The mode I, mode II, and combined mode I-mode II fracture behavior of ceria-doped tetragonal zirconia polycrystalline (Ce-TZP) ceramic was studied. The single-edge-precracked-beam (SEPB) samples were fractured using the asymmetric four-point-bend geometry. The ratio of mode I to mode II loading was varied by varying the degree of asymmetry in the four-point-bend geometry. The minimum strain energy density theory best described the mixed-mode fracture behavior of Ce-TZP with the mode I fracture toughness, K IC = 8.2 ± 0.6 MPa·m 1/2 , and the mode II fracture toughness, K IIC = 8.6 ± 1.3 MPa·m 1/2

A new topology for curved space--time which incorporates the causal, differential, and conformal structures

International Nuclear Information System (INIS)

Hawking, S.W.; King, A.R.; McCarthy, P.J.

1976-01-01

A new topology is proposed for strongly causal space--times. Unlike the standard manifold topology (which merely characterizes continuity properties), the new topology determines the causal, differential, and conformal structures of space--time. The topology is more appealing, physical, and manageable than the topology previously proposed by Zeeman for Minkowski space. It thus seems that many calculations involving the above structures may be made purely topological

Classification of proteins: available structural space for molecular modeling.

Science.gov (United States)

Andreeva, Antonina

2012-01-01

The wealth of available protein structural data provides unprecedented opportunity to study and better understand the underlying principles of protein folding and protein structure evolution. A key to achieving this lies in the ability to analyse these data and to organize them in a coherent classification scheme. Over the past years several protein classifications have been developed that aim to group proteins based on their structural relationships. Some of these classification schemes explore the concept of structural neighbourhood (structural continuum), whereas other utilize the notion of protein evolution and thus provide a discrete rather than continuum view of protein structure space. This chapter presents a strategy for classification of proteins with known three-dimensional structure. Steps in the classification process along with basic definitions are introduced. Examples illustrating some fundamental concepts of protein folding and evolution with a special focus on the exceptions to them are presented.

Cryoprotection properties of salts of organic acids: a case study for a tetragonal crystal of HEW lysozyme.

Science.gov (United States)

Bujacz, Grzegorz; Wrzesniewska, Blanka; Bujacz, Anna

2010-07-01

Currently, the great majority of the data that are used for solving macromolecular structures by X-ray crystallography are collected at cryogenic temperatures. Selection of a suitable cryoprotectant, which ensures crystal stability at low temperatures, is critical for the success of a particular diffraction experiment. The effectiveness of salts of organic acids as potential cryoprotective agents is presented in the following work. Sodium formate, acetate, malonate and citrate were tested, as were sodium potassium tartrate and acetate in the form of potassium and ammonium salts. For each salt investigated, the minimal concentration that was required for successful cryoprotection was determined over the pH range 4.5-9.5. The cryoprotective ability of these organic salts depends upon the number of carboxylic groups; the lowest concentration required for cryoprotection was observed at neutral pH. Case-study experiments conducted using the tetragonal form of hen egg-white lysozyme (HEWL) confirmed that salts of organic acids can successfully act as cryoprotective agents of protein crystals grown from high concentrations of inorganic salts. When crystals are grown from solutions containing a sufficient concentration of organic acid salts no additional cryoprotection is needed as the crystals can safely be frozen directly from the crystallizing buffers.

Group structure and group process for effective space station astronaut teams

Science.gov (United States)

Nicholas, J. M.; Kagan, R. S.

1985-01-01

Space Station crews will encounter new problems, many derived from the social interaction of groups working in space for extended durations. Solutions to these problems must focus on the structure of groups and the interaction of individuals. A model of intervention is proposed to address problems of interpersonal relationships and emotional stress, and improve the morale, cohesiveness, and productivity of astronaut teams.

Collapsed tetragonal phase as a strongly covalent and fully nonmagnetic state: Persistent magnetism with interlayer As-As bond formation in Rh-doped Ca0 .8Sr0 .2Fe2As2

Science.gov (United States)

Zhao, K.; Glasbrenner, J. K.; Gretarsson, H.; Schmitz, D.; Bednarcik, J.; Etter, M.; Sun, J. P.; Manna, R. S.; Al-Zein, A.; Lafuerza, S.; Scherer, W.; Cheng, J. G.; Gegenwart, P.

2018-02-01

A well-known feature of the CaFe2As2 -based superconductors is the pressure-induced collapsed tetragonal phase that is commonly ascribed to the formation of an interlayer As-As bond. Using detailed x-ray scattering and spectroscopy, we find that Rh-doped Ca0.8Sr0.2Fe2As2 does not undergo a first-order phase transition and that local Fe moments persist despite the formation of interlayer As-As bonds. Our density functional theory calculations reveal that the Fe-As bond geometry is critical for stabilizing magnetism and the pressure-induced drop in the c lattice parameter observed in pure CaFe2As2 is mostly due to a constriction within the FeAs planes. The collapsed tetragonal phase emerges when covalent bonding of strongly hybridized Fe 3 d and As 4 p states completely wins out over their exchange splitting. Thus the collapsed tetragonal phase is properly understood as a strong covalent phase that is fully nonmagnetic with the As-As bond forming as a by-product.

Guiding exploration in conformational feature space with Lipschitz underestimation for ab-initio protein structure prediction.

Science.gov (United States)

Hao, Xiaohu; Zhang, Guijun; Zhou, Xiaogen

2018-04-01

Computing conformations which are essential to associate structural and functional information with gene sequences, is challenging due to the high dimensionality and rugged energy surface of the protein conformational space. Consequently, the dimension of the protein conformational space should be reduced to a proper level, and an effective exploring algorithm should be proposed. In this paper, a plug-in method for guiding exploration in conformational feature space with Lipschitz underestimation (LUE) for ab-initio protein structure prediction is proposed. The conformational space is converted into ultrafast shape recognition (USR) feature space firstly. Based on the USR feature space, the conformational space can be further converted into Underestimation space according to Lipschitz estimation theory for guiding exploration. As a consequence of the use of underestimation model, the tight lower bound estimate information can be used for exploration guidance, the invalid sampling areas can be eliminated in advance, and the number of energy function evaluations can be reduced. The proposed method provides a novel technique to solve the exploring problem of protein conformational space. LUE is applied to differential evolution (DE) algorithm, and metropolis Monte Carlo(MMC) algorithm which is available in the Rosetta; When LUE is applied to DE and MMC, it will be screened by the underestimation method prior to energy calculation and selection. Further, LUE is compared with DE and MMC by testing on 15 small-to-medium structurally diverse proteins. Test results show that near-native protein structures with higher accuracy can be obtained more rapidly and efficiently with the use of LUE. Copyright © 2018 Elsevier Ltd. All rights reserved.

Crystallographic and electronic structure of the Ca{sub 2}TiMnO{sub 6} double perovskite

Energy Technology Data Exchange (ETDEWEB)

López, J.P. Garzón [Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Grupo de Estudios de Materiales – GEMA, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Cardona, R. [Grupo de Estudios de Materiales – GEMA, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Santos, A. Sarmiento [Grupo de Superficies, Electroquímica y Corrosión, Universidad Pedagógica y Tecnológica de Colombia, Tunja (Colombia); Téllez, D.A. Landínez [Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia); Roa-Rojas, J., E-mail: jroar@unal.edu.co [Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997 Bogotá DC (Colombia)

2014-12-15

In this work, we report synthesis and crystalline structure study of the Ca{sub 2}TiMnO{sub 6} complex perovskite, by X-ray diffraction experiments and through the application of the Rietveld refinement using the GSAS code. Results revealed the crystallization of the system in a tetragonal perovskite with the characteristic structure given by I4/m (#87) space group and lattice parameters a=5.339(4) Å and c=7.736(6) Å. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system, by the Density Functional Theory (DFT) and using the Full-potential Linearized Augmented Plane Waves (FP-LAPW) method. The exchange-correlation potential was treated using the Generalized Gradient Approximation (GGA). All calculations were carried-out using spin polarization. For the up spin orientation the compound has a semiconducting behavior and for down spin polarization it behaves like a conductor. The calculated effective magnetic moment in cell was 4.02 μ{sub B}, which is close to the expected value calculated from Hund's rules.

On the crystal structure of Z-phase Cr(V,Nb)N

DEFF Research Database (Denmark)

Danielsen, Hilmar Kjartansson; Hald, John; Grumsen, Flemming Bjerg

2006-01-01

The Z-phase Cr(YNb)N particles in various 9 to 12 pct Cr creep-resistant steels were investigated with electron diffraction, energy dispersive spectroscopy (EDS), and electron energy loss spectroscopy(EELS). In addition to the well-known tetragonal crystal structure for Z phase, a cubic crystal s...

Structural and magnetic properties of Gd1-xPrxMn2Si2 silicides

International Nuclear Information System (INIS)

Kilic, A.; Kervan, S.; Gencer, A.

2004-01-01

X-ray powder diffraction, AC susceptibility and differential scanning calorimetry (DSC) studies were performed on the polycrystalline Gd 1-x Pr x Mn 2 Si 2 (0≤x≤1) compounds. All compounds investigated crystallize in the body-centred tetragonal ThCr 2 Si 2 -type structure with the space group I4/mmm. Substitution of Pr for Gd leads to a linear increase of the lattice constants and the unit cell volume. The lattice constants and the unit cell volume obey Vegard's law. At the Curie temperature T C (Gd), the Gd sublattice orders and reconfigures the ordering in the Mn sublattice. This temperature becomes depressed and disappears with increasing Pr content x. The Neel temperature T N (Mn) determined by DSC technique decreases linearly with increasing Pr content x. The results are summarized in the x-T magnetic phase diagram

Description of symmetry of magnetic structures by representations of space groups. [Tables, projecton operator methods

Energy Technology Data Exchange (ETDEWEB)

Sikora, W

1974-10-15

A description of magnetic structures based on the use of representations of space groups is given. Representations of the space groups were established for each compound on the basis of experimental data by the method of projection operators. The compounds contained in the list are collected according to crystal systems, alphabetically within each system. The description of each compound consists of the four parts. The first part contain the chemical symbol of the compound, the second its space group. The next part contains the chemical symbol of the magnetic atom and its positions in Wychoff notation with the number of equivalent positions in the crystal unit cell. The main description of a compound magnetic structure is given in the fourth part. It contains: K vector defined in the reciprocal space, the representation according to which a magnetic structure is transformed and the axial vector function S which describes the magnetic structure.

Protocol of thermal treatments for the recovery of tetragonal phase in infrastructures of dental prostheses base of ZrO{sub 2} (3-Y{sub 2}O{sub 3}) mills in CAD / CAM systems or panthories; Protocolo de tratamentos termicos visando recuperacao da fase tetragonal em infraestruturas de proteses dentarias a base de ZrO{sub 2}(3-Y{sub 2}O{sub 3}) fresadas em sistemas CAD/CAM ou pantografos

Energy Technology Data Exchange (ETDEWEB)

Simba, B.G.; Ferreira, B.; Santos, C. [Universidade de Sao Paulo (EEL/USP), Lorena, SP (Brazil). Escola de Engenharia; Costa, L. [Centro Universitario de Volta Redonda (MeMAT/UNIFOA), RJ (Brazil). Pro-Reitoria de Pesquisa e Extensao; Sa, L.F.C. de, E-mail: brgalvao@yahoo.com.br [PROTMAT Materiais Avancados, Volta Redonda, RJ (Brazil)

2011-07-01

ZrO{sub 2}(3%Y{sub 2}O{sub 3}) bioceramics are used as dental materials mainly as prosthesis components, because present high mechanical properties and translucence. The use of CAD/CAM machining technique needs final grinding which promotes tetragonal monoclinic transformation reducing the reliability of this ceramic. In this work, ZrO{sub 2}(3%Y{sub 2}O{sub 3}) ceramics were sintered at 1450-0h, 1530-2h or 1600-4h and characterized. Different heat-treatment (400-1200 deg C) are proposed aiming the recuperation of the tetragonal crystalline phase. (author)

Topology optimization and digital assembly of advanced space-frame structures

DEFF Research Database (Denmark)

Søndergaard, Asbjørn; Amir, Oded; Michael, Knauss

2014-01-01

this paper presents a novel method for integrated design, optimization and fabrication of optimized space-frame structures in an autonomous, digital process. Comparative numerical studies are presented, demonstrating achievable mass reduction by application of the method by comparison to equivalent...... to normative space truss designs and dimensions. As such, a principal digital fabrication and assembly scheme is developed, where an architectural design methodology relative to the described process is established, and the proposed process demonstrated through scaled digital fabrication experiments....

Ligand mediated synthesis of AgInSe2 nanoparticles with tetragonal/orthorhombic crystal phases

International Nuclear Information System (INIS)

Abazović, Nadica D.; Čomor, Mirjana I.; Mitrić, Miodrag N.; Piscopiello, Emanuela; Radetić, Tamara; Janković, Ivana A.; Nedeljković, Jovan M.

2012-01-01

Nanosized AgInSe 2 particles (d ∼ 7–25 nm) were synthesized using colloidal chemistry method at 270 °C. As solvents/surface ligands 1-octadecene, trioctylphosphine, and oleylamine were used. It was shown that choice of ligand has crucial impact not only on final crystal phase of nanoparticles, but also at mechanism of crystal growth. X-ray diffraction and TEM/HRTEM techniques were used to identify obtained crystal phases and to measure average size and shape of nanoparticles. UV/Vis data were used to estimate band-gap energies of obtained samples. It was shown that presented routes can provide synthesis of nanoparticles with desired crystal phase (tetragonal and/or orthorhombic), with band-gap energies in the range from 1.25 to 1.53 eV.

The seesaw space, a vector space to identify and characterize large-scale structures at 1 AU

Science.gov (United States)

Lara, A.; Niembro, T.

2017-12-01

We introduce the seesaw space, an orthonormal space formed by the local and the global fluctuations of any of the four basic solar parameters: velocity, density, magnetic field and temperature at any heliospheric distance. The fluctuations compare the standard deviation of a moving average of three hours against the running average of the parameter in a month (consider as the local fluctuations) and in a year (global fluctuations) We created this new vectorial spaces to identify the arrival of transients to any spacecraft without the need of an observer. We applied our method to the one-minute resolution data of WIND spacecraft from 1996 to 2016. To study the behavior of the seesaw norms in terms of the solar cycle, we computed annual histograms and fixed piecewise functions formed by two log-normal distributions and observed that one of the distributions is due to large-scale structures while the other to the ambient solar wind. The norm values in which the piecewise functions change vary in terms of the solar cycle. We compared the seesaw norms of each of the basic parameters due to the arrival of coronal mass ejections, co-rotating interaction regions and sector boundaries reported in literature. High seesaw norms are due to large-scale structures. We found three critical values of the norms that can be used to determined the arrival of coronal mass ejections. We present as well general comparisons of the norms during the two maxima and the minimum solar cycle periods and the differences of the norms due to large-scale structures depending on each period.

Cubic-tetragonal transformation and magnetic properties in copper ferrites with excess Fe/sub 2/O/sub 3/

Energy Technology Data Exchange (ETDEWEB)

Sugimoto, M [Saitama Univ., Urawa (Japan)

1977-01-01

Measurements have been performed of cubic-tetragonal transition temperatures and magnetic properties on a set of those samples of the binary system CuO-Fe/sub 2/O/sub 3/ which contain Fe/sub 2/O/sub 3/ more than stoichiometric CuFe/sub 2/O/sub 4/. A marked magnetic hardening was observed on a sample of 40CuO.60Fe/sub 2/O/sub 3/ which has been verified, through the X-ray analyses and measurements of Moessbauer spectra, to result from the precipitation of ..cap alpha..-Fe/sub 2/O/sub 3/ taking place during annealing.

Quantum theory in real Hilbert space: How the complex Hilbert space structure emerges from Poincaré symmetry

Science.gov (United States)

Moretti, Valter; Oppio, Marco

As earlier conjectured by several authors and much later established by Solèr (relying on partial results by Piron, Maeda-Maeda and other authors), from the lattice theory point of view, Quantum Mechanics may be formulated in real, complex or quaternionic Hilbert spaces only. Stückelberg provided some physical, but not mathematically rigorous, reasons for ruling out the real Hilbert space formulation, assuming that any formulation should encompass a statement of Heisenberg principle. Focusing on this issue from another — in our opinion, deeper — viewpoint, we argue that there is a general fundamental reason why elementary quantum systems are not described in real Hilbert spaces. It is their basic symmetry group. In the first part of the paper, we consider an elementary relativistic system within Wigner’s approach defined as a locally-faithful irreducible strongly-continuous unitary representation of the Poincaré group in a real Hilbert space. We prove that, if the squared-mass operator is non-negative, the system admits a natural, Poincaré invariant and unique up to sign, complex structure which commutes with the whole algebra of observables generated by the representation itself. This complex structure leads to a physically equivalent reformulation of the theory in a complex Hilbert space. Within this complex formulation, differently from what happens in the real one, all selfadjoint operators represent observables in accordance with Solèr’s thesis, and the standard quantum version of Noether theorem may be formulated. In the second part of this work, we focus on the physical hypotheses adopted to define a quantum elementary relativistic system relaxing them on the one hand, and making our model physically more general on the other hand. We use a physically more accurate notion of irreducibility regarding the algebra of observables only, we describe the symmetries in terms of automorphisms of the restricted lattice of elementary propositions of the

Effect of Mn addition on the structural and magnetic properties of Fe-Pd ferromagnetic shape memory alloys

International Nuclear Information System (INIS)

Sanchez-Alarcos, V.; Recarte, V.; Perez-Landazabal, J.I.; Gonzalez, M.A.; Rodriguez-Velamazan, J.A.

2009-01-01

The effect of Mn addition on the structural and magnetic properties of Fe-Pd ferromagnetic shape memory alloys is investigated. In particular, a complete characterization of the influence of the partial substitution of Fe by Mn has been performed on Fe 69.4-x Pd 30.6 Mn x (x = 0, 1, 2.5 and 5) alloys. The substitution of 1% Fe by Mn fully inhibits the undesirable irreversible face-centered tetragonal to body-centered tetragonal transformation without decreasing the face-centered cubic to face-centered tetragonal temperature. In addition, the substitution of 2.5% Fe by Mn gives rise to the highest thermoelastic transformation temperature observed to date in the Fe-Pd system, probably due to an increase in the valence electron concentration. The magnetocaloric effect has been evaluated in this alloy system for the first time. Nevertheless, the low values obtained suggest that the Fe-Pd alloys are not good candidates for magnetic refrigeration applications.

The structure of settlement space in a Polynesian chiefdom

International Nuclear Information System (INIS)

Weisler, M.; Kirch, P.V.

1985-01-01

A major settlement pattern study of a late prehistoric archaeological landscape on Molokaii Island, Hawaii, is summarised. The study focusses on the structure of settlement space within a 7.7 sq. km area situated along the south-central coast of Molokaii, and encompassing two traditional land units (ahupua'a), Kawela and Makakupaia Iki. Intensive survey resulted in the discovery of 499 architectural features. These features were recorded using a standardised data-base system (designed for computerised analysis using SPSS) with 37 discrete and continuous variable, including environmental data, architectural attributes, metrical data, and the presence and density of surface cultural materials. Seventy-two structural features (14 percent of the total sample) were excavated; the total excavated area of 442.5 sq. m provides the largest subsurface data base associated with an intensive settlement pattern survey in the Hawaiian Islands. The late prehistoric and largely contemporaneous nature of this sample is indicated by 13 radiocarbon age determinations, ranging from A.D. 1650-1820. The possibilities for directly applying ethnohistoric models in the analysis and interpretation of this settlement pattern are enhanced by the protohistoric age of the archaeological landscape. The structure of settlement space at Kawela and Makakupaia Iki is examined from the perspectives of several paradigms, including environmental, social, economic and semiotic. No single paradigm provides an adequate account of the variation and complexity of the settlement landscape; in consort, however, these varied perspectives contribute to an enhanced understanding of the structure of late prehistoric Hawaiian society

Structural, magnetic and electric behavior of the new Ba{sub 2}TiMoO{sub 6} material

Energy Technology Data Exchange (ETDEWEB)

Alarcon-Suesca, C.E. [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, Carrera 30 calle 45, Bogota D.C., AA 5997 (Colombia); Chemistry Department, Technische Universitaet Muenchen, Lichtenbergstrasse, D-85748 Garching (Germany); Opel, M. [Walther-Meissner-Institut, Bayerische Akademie der Wissenschaften, D-85748 Garching (Germany); TellezLandinez Tellez, D.A. [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, Carrera 30 calle 45, Bogota D.C., AA 5997 (Colombia); Roa-Rojas, J., E-mail: jroar@unal.edu.co [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, Carrera 30 calle 45, Bogota D.C., AA 5997 (Colombia)

2012-08-15

We report synthesis and characterization of the structural, morphologic and ferroelectric behavior of the complex perovskite Ba{sub 2}TiMoO{sub 6}. Samples of Ba{sub 2}TiMoO{sub 6} were synthesized through standard solid state reaction methods. Crystalline structure was studied by means of X-ray diffraction experiments and Rietveld-like analysis. Results reveal that material crystallizes in a tetragonal structure, space group P4/mnm (no. 123), with cell parameters a=3.8557 A and c=11.8678 A. The tolerance factor of perovskite was determined to be 1.04. Surface morphology was examined using Scanning Electron Microscopy, which shows the micrometric granular character of samples with 1.0-5.0 {mu}m mean grain size. Ferroelectric response of material was established from curves of polarization as a function of applied electric field. Our results reveal that Ba{sub 2}TiMoO{sub 6} double perovskite evidences a ferroelectric hysteretic behavior at ambient temperature and paramagnetic ordering. Copyright-Sign 2011 Elsevier Science. All rights reserved.

The Effect of Poling on the Properties of 0.65Pb(Mg1/3Nb2/3)O3-0.35PbTiO3 Ceramics

Science.gov (United States)

Uršič, Hana; Tellier, Jenny; Hrovat, Marko; Holc, Janez; Drnovšek, Silvo; Bobnar, Vid; Alguero, Miguel; Kosec, Marija

2011-03-01

The effects of the poling field on the structural and electrical properties of 0.65Pb(Mg1/3Nb2/3)O3-0.35PbTiO3 (0.65PMN-0.35PT) ceramics were investigated. The highest piezoelectric coefficient d33, coupling coefficients kp, kt, and mechanical quality factor Qm were achieved for ceramics poled at electric fields between 2 and 3.5 kV/mm, whereas the d33, kp, kt, and Qm of ceramics poled at higher electric fields, i.e., 4 and 4.5 kV/mm, were lower. The non-poled ceramics contained 86% of the monoclinic phase with the space group Pm and 14% of the tetragonal phase with the space group P4mm. However, the ceramics poled at 2.5 kV/mm contained 99% of the monoclinic phase and the rest is the tetragonal phase. The results show that the ratio of the monoclinic to the tetragonal phases can be changed by the application of a poling electric field and that the extent of this change is dependent on the field strength.

Structural transformations in Mn2NiGa due to residual stress

International Nuclear Information System (INIS)

Singh, Sanjay; Maniraj, M.; D'Souza, S. W.; Barman, S. R.; Ranjan, R.

2010-01-01

Powder x-ray diffraction study of Mn 2 NiGa ferromagnetic shape memory alloy shows the existence of a 7M monoclinic modulated structure at room temperature (RT). The structure of Mn 2 NiGa is found to be highly dependent on residual stress. For higher stress, the structure is tetragonal at RT, and for intermediate stress it is 7M monoclinic. However, only when the stress is considerably relaxed, the structure is cubic, as is expected at RT since the martensitic transition temperature is 230 K.

CeSiCò - a new technology for lightweight and cost effective space instruments structures and mirrors

Science.gov (United States)

Devilliers, Christophe; Krödel, Matthias

2017-11-01

Alcatel Alenia Space and ECM have jointly developed a new ceramic material to produce lightweight, stiff, stable and cost effective structures and mirrors for space instrument the CesicÒ. Its intrinsic properties, added to ample manufacturing capabilities allow to manufacture stiff and lightweight cost effective mirrors and structure for space instruments. Different scale 1 flight representative CesicÒ optical structures have been manufactured and successfully tested under very strong dynamic environment and cryogenic condition down to 30K CesicÒ is also envisaged for large and lightweight space telescopes mirrors, a large CesicÒ 1 meter class mirror with an area mass of less than 25 Kg/m2 has been sized again launch loads and WFE performance and manufactured. CesicÒ applicability for large focal plane have been demonstrated through different scale 1 breadboards. Based on these successful results, AlcatelAleniaSpace and ECM are now in position to propose for space this technology with new innovative concepts thanks to the CesicÒ manufacturing capabilities. CesicÒ has therefore been selected for the structure and mirrors parts of a flight instrument payload and the manufacturing of the flight hardware is already underway. An high temperature high gain lightweight antenna breadboard is also under manufacturing for Bepi colombo mission. CesicÒ is therefore a good candidate for future challenging space instruments and is currently proposed for Japan and US space projects.

An optimum organizational structure for a large earth-orbiting multidisciplinary Space Base

Science.gov (United States)

Ragusa, J. M.

1973-01-01

The purpose of this exploratory study was to identify an optimum hypothetical organizational structure for a large earth-orbiting multidisciplinary research and applications (R&A) Space Base manned by a mixed crew of technologists. Since such a facility does not presently exist, in situ empirical testing was not possible. Study activity was, therefore, concerned with the identification of a desired organizational structural model rather than the empirical testing of it. The essential finding of this research was that a four-level project type 'total matrix' model will optimize the efficiency and effectiveness of Space Base technologists.

The Structure-Agency Dialectic in Contested Science Spaces: "Do Earthworms Eat Apples?"

Science.gov (United States)

Kane, Justine M.

2015-01-01

Focusing on a group of African American third graders who attend a high-poverty urban school, I explore the structure-agency dialectic within contested spaces situated in a dialogically oriented science classroom. Contested spaces entail the moments in which the students challenge each other's and their teacher's science ideas and, in the process,…

Tetragonal Lysozyme Interactions Studied by Site Directed Mutagenesis

Science.gov (United States)

Crawford, Lisa; Karr, Laurel J.; Nadarajah, Arunan; Pusey, Marc

1999-01-01

A number of recent experimental and theoretical studies have indicated that tetragonal lysozyme crystal growth proceeds by the addition of aggregates, formed by reversible self association of the solute molecules in the bulk solution. Periodic bond chain and atomic force microscopy studies have indicated that the probable growth unit is at minimum a 43 tetramer, and most likely an octamer composed of two complete turns about the 43 axis. If these results are correct, then there are intermolecular interactions which are only formed in the solution and others only formed at the joining of the growth unit to the crystal surface. We have set out to study these interactions, and the correctness of this hypothesis, using site directed mutagenesis of specific amino acid residues involved in the different bonds. We had initially expressed wild type lysozyme in S. cervasiae with yields of approximately 5 mg/L, which were eventually raised to approximately 40 mg/L. We are now moving the expression to the Pichia system, with anticipated yields of 300 to (3)500 mg/L, comparable to what can be obtained from egg whites. An additional advantage of using recombinant protein is the greater genetic homogeneity of the material obtained and the absence of any other contaminating egg proteins. The first mutation experiments are TYR 23 (Registered) PHE or ALA and ASN 113 (Registered) ALA or ASP. Both TYR 23 and ASN 113 form part of the postulated dimerization intermolecular binding site which lead to the formation of the 43 helix. Tyrosine also participates in an intermolecular hydrogen bond with ARG 114. The results of these and subsequent experiments will be discussed.

Microstructure, crystal structure and electrical properties of Cu{sub 0.1}Ni{sub 0.8}Co{sub 0.2}Mn{sub 1.9}O{sub 4} ceramics obtained at different sintering conditions

Energy Technology Data Exchange (ETDEWEB)

Bodak, O.; Akselrud, L.; Demchenko, P.; Kotur, B.; Mrooz, O.; Hadzaman, I.; Shpotyuk, O.; Aldinger, F.; Seifert, H.; Volkov, S.; Pekhnyo, V

2002-12-16

Details of the formation of Cu{sub 0.1}Ni{sub 0.8}Co{sub 0.2}Mn{sub 1.9}O{sub 4} ceramics under different sintering conditions have been studied by optical microscopy, scanning electron microscopy (SEM), electron probe and energy dispersive spectroscopy (EDX) microanalyses, X-ray diffraction (XRD) and electrical resistivity measurements. Microstructure studies of samples sintered at 1170 deg. C for 1 h indicated the presence of a secondary phase besides the main spinel phase with modified composition. XRD measurements showed that the spinel phase exhibits a tetragonally distorted spinel structure (space group I4{sub 1}/amd, a=5.9410(5) A, c=8.4196(15) A). The secondary phase (solid solution based on NiO) crystallizes with the NaCl-type structure (space group Fm3-bar m, a=4.1872(3) A). The content of the secondary phase in ceramics is 10.61 mass%. For NiMn{sub 2}O{sub 4} ceramics, prepared under the same sintering conditions, the decomposition with Ni{sub 1-x}Mn{sub x}O solid solution (NaCl-type structure) and spinel phase formation have been observed. The tetragonal modification of the spinel phase for NiMn{sub 2}O{sub 4} ceramics is more preferable (space group I4{sub 1}/amd, a=5.9764(5) A, c=8.4201(8) A). The distribution of atoms in the structure has been proposed for both ceramics. According to XRD results the Cu{sub 0.1}Ni{sub 0.8}Co{sub 0.2}Mn{sub 1.9}O{sub 4} ceramic samples, sintered at 920 deg. C for 8 h (program 1), at 920 deg. C for 8 h and at 750 deg. C for 24 h (program 2), at 920 deg. C for 8 h, at 1200 deg. C for 1 h and at 920 deg. C for 24 h (program 3) and at 920 deg. C for 8 h, at 1200 deg. C for 1 h, at 920 deg. C for 24 h and at 750 deg. C for 48 h (program 4), contain a single phase with the cubic spinel structure (space group Fd3-bar m). Small residuals of the secondary phase for the ceramics, prepared via programs 3 and 4, have been observed by SEM investigations. The structure transformations of the spinel phase for Cu{sub 0.1}Ni{sub 0.8}Co

Structural Evolution of the R-T Phase Boundary in KNN-Based Ceramics

KAUST Repository

Lv, Xiang

2017-10-04

Although a rhombohedral-tetragonal (R-T) phase boundary is known to substantially enhance the piezoelectric properties of potassium-sodium niobate ceramics, the structural evolution of the R-T phase boundary itself is still unclear. In this work, the structural evolution of R-T phase boundary from -150 °C to 200 °C is investigated in (0.99-x)K0.5Na0.5Nb1-ySbyO3-0.01CaSnO3-xBi0.5K0.5HfO3 (where x=0~0.05 with y=0.035, and y=0~0.07 with x=0.03) ceramics. Through temperature-dependent powder X-ray diffraction (XRD) patterns and Raman spectra, the structural evolution was determined to be Rhombohedral (R, <-125 °C) → Rhombohedral+Orthorhombic (R+O, -125 °C to 0 °C) → Rhombohedral+Tetragonal (R+T, 0 °C to 150 °C) → dominating Tetragonal (T, 200 °C to Curie temperature (TC)) → Cubic (C, >TC). In addition, the enhanced electrical properties (e.g., a direct piezoelectric coefficient (d33) of ~450±5 pC/N, a conversion piezoelectric coefficient (d33*) of ~580±5 pm/V, an electromechanical coupling factor (kp) of ~0.50±0.02, and TC~250 °C), fatigue-free behavior, and good thermal stability were exhibited by the ceramics possessing the R-T phase boundary. This work improves understanding of the physical mechanism behind the R-T phase boundary in KNN-based ceramics and is an important step towards their adoption in practical applications. This article is protected by copyright. All rights reserved.

Influence of niobium substitution on structural and opto-electrical properties of BNKT piezoelectric ceramics

Energy Technology Data Exchange (ETDEWEB)

Chauhan, Vidhi [Electroceramics Research Group, Department of Physics, Birla Institute of Technology, Mesra, Ranchi (India); Ghosh, S.K., E-mail: saritghosh@gmail.com [Electroceramics Research Group, Department of Physics, Birla Institute of Technology, Mesra, Ranchi (India); Hussain, Ali [School of Advanced Materials Engineering, Changwon National University, Gyeong-Nam, 641-773 (Korea, Republic of); Rout, S.K., E-mail: skrout@bitmesra.ac.in [Electroceramics Research Group, Department of Physics, Birla Institute of Technology, Mesra, Ranchi (India)

2016-07-25

Lead free niobium modified piezoelectric ceramics Bi{sub 0.5}Na{sub 0.25}K{sub 0.25}Nb{sub x}Ti{sub 1-x}O{sub 3} (BNKT) (x = 0.0, 0.015 and 0.025) compositions along with their structural and opto-electrical properties are investigated. At room temperature Rietveld refinement analysis on x-ray diffraction data revealed the evidence of tetragonal (P4mm) + cubic (Pm3m) mixed phases at 0.015Nb-BNKT composition and at higher niobium concentration it moves towards cubic phase. Presence of local disorder controls the Raman active vibrational modes along with excitation and emission spectra in these materials. The temperature dependence dielectric constant is investigated in the frequency range of 1 kHz–100 kHz. The broadening of dielectric peak and frequency dependence behavior indicated a relaxor property in these materials. Induced A-site vacancies and coexistence of tetragonal-pseudocubic phases lower the depolarization temperature (T{sub d}) with niobium concentration. The structural mix phases have been correlated with the piezoelectric coefficients and the composition x = 0.015 depicts the better piezoelectric properties amongst the studied compositions which is endorsed to the mixed symmetry of tetragonal and cubic phases. - Highlights: • Coexistence of polar and non-polar phases in Nb doped BNKT materials. • Structural instability and lattice disorder controls the opto-electrical properties. • Broadening and shifting of dielectric peaks highlighted the relaxor behavior. • High value of ferroelectric and piezoelectric coefficients at x = 0.015 composition.

Ab-initio structure determination of novel strontium-containing layered silicate AES-18 synthesized using mechanochemical reaction

Energy Technology Data Exchange (ETDEWEB)

Ikeda, Takuji [AIST Tohoku, Sendai (Japan). Research Center for Compact Chemical System; Ideta, Chiaki; Yamamoto, Katsutoshi [Kitakyushu Univ. (Japan). Faculty of Environmental Engineering

2013-07-01

A new strontium-containing layered silicate, alkaline earth-containing silicate (AES)-18 [chemical composition: Si{sub 16}O{sub 24}(OH){sub 16} . {Sr(OH)_2}{sub 8} . (KOH){sub 2}], was synthesized utilizing a mechanochemical reaction in which an admixture of strontium hydroxide, which unfavorably precipitates in conventional syntheses, and a fumed silica (Aerosil) was allowed to react in the solid phase. The crystal structure of AES-18 was elucidated by the charge-flipping method using powder X-ray diffraction data, and the obtained structure was refined by a combination with the Rietveld method and the maximum entropy method (MEM). The structure analyses showed a tetragonal symmetry with a = 0.912738(3) nm, c = 1.628120(8) nm, and the space group P4{sub 2}/mnc. Two silicate layers composed of Q{sup 3} local structure [(-SiO){sub 3}Si-OH], 7-coordinated Sr{sup 2+} cations, and K{sup +} cations were included in a unit cell, and a Sr{sub 4}(OH){sub 17} cluster was formed between adjacent silicate layers. The framework topology of AES-18 containing 4- and 8-Si-membered rings was similar to that of paracelsian.

The role of tetragonal-metal-organic framework-5 loadings with extra ZnO molecule on the gas separation performance of mixed matrix membrane

International Nuclear Information System (INIS)

Arjmandi, Mehrzad; Pakizeh, Majid; Pirouzram, Omid

2015-01-01

The effect of more ZnO molecule in tetragonal structure of MOF-5 than cubic structure on the gas permeation properties of T-MOF-5/polyetherimide mixed matrix membranes was investigated. T-MOF-5 was first successfully synthesized and carefully characterized by XRD, FTIR, SEM and N 2 adsorption technique at 77 K. Novel T-MOF-5/PEI MMMs were prepared using solution casting method and characterized by FTIR and SEM. The SEM pictures of the MMMs showed that T-MOF-5 nanocrystals changed the morphology of PEI and exhibited acceptable contacts between the filler particles and the polymer chains. Gas permeation properties of these membranes with different T-MOF-5 contents were studied for pure H 2 , CO 2 , CH 4 and N 2 gases. Permeation measurement showed that the all gases' permeability, diffusivity and solubility were increased with T-MOF-5 loading. H 2 permeability and the ideal selectivity of H 2 /CO 2 and H 2 /CH 4 in MMM with 25 wt% loading of T-MOF-5 nanocrystals were increased. This behavior was attributed to more ZnO molecule in T-MOF-5 structure. The experimental gas permeations through T-MOF-5/PEI nanocomposite with different filler loadings were fitted on Higuchi model. Good agreement between the experimental data and the predicted gas permeability was obtained

The role of tetragonal-metal-organic framework-5 loadings with extra ZnO molecule on the gas separation performance of mixed matrix membrane

Energy Technology Data Exchange (ETDEWEB)

Arjmandi, Mehrzad; Pakizeh, Majid [Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of); Pirouzram, Omid [Kurdistan University, Kurdistan (Iran, Islamic Republic of)

2015-06-15

The effect of more ZnO molecule in tetragonal structure of MOF-5 than cubic structure on the gas permeation properties of T-MOF-5/polyetherimide mixed matrix membranes was investigated. T-MOF-5 was first successfully synthesized and carefully characterized by XRD, FTIR, SEM and N{sub 2} adsorption technique at 77 K. Novel T-MOF-5/PEI MMMs were prepared using solution casting method and characterized by FTIR and SEM. The SEM pictures of the MMMs showed that T-MOF-5 nanocrystals changed the morphology of PEI and exhibited acceptable contacts between the filler particles and the polymer chains. Gas permeation properties of these membranes with different T-MOF-5 contents were studied for pure H{sub 2}, CO{sub 2}, CH{sub 4} and N{sub 2} gases. Permeation measurement showed that the all gases' permeability, diffusivity and solubility were increased with T-MOF-5 loading. H{sub 2} permeability and the ideal selectivity of H{sub 2}/CO{sub 2} and H{sub 2}/CH{sub 4} in MMM with 25 wt% loading of T-MOF-5 nanocrystals were increased. This behavior was attributed to more ZnO molecule in T-MOF-5 structure. The experimental gas permeations through T-MOF-5/PEI nanocomposite with different filler loadings were fitted on Higuchi model. Good agreement between the experimental data and the predicted gas permeability was obtained.

Modal-space reference-model-tracking fuzzy control of earthquake excited structures

Science.gov (United States)

Park, Kwan-Soon; Ok, Seung-Yong

2015-01-01

This paper describes an adaptive modal-space reference-model-tracking fuzzy control technique for the vibration control of earthquake-excited structures. In the proposed approach, the fuzzy logic is introduced to update optimal control force so that the controlled structural response can track the desired response of a reference model. For easy and practical implementation, the reference model is constructed by assigning the target damping ratios to the first few dominant modes in modal space. The numerical simulation results demonstrate that the proposed approach successfully achieves not only the adaptive fault-tolerant control system against partial actuator failures but also the robust performance against the variations of the uncertain system properties by redistributing the feedback control forces to the available actuators.

Synthesis and single-crystal structure of the pseudo-ternary compounds LiA[N(CN){sub 2}]{sub 2} (A = K or Rb)

Energy Technology Data Exchange (ETDEWEB)

Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Baker Lab.

2016-04-01

Crystals of LiA[N(CN){sub 2}]{sub 2} were obtained from the reaction of LiCl and ACl (A = K or Rb) with Ag[N(CN){sub 2}] in water and subsequent evaporation of the filtered solution at 80 C under normal atmospheric conditions. Crystals of the title compound form thin rectangular plates that are transparent, colorless, and very fragile. Single-crystal structure analyses have shown that both compounds are isotypic and adopt the tetragonal space group I4/mcm (no. 140, Z = 4) with the cell parameters a = 701.53(12) and c = 1413.7(5) pm for LiK[N(CN){sub 2}]{sub 2} and a = 730.34(10) and c = 1414.4(4) pm for LiRb[N(CN){sub 2}]{sub 2}. The crystal structure is described and compared to that of the pseudo-binary alkali metal dicyanamides.

Role of Structural Asymmetry in Controlling Drop Spacing in Microfluidic Ladder Networks

Science.gov (United States)

Wang, William; Maddala, Jeevan; Vanapalli, Siva; Rengasamy, Raghunathan

2012-02-01

Manipulation of drop spacing is crucial to many processes in microfluidic devices including drop coalescence, detection and storage. Microfluidic ladder networks ---where two droplet-carrying parallel channels are connected by narrow bypass channels through which the motion of drops is forbidden---have been proposed as a means to control relative separation between pairs of drops. Prior studies in microfluidic ladder networks with vertical bypasses, which possess fore-aft structural symmetry, have revealed that pairs of drops can only undergo reduction in drop spacing at the ladder exit. We investigate the dynamics of drops in microfluidic ladder networks with both vertical and slanted bypasses. Our analytical results indicate that unlike symmetric ladder networks, structural asymmetry introduced by a single slanted bypass can be used to modulate the relative spacing between drops, enabling them to contract, synchronize, expand or even flip at the ladder exit. Our experiments confirm all the behaviors predicted by theory. Numerical analysis further shows that ladders containing several identical bypasses can only linearly transform the input drop spacing. Finally, we find that ladders with specific combinations of vertical and slanted bypasses can generate non-linear transformation of input drop spacing, despite the absence of drop decision-making events at the bypass junctions.

Time-space structure of nuclear safety

International Nuclear Information System (INIS)

Miya, Kenzo

2003-01-01

New idea to analyze the structure of nuclear safety and to investigate functioning property of hierarchical principle is applied to nuclear safety in this paper. The nuclear safety is expressed by three principles such as 1) the action and subject are partitioned and classified by time and space, 2) introduction of hierarchy with three strata to the closed object and hierarchy with many strata to the open object and 3) application of 'element, relation and abstraction' to the engineering system as a framework of intellectual activity. For example, prevention of core melt is the closed object and it is obtained by acting hierarchies with three strata (operation stop, cooling and closing radiation) as the safety functions. Prevention of increase of accident is open object, so that, space hierarchy with many strata of prevention is used for the safety security of reactor. The safety security method of reactor consists of three processes, that is 1) the basic process to make clear the continuous operating time on the basis of regular inspection, 2) the action process of operating ECCS to prevent core damage accident, when a large leakage happens and 3) many strata prevention process of stopping a leak in the environment. (S.Y.)

Incommensurate composite crystal structure of scandium-II

International Nuclear Information System (INIS)

Fujihisa, Hiroshi; Gotoh, Yoshito; Yamawaki, Hiroshi; Sakashita, Mami; Takeya, Satoshi; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki

2005-01-01

The long-unknown crystal structure of the high pressure phase scandium-II was solved by powder x-ray diffraction and was found to have tetragonal host channels along the c axis and guest chains that are incommensurate with the host, as well as the high pressure phases of Ba, Sr, Bi, and Sb. The pressure dependences of the lattice constants, the incommensurability, the atomic distances, and the atomic volume were investigated

X-ray diffraction analysis of the phase transition orthorhombic-tetragonal in Y(1-x)Ca(x)Ba2Cu3O(7) superconductors dependent on the oxygen pressure at 500 and 600deg C. Etude de la transition orthorhombique-tetragonale dans les supraconducteurs Y sub 1-x Ca sub x Ba sub 2 Cu sub 3 O sub z par diffraction des rayons X en fonction de la pression d'oxygene a 500 et 600deg C

Energy Technology Data Exchange (ETDEWEB)

Touzelin, B [Lab. C.N.S., Chimie Generale, Univ. Paris 11, 91 - Orsay (France)

1991-04-15

The oxygen partial pressures and the oxygen composition z dependence of the lattice parameters of Y{sub 1-x}Ca{sub x}Ba{sub 2}Cu{sub 3}O{sub z} have been investigated by X-ray diffraction at 500 and 600deg C for 10%, 20% and 30% calcium content. The coexistence of the orthorhombic and tetragonal phases is observed in an oxygen composition range which decreases with increasing calcium content. The tetragonal phase occurs alone at the same oxygen content: z=6.745 in a temperature range of approximately 100deg C whatever the calcium content. Its structural transition will be first order with no second order at all, as undoped 1-2-3. Lastly it is noticed that the superconductivity is independent of the structural O-T transition. (orig.).

Investigations on the local structure and the spin-Hamiltonian ...

Indian Academy of Sciences (India)

2016-07-13

Jul 13, 2016 ... (2016) 87: 22 c Indian Academy of Sciences. DOI 10.1007/s12043-016-1234-6. Investigations on the local structure and the spin-Hamiltonian parameters for the tetragonal Cu. 2+ centre in ZnGeF6·6H2O crystal. LI CHAO-YING. ∗. , HUANG YING and ZHENG XUE MEI. School of Physics and Electronic ...

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

Structural and microstructural characterization of U3Si2 nuclear fuel using X-ray diffraction

International Nuclear Information System (INIS)

Ichikawa, Rodrigo U.; Garcia, Rafael H.L.; Silva, Andre S.B. da; Saliba-Silva, Adonis M.; Lima, Nelson B.; Martinez, Luis G.; Turrillas, Xavier

2017-01-01

In this work, two uranium silicide powdered samples, containing 67% and 42 mol% of Si, were analyzed using X-ray diffraction (named as 67 Si and 42 Si). For structural characterization, Rietveld refinement was used to estimate cell parameters, volume fraction (weight percent) of crystalline phases and atomic positions. For the main phases, X-ray line profile analysis (XLPA) was used to estimate mean crystallite sizes and micro strains. The 67 Si sample presents higher content of USi 2( tetragonal) and the 42 Si sample presents higher content of U 3 Si 2 (tetragonal) as identified and calculated from the XRD profiles. Overall there are no appreciable structural changes and the parameters refined are in good accordance with the ones reported in the literature. Mean crystallite sizes determined by XLPA revealed small crystallites of the order of 10 1 nm and low micro strain for all samples. (author)

Structural phase transitions of BaNbxTi1-xO3(0.0≤x≤0.5) thin films

International Nuclear Information System (INIS)

Guo Haizhong; Liu Lifeng; Ding Shuo; Lu Huibin; Zhou Yueliang; Cheng Bolin; Chen Zhenghao

2004-01-01

The phase transition behavior of BaNb x Ti 1-x O 3 (BNTO) (0.0≤x≤0.50) thin films grown on MgO substrates by laser molecular beam epitaxy was systematically investigated by using x-ray diffraction (XRD) and micro-Raman spectroscopy. The asymmetric rocking XRD scan measurements show that with an increase of Nb-doped content, the lattice parameters c and a increase while c/a ratio decreases, indicating a decrease of tetragonality of the BNTO films. The intensity of Raman signal decreases and the width of the bands broaden with increase of Nb-doped content. The results of XRD and Raman spectra indicate that at room temperature BNTO thin films with Nb≤10 at. % have tetragonal structure, however, for Nb≥20 at. %, BNTO thin films exhibit typical disordering cubic structure

On the Fonte structure between a pair of Banach spaces

International Nuclear Information System (INIS)

Sharma, C.S.

1990-01-01

The main purpose of the present note is to establish the essential equivalence of the adjoint of a semilinear map defined through the Fonte structure between a pair of Banach spaces and the adjoint of the same map defined by Pian and the present author

Fluid bilayer structure determination: Joint refinement in composition space using X-ray and neutron diffraction data

Energy Technology Data Exchange (ETDEWEB)

White, S.H. [Univ. of California, Irvine, CA (United States); Wiener, M.C. [Univ. of California, San Francisco, CA (United States)

1994-12-31

Experimentally-determined structural models of fluid lipid bilayers are essential for verifying molecular dynamics simulations of bilayers and for understanding the structural consequences of peptide interactions. The extreme thermal motion of bilayers precludes the possibility of atomic-level structural models. Defining {open_quote}the structure{close_quote} of a bilayer as the time-averaged transbilayer distribution of the water and the principal lipid structural groups such as the carbonyls and double-bonds (quasimolecular fragments), one can represent the bilayer structure as a sum of Gaussian functions referred to collectively as the quasimolecular structure. One method of determining the structure is by neutron diffraction combined with exhaustive specific deuteration. This method is impractical because of the expense of the chemical syntheses and the limited amount of neutron beam time currently available. We have therefore developed the composition space refinement method for combining X-ray and minimal neutron diffraction data to arrive at remarkably detailed and accurate structures of fluid bilayers. The composition space representation of the bilayer describes the probability of occupancy per unit length across the width of the bilayer of each quasimolecular component and permits the joint refinement of X-ray and neutron lamellar diffraction data by means of a single quasimolecular structure that is fitted simultaneously to both data sets. Scaling of each component by the appropriate neutron or X-ray scattering length maps the composition-space profile to the appropriate scattering length space for comparison to experimental data. The difficulty with the method is that fluid bilayer structures are generally only marginally determined by the experimental data. This means that the space of possible solutions must be extensively explored in conjunction with a thorough analysis of errors.

Fluid bilayer structure determination: Joint refinement in composition space using X-ray and neutron diffraction data

International Nuclear Information System (INIS)

White, S.H.; Wiener, M.C.

1994-01-01

Experimentally-determined structural models of fluid lipid bilayers are essential for verifying molecular dynamics simulations of bilayers and for understanding the structural consequences of peptide interactions. The extreme thermal motion of bilayers precludes the possibility of atomic-level structural models. Defining open-quote the structure close-quote of a bilayer as the time-averaged transbilayer distribution of the water and the principal lipid structural groups such as the carbonyls and double-bonds (quasimolecular fragments), one can represent the bilayer structure as a sum of Gaussian functions referred to collectively as the quasimolecular structure. One method of determining the structure is by neutron diffraction combined with exhaustive specific deuteration. This method is impractical because of the expense of the chemical syntheses and the limited amount of neutron beam time currently available. We have therefore developed the composition space refinement method for combining X-ray and minimal neutron diffraction data to arrive at remarkably detailed and accurate structures of fluid bilayers. The composition space representation of the bilayer describes the probability of occupancy per unit length across the width of the bilayer of each quasimolecular component and permits the joint refinement of X-ray and neutron lamellar diffraction data by means of a single quasimolecular structure that is fitted simultaneously to both data sets. Scaling of each component by the appropriate neutron or X-ray scattering length maps the composition-space profile to the appropriate scattering length space for comparison to experimental data. The difficulty with the method is that fluid bilayer structures are generally only marginally determined by the experimental data. This means that the space of possible solutions must be extensively explored in conjunction with a thorough analysis of errors

Interactive Spaces: Towards Collaborative structuring and Ubiquitous Presentation in Domestic Environment

DEFF Research Database (Denmark)

Petersen, Marianne Graves; Grønbæk, Kaj

2004-01-01

collaborative structuring and ubiquitous presentation of materials in private homes. With DoHM we propose establishing new relationship between digital and physical hyperspaces, folding hyperspaces into the physical space of the household. Thus we strive to combine the qualities of physical domestic materials...... and spaces with the flexibility and dynamics of digital hyperspaces. We propose a variety of new ubiquitous home appliances called MediaWall, MediaTable, MediaTray and MediaPort, which address these issues....

Interactive Spaces: Towards Collaborative Structuring and Ubiquitous Presentation in Domestic Environments

DEFF Research Database (Denmark)

Petersen, Marianne Graves; Grønbæk, Kaj

2004-01-01

collaborative structuring and ubiquitous presentation of materials in private homes. With DoHM we propose establishing new relationship between digital and physical hyperspaces, folding hyperspaces into the physical space of the household. Thus we strive to combine the qualities of physical domestic materials...... and spaces with the flexibility and dynamics of digital hyperspaces. We propose a variety of new ubiquitous home appliances called MediaWall, MediaTable, MediaTray and MediaPort, which address these issues....

Recent developments of advanced structures for space optics at Astrium, Germany

Science.gov (United States)

Stute, Thomas; Wulz, Georg; Scheulen, Dietmar

2003-12-01

The mechanical division of EADS Astrium GmbH, Friedrichshafen Germany, the former Dornier Satellitensystem GmbH is currently engaged with the development, manufacturing and testing of three different advanced dimensionally stable composite and ceramic material structures for satellite borne optics: -CFRP Camera Structure -Planck Telescope Reflectors -NIRSpec Optical Bench Breadboard for James Web Space Telescope The paper gives an overview over the requirements and the main structural features how these requirements are met. Special production aspects and available test results are reported.

The structure and properties of color spaces and the representation of color images

CERN Document Server

Dubois, Eric

2009-01-01

This lecture describes the author's approach to the representation of color spaces and their use for color image processing. The lecture starts with a precise formulation of the space of physical stimuli (light). The model includes both continuous spectra and monochromatic spectra in the form of Dirac deltas. The spectral densities are considered to be functions of a continuous wavelength variable. This leads into the formulation of color space as a three-dimensional vector space, with all the associated structure. The approach is to start with the axioms of color matching for normal human vie

Compound Structure-Independent Activity Prediction in High-Dimensional Target Space.

Science.gov (United States)

Balfer, Jenny; Hu, Ye; Bajorath, Jürgen

2014-08-01

Profiling of compound libraries against arrays of targets has become an important approach in pharmaceutical research. The prediction of multi-target compound activities also represents an attractive task for machine learning with potential for drug discovery applications. Herein, we have explored activity prediction in high-dimensional target space. Different types of models were derived to predict multi-target activities. The models included naïve Bayesian (NB) and support vector machine (SVM) classifiers based upon compound structure information and NB models derived on the basis of activity profiles, without considering compound structure. Because the latter approach can be applied to incomplete training data and principally depends on the feature independence assumption, SVM modeling was not applicable in this case. Furthermore, iterative hybrid NB models making use of both activity profiles and compound structure information were built. In high-dimensional target space, NB models utilizing activity profile data were found to yield more accurate activity predictions than structure-based NB and SVM models or hybrid models. An in-depth analysis of activity profile-based models revealed the presence of correlation effects across different targets and rationalized prediction accuracy. Taken together, the results indicate that activity profile information can be effectively used to predict the activity of test compounds against novel targets. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cosmological special relativity the large scale structure of space, time and velocity

CERN Document Server

Carmeli, Moshe

1997-01-01

This book deals with special relativity theory and its application to cosmology. It presents Einstein's theory of space and time in detail, and describes the large scale structure of space, time and velocity as a new cosmological special relativity. A cosmological Lorentz-like transformation, which relates events at different cosmic times, is derived and applied. A new law of addition of cosmic times is obtained, and the inflation of the space at the early universe is derived, both from the cosmological transformation. The book will be of interest to cosmologists, astrophysicists, theoretical

Cosmological special relativity the large scale structure of space, time and velocity

CERN Document Server

Carmeli, Moshe

2002-01-01

This book presents Einstein's theory of space and time in detail, and describes the large-scale structure of space, time and velocity as a new cosmological special relativity. A cosmological Lorentz-like transformation, which relates events at different cosmic times, is derived and applied. A new law of addition of cosmic times is obtained, and the inflation of the space at the early universe is derived, both from the cosmological transformation. The relationship between cosmic velocity, acceleration and distances is given. In the appendices gravitation is added in the form of a cosmological g

Density-functional theory study of the pressure-induced phase transition in hydronitrogen compound N{sub 4}H{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Zhang, Ning-Chao; Sun, Yan-Yun; Zhang, Ming-Jian; Liu, Fu-Sheng [Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Liu, Zheng-Tang [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, Shaanxi 710072 (China)

2014-03-01

Using first-principles density-functional theory, we have investigated the pressure-induced phase transition in hydronitrogen compound N{sub 4}H{sub 4} and discussed the potential tetragonal structure. We find that tetragonal structure with P4{sub 2}/n space group is mechanically stable and ductile. The thermodynamic stability of Pmna>P1{sup ¯}>P4{sub 2}/n>P2{sub 1}/m has been obtained. With increasing pressure, the phase transition pressures of T{sub Pmna→P4{sub 2/n}}, T{sub P4{sub 2/n→Pmna}}, T{sub Pmna→P1{sup ¯}} and T{sub P1{sup ¯}→P2{sub 1/m}} are 5.6, 15.0, 30.0 and 69.2 GPa, respectively, which are in agreement with the available data. Moreover, the mechanical stability of four structures under pressure has been analyzed.

Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

Energy Technology Data Exchange (ETDEWEB)

Tomic, Milan

2013-07-01

critical pressure of the phase transition by an order of magnitude, in agreement with the experimental findings. The in-plane pressure application did not result in transition to the non-magnetic tetragonal phase and instead, rotation of the magnetic order direction could be observed. This is discussed in the context of Ginzburg-Landau theory. We have also found that the magnetostructural phase transition is accompanied by a change in the Fermi surface topology, whereby the hole cylinders centered around the Γ point disappear, restricting the possible Cooper pair scattering channels in the tetragonal phase. Our calculations also permit us to estimate the bulk moduli and the orthorhombic elastic constants of BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2}. To study the electronic structure in systems with broken translational symmetry, such as doped iron based superconductors, it is necessary to develop a method to unfold the complicated bandstructures arising from the supercell calculations. In this thesis we present the unfolding method based on group theoretical techniques. We achieve the unfolding by employing induced irreducible representations of space groups. The unique feature of our method is that it treats the point group operations on an equal footing with the translations. This permits us to unfold the bandstructures beyond the limit of translation symmetry and also formulate the tight-binding models of reduced dimensionality if certain conditions are met. Inclusion of point group operations in the unfolding formalism allows us to reach important conclusions about the two versus one iron picture in iron based superconductors. And finally, we present the results of ab-initio structure prediction in the cases of giant volume collapse in MnS{sub 2} and alkaline doped picene. In the case of MnS{sub 2}, a previously unobserved high pressure arsenopyrite structure of MnS{sub 2} is predicted and stability regions for the two competing metastable phases under pressure

Effect of d-block element Co{sup 2+} substitution on structural, Mössbauer and dielectric properties of spinel copper ferrites

Energy Technology Data Exchange (ETDEWEB)

Dar, M.A.; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com

2017-08-15

Highlights: • Tetragonal (I41/amd) to cubic (Fd3m) phase change is observed in Cu{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4}. • Raman studies reveal 2 (5) optical active modes in CuFe{sub 2}O{sub 4} and 5 (5) at room temperature. • Transmission Mössbauer spectroscopy discerns two sets of six-line hyperfine patterns. • The dielectric constant increases is maximum for Co{sup 2+}x = 0.1 composition. • ac conductivity is constant (low frequency) and increases abruptly (high frequency). - Abstract: The present work focuses on the influence of replacement of d-block element Cu{sup 2+} ion by Co{sup 2+} in Cu-spinel ferrites [Cu{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4} (x = 0.0, 0.1, 0.2, 0.4, 0.6, and 1.0)] on the structural, vibrational and dielectric properties as synthesized by Solid-state reaction route. A structural transition from tetragonal (space group I41/amd)) to cubic (space group Fd3m) phase is observed due to introduction of cobalt. Cubic spinel- type structure at room temperature of Cu{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4} (0.4 ≤ x ≤ 1.0) is confirmed by Rietveld – refined X-ray powder diffraction patterns. Raman spectroscopic studies reveal 2 (5) optical active modes in CuFe{sub 2}O{sub 4} (CoFe{sub 2}O{sub 4}) at room temperature. Transmission Mössbauer spectroscopy of Cu{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4} (x = 0.0, 0.2 and 0.6) shows two sets of six-line hyperfine patterns for all the three samples, indicating the presence of Fe in both A and B sites. Identification of sites is accomplished by evidence from hyperfine distribution and isomer-shift data. Dielectric constant and dielectric loss tangent measured in the frequency range from 1 KHz to 1 MHz at room temperature are found to be decreasing with the increase in frequency.

Integrated Modeling for the James Webb Space Telescope (JWST) Project: Structural Analysis Activities

Science.gov (United States)

Johnston, John; Mosier, Mark; Howard, Joe; Hyde, Tupper; Parrish, Keith; Ha, Kong; Liu, Frank; McGinnis, Mark

2004-01-01

This paper presents viewgraphs about structural analysis activities and integrated modeling for the James Webb Space Telescope (JWST). The topics include: 1) JWST Overview; 2) Observatory Structural Models; 3) Integrated Performance Analysis; and 4) Future Work and Challenges.

Toughening behavior in ceramics associated with the transformation of tetragonal ZrO/sub 2/

International Nuclear Information System (INIS)

Becher, P.F.

1986-01-01

The contribution of the stress-induced phase transformation ZrO/sub 2/ to the fracture toughness of ceramics is described in terms of the zone size, the critical transformation stress and the influence of these parameters on the tetragonal to monoclinic transformation. For example in partially stabilized zirconia (PSZ), the ΔK/sub lC//sup T/ is shown to depend upon the martensite start (M/sub s/) temperature, which can be altered by the solute content and the particle or precipitate size. This behavior is consistent with the thermodynamics of the transformation. Experimental data correspond to the behavior predicted for various systems toughened by the addition of tetragonal ZrO/sub 2/ [e.g. PSZ and Al/sub 2/O/sub 3/-Z/sub 4/O/sub 2/(Y/sub 2/O/sub 3/). The stress required to transform the ZrO/sub 2/ is also modified by residual stresses due to the mismatch in matrix and particle (esp. thermal expansion) properties in the composite systems. The total residual stress acting on a particle is the sum of the particle's internal stress and the stress field of neighboring particles, and as a result, the total residual stress increases with volume fraction of ZrO/sub 2/ (V/sub f/). In the case of the Al/sub 2/O/sub 3/-ZrO/sub 2/ composites the pertinent stresses are tensile in character and thus promote the ZrO/sub 2/ transformation as V/sub f/ increases] For each level of Y/sub 2/O/sub 3/ in the ZrO/sub 2/, ΔK/sub lc//sup T/ then goes through a maximum with increase in V/sub f/ at a value of V/sub f/ where σ/sub R//sup T/ - σ/sub C//sup T/. The critical transformation stress is thus described for different levels of solute (e.g. Y/sub 2/O/sub 3/) in the ZrO/sub 2/. The dependence of ΔK/sub lc//sup T/ upon (σ/sub C//sup T/ - σ/sub R//sup T/) obtained is found to agree with the predicted behavior

Superconductivity in the Sr-Ca-Cu-O system and the phase with infinite-layer structure

International Nuclear Information System (INIS)

Shaked, H.; Shimakawa, Y.; Hunter, B.A.; Hitterman, R.L.; Jorgensen, J.D.; Han, P.D.; Payne, D.A.

1995-01-01

Superconductivity and structure in samples of (Sr,Ca)CuO 2 with the infinite-layer structure, prepared by high-pressure synthesis, have been studied using magnetic susceptibility measurements, small angle x-ray diffraction, and neutron diffraction. It is found that the superconducting (T c ∼100 K) samples in this system are phase impure and contain, in addition to the infinite-layer phase, members of the two homologous series Sr n-1 Cu n+1 O 2n (n=3,5,...; orthorhombic), and Sr n+1 Cu n O 2n+1+δ (n=1,2,...; tetragonal), as minor phases. Samples with larger phase fractions of the Sr n+1 Cu n O 2n+1+δ compounds showed higher superconducting fractions. Phase-pure infinite-layer samples are not superconducting. Based on these results, and results previously published in the literature, it is proposed that the superconductivity in these infinite-layer samples comes from the tetragonal Sr n+1 Cu n O 2n+1+δ compounds, not from the phase with the infinite-layer structure

The magnetic Curie temperature and exchange coupling between cations in tetragonal spinel oxide Mn{sub 2.5}M{sub 0.5}O{sub 4} (M = Co, Ni, Mn, Cr, and Mg) films

Energy Technology Data Exchange (ETDEWEB)

Kuo, K.; Cheng, C. W.; Chern, G. [Physics Department and SPIN Research Center, National Chung Cheng University, Chia-Yi, Taiwan, 621 (China)

2012-04-01

Mn{sub 3}O{sub 4} is a Jahn-Taller tetragonal ferrite that has a relatively low Curie temperature (T{sub c}) of {approx}43 K due to weak coupling between the canting spins. In this study, we fabricated a series of 100-nm-thick Mn{sub 2.5}M{sub 0.5}O{sub 4} (M = Co, Ni, Mn, Cr, and Mg) films via oxygen-plasma-assisted molecular beam epitaxy and measured the structural and magnetic properties of these films. These films show single phase quality, and the c-axis lattice parameter of pure Mn{sub 3}O{sub 4} is 0.944 nm, with a c/a ratio {approx}1.16, consistent with the bulk values. The replacement of Mn by M (M = Co, Ni, Cr, and Mg) changes the lattice parameters, and the c/a ratio varies between 1.16 and 1.06 depending upon the cation distribution of the films. The magnetic Curie temperatures of these films also vary in the range of 25-66 K in that Ni and Co enhance the T{sub c} whereas Mg reduces the T{sub c} (Cr shows no effect on the T{sub c}). These changes to the T{sub c} are related to both the element electronic state and the cation distributions in these compounds. As a non-collinear spin configuration can induce electrical polarization, the present study provides a systematic way to enhance the magnetic transition temperature in tetragonal spinel ferrites.

Structure and oxygen incorporation in low pressure sputtered YBCO films

International Nuclear Information System (INIS)

Chaudhary, S.; Pandya, D. K.; Kashyap, S. C.

2002-01-01

Thin films of YBa 2 Cu 3 O 7- δ (YBCO) have been successfully grown by reactive RF-magnetron sputtering technique at low pressure. The oxygen partial pressure of 0.95 mTorr, a total pressure (argon and oxygen) of 1.9 mTorr, and a substrate temperature of 775 grad C resulted in good quality films with T C (R=0) = 85.3 K and J Cmag (4.2 K) ≅ 2x10 7 A/cm 2 . The incorporation of oxygen in the as-grown films has been controlled by using different ambient - oxygen, air or argon during in-situ cooling. The superconducting behaviour of the films was studied using resistance-temperature and low field ac-susceptibility measurements and correlated with their structure. All the films exhibited metallic conduction in the normal state. The oxygen- and air- cooled films were superconducting, possessing the usual orthorhombic structure. The argon-cooled films were non-superconducting possessing the tetragonal structure, thus implying that the structure of the film during deposition is tetragonal which transforms to either of the oxygen rich orthorhombic-I or -II phases depending upon the oxygen/air ambient. The 'δ' values of 0.14, 0.32 and 0.70 and higher 'c'-parameters of 1.1785, 1.180 and 1.183 nm have been obtained for oxygen, air and argon cooled films respectively. (Authors)

Synthesis, structural and luminescent aspect of Tb3+ doped Sr2SnO4 phosphor

International Nuclear Information System (INIS)

Taikar, Deepak R.

2016-01-01

A novel green emitting, Tb 3+ doped Sr 2 SnO 4 phosphor was synthesized by the co-precipitation method and its photoluminescence characterization was performed. Sr 2 SnO 4 has an ordered tetragonal K 2 NiF 4 -type structure with space group I4/mmm. The structure of Sr 2 SnO 4 consists of SnO 6 octahedra. From the structure of Sr 2 SnO 4 , it was observed that the sites of Sn 4+ ions have inverse symmetry while the Sr 2+ ions have the low symmetry. X-ray powder diffraction (XRD) analysis confirmed the formation of Sr 2 SnO 4 :Tb 3+ . Photoluminescence measurements showed that the phosphor exhibited bright green emission at about 543 nm attributed to 5 D 4 à 7 F 5 transition of Tb 3+ ion under UV excitation. The emission spectra did not exhibit conventional blue emission peaks of Tb 3+ ions due to 5 D 3 → 7 F J transitions in the spectral region 350-470 nm. The excitation spectra indicate that this compound may be useful as a lamp phosphor. (author)

Computer simulation of the formation of tweed and modulated structures in decomposition reactions

International Nuclear Information System (INIS)

Chen, S.; Morris, J.W. Jr.; Khachaturyan, A.G.

1979-03-01

A model of coarsening in a heterogeneous cubic alloy with cubic or tetragonal precipitates is proposed. According to the model the coarsening is controlled by the relaxation of the elastic strain energy. The computer simulation of coarsening demonstrates good agreement with electron microscopic observation of the structure and diffraction pattern

Computer simulation of the formation of ''tweed'' and modulated structures in decomposition reactions

International Nuclear Information System (INIS)

Chen, S.; Morris, J.W. Jr.; Khachaturyan, A.G.

1979-01-01

A model of coarsening in a heterogeneous cubic alloy with cubic or tetragonal precipitates is proposed. According to the model the coarsening is controlled by the relaxation of the elastic strain energy. The computer simulation of coarsening demonstrates good agreement with electron microscopic observation of the structure and diffraction pattern

Observation of Anomalous Properties associated with the Low Temperature Structural Distortion in β-FeSe and Related Superconductorsa

Directory of Open Access Journals (Sweden)

Wu M. K.

2012-03-01

Full Text Available The discovery of Superconductivity in the tetragonal phase FeSe provides a unique platform for the detailed investigation of the correlation between the physical properties and crystal structure to better understand the possible origin of superconductivity in the new iron-based superconductors. We have carried out a series of properties characterizations by measuring magnetic susceptibility, Raman, NMR and femtosecond spectroscopy on single crystals and epitaxial thin films of the FeSe and Te-doped Fe(SeTe samples. Our results show clearly the presence of anomalies in all the characterized properties at the temperature where a structural distortion from tetragonal to orthorhombic (or monoclinic appears for all superconducting samples, but not in the non-superconducting ones. This structural distortion was observed not accompanied by a magnetic ordering as commonly occurs in the parent compounds of FeAs-based superconductors. All the observations suggest that the low temperature structural distortion is essential for the occurrence of superconductivity in the FeSe and related compounds. Details of the experimental results will be presented and discussed.

Pre-Big Bang, space-time structure, asymptotic Universe

Directory of Open Access Journals (Sweden)

Gonzalez-Mestres Luis

2014-04-01

Full Text Available Planck and other recent data in Cosmology and Particle Physics can open the way to controversial analyses concerning the early Universe and its possible ultimate origin. Alternatives to standard cosmology include pre-Big Bang approaches, new space-time geometries and new ultimate constituents of matter. Basic issues related to a possible new cosmology along these lines clearly deserve further exploration. The Planck collaboration reports an age of the Universe t close to 13.8 Gyr and a present ratio H between relative speeds and distances at cosmic scale around 67.3 km/s/Mpc. The product of these two measured quantities is then slightly below 1 (about 0.95, while it can be exactly 1 in the absence of matter and cosmological constant in patterns based on the spinorial space-time we have considered in previous papers. In this description of space-time we first suggested in 1996-97, the cosmic time t is given by the modulus of a SU(2 spinor and the Lundmark-Lemaître-Hubble (LLH expansion law turns out to be of purely geometric origin previous to any introduction of standard matter and relativity. Such a fundamental geometry, inspired by the role of half-integer spin in Particle Physics, may reflect an equilibrium between the dynamics of the ultimate constituents of matter and the deep structure of space and time. Taking into account the observed cosmic acceleration, the present situation suggests that the value of 1 can be a natural asymptotic limit for the product H t in the long-term evolution of our Universe up to possible small corrections. In the presence of a spinorial space-time geometry, no ad hoc combination of dark matter and dark energy would in any case be needed to get an acceptable value of H and an evolution of the Universe compatible with observation. The use of a spinorial space-time naturally leads to unconventional properties for the space curvature term in Friedmann-like equations. It therefore suggests a major modification of

Co-existence of tetragonal and monoclinic phases and multiferroic properties for x ⩽ 0.30 in the (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} system

Energy Technology Data Exchange (ETDEWEB)

Sharma, Subhash; Singh, Vikash [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India); Kotnala, R.K. [National Physical Laboratory (CSIR), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Ranjan, Rajeev [Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India); Dwivedi, R.K., E-mail: rk.dwivedi@jiit.ac.in [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India)

2014-11-25

Highlights: • Synthesis of (1 − x)PbZr{sub 0.52}Ti{sub 0.48}O{sub 3}–(x)BiFeO{sub 3} with x ⩽ 0.30 by sol–gel method. • Structural phase transformation with x has been revealed by Rietveld analysis. • Raman analysis supports structural phase transition. • Occurrence of MC is a strong evidence of magneto-electric coupling. • Enhance magnetization is obtained in the dominant monoclinic phase for x ⩾0.15. - Abstract: Compositions with x ⩽ 0.30 in the system (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} were synthesized by sol–gel method. Rietveld analysis of X-ray diffraction data reveals tetragonal structure (P4mm) for x ⩽ 0.05 and monoclinic (Cm) phase along with the existence of tetragonal phase for 0.10 ⩽ x ⩽ 0.25 and monoclinic phase for x = 0.30. Transformation of E(2TO) and E + B1 vibrational modes in the range 210–250 cm{sup −1} (present for x ⩽ 0.25) into A′ + A″ modes at ∼236 cm{sup −1} for x = 0.30, and occurrence of new vibrational modes A′ and A″ in Raman spectra for x ⩾ 0.10 unambiguously support the presence of monoclinic phase. Occurrence of remnant polarisation and enhanced magnetization with concentration of BiFeO{sub 3} indicates superior multiferroic properties. Variation of magneto-capacitance with applied magnetic field is a strong evidence of magneto-electric multiferroic coupling in these materials.

Hierarchical phase space structure of dark matter haloes: Tidal debris, caustics, and dark matter annihilation

International Nuclear Information System (INIS)

Afshordi, Niayesh; Mohayaee, Roya; Bertschinger, Edmund

2009-01-01

Most of the mass content of dark matter haloes is expected to be in the form of tidal debris. The density of debris is not constant, but rather can grow due to formation of caustics at the apocenters and pericenters of the orbit, or decay as a result of phase mixing. In the phase space, the debris assemble in a hierarchy that is truncated by the primordial temperature of dark matter. Understanding this phase structure can be of significant importance for the interpretation of many astrophysical observations and, in particular, dark matter detection experiments. With this purpose in mind, we develop a general theoretical framework to describe the hierarchical structure of the phase space of cold dark matter haloes. We do not make any assumption of spherical symmetry and/or smooth and continuous accretion. Instead, working with correlation functions in the action-angle space, we can fully account for the hierarchical structure (predicting a two-point correlation function ∝ΔJ -1.6 in the action space), as well as the primordial discreteness of the phase space. As an application, we estimate the boost to the dark matter annihilation signal due to the structure of the phase space within virial radius: the boost due to the hierarchical tidal debris is of order unity, whereas the primordial discreteness of the phase structure can boost the total annihilation signal by up to an order of magnitude. The latter is dominated by the regions beyond 20% of the virial radius, and is largest for the recently formed haloes with the least degree of phase mixing. Nevertheless, as we argue in a companion paper, the boost due to small gravitationally-bound substructure can dominate this effect at low redshifts.

Hierarchical phase space structure of dark matter haloes: Tidal debris, caustics, and dark matter annihilation

Science.gov (United States)

Afshordi, Niayesh; Mohayaee, Roya; Bertschinger, Edmund

2009-04-01

Most of the mass content of dark matter haloes is expected to be in the form of tidal debris. The density of debris is not constant, but rather can grow due to formation of caustics at the apocenters and pericenters of the orbit, or decay as a result of phase mixing. In the phase space, the debris assemble in a hierarchy that is truncated by the primordial temperature of dark matter. Understanding this phase structure can be of significant importance for the interpretation of many astrophysical observations and, in particular, dark matter detection experiments. With this purpose in mind, we develop a general theoretical framework to describe the hierarchical structure of the phase space of cold dark matter haloes. We do not make any assumption of spherical symmetry and/or smooth and continuous accretion. Instead, working with correlation functions in the action-angle space, we can fully account for the hierarchical structure (predicting a two-point correlation function ∝ΔJ-1.6 in the action space), as well as the primordial discreteness of the phase space. As an application, we estimate the boost to the dark matter annihilation signal due to the structure of the phase space within virial radius: the boost due to the hierarchical tidal debris is of order unity, whereas the primordial discreteness of the phase structure can boost the total annihilation signal by up to an order of magnitude. The latter is dominated by the regions beyond 20% of the virial radius, and is largest for the recently formed haloes with the least degree of phase mixing. Nevertheless, as we argue in a companion paper, the boost due to small gravitationally-bound substructure can dominate this effect at low redshifts.

Spectral investigation of a complex space charge structure in plasma

International Nuclear Information System (INIS)

Gurlui, S.; Dimitriu, D. G.; Ionita, C.; Schrittwieser, R. W.

2009-01-01

Complex space charge structures bordered by electrical double layers were spectrally investigated in argon plasma in the domain 400-1000 nm, identifying the lines corresponding to the transitions from different excited states of argon. The electron excitation temperature in the argon atoms was estimated from the spectral lines intensity ratio. (authors)

Cloning, expression and purification of cytochrome c{sub 6} from the brown alga Hizikia fusiformis and complete X-ray diffraction analysis of the structure

Energy Technology Data Exchange (ETDEWEB)

Akazaki, Hideharu [Bio-organic Chemistry Laboratory, Graduate School of Bioresource Sciences, Nihon University, Kameino 1866, Fujisawa-shi, Kanagawa 252-8510 (Japan); Kawai, Fumihiro [Protein Design Laboratory, Graduate School of Integrated Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi, Yokohama 230-0045 (Japan); Chida, Hirotaka; Matsumoto, Yuichirou; Hirayama, Mao; Hoshikawa, Ken [Bio-organic Chemistry Laboratory, Graduate School of Bioresource Sciences, Nihon University, Kameino 1866, Fujisawa-shi, Kanagawa 252-8510 (Japan); Unzai, Satoru [Protein Design Laboratory, Graduate School of Integrated Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi, Yokohama 230-0045 (Japan); Hakamata, Wataru; Nishio, Toshiyuki; Park, Sam-Yong; Oku, Tadatake, E-mail: oku@brs.nihon-u.ac.jp [Bio-organic Chemistry Laboratory, Graduate School of Bioresource Sciences, Nihon University, Kameino 1866, Fujisawa-shi, Kanagawa 252-8510 (Japan)

2008-08-01

The crystal structure of cytochrome c{sub 6} from the brown alga H. fusiformis has been determined at 1.6 Å resolution. The amino-acid sequence and tertiary structure of H. fusiformis cytochrome c{sub 6} were very similar to those of red algal cytochrome c{sub 6} rather than those of green algal cytochrome c{sub 6}. The primary sequence of cytochrome c{sub 6} from the brown alga Hizikia fusiformis has been determined by cDNA cloning and the crystal structure has been solved at 1.6 Å resolution. The crystal belonged to the tetragonal space group P4{sub 1}2{sub 1}2, with unit-cell parameters a = b = 84.58, c = 232.91 Å and six molecules per asymmetric unit. The genome code, amino-acid sequence and crystal structure of H. fusiformis cytochrome c{sub 6} were most similar to those of red algal cytochrome c{sub 6}. These results support the hypothesis that brown algae acquired their chloroplasts via secondary endosymbiosis involving a red algal endosymbiont and a eukaryote host.

Space Launch System, Core Stage, Structural Test Design and Implementation

Science.gov (United States)

Shaughnessy, Ray

2017-01-01

As part of the National Aeronautics and Space Administration's (NASA) Space Launch System (SLS) Program, engineers at NASA's Marshall Space Flight Center (MSFC) in Huntsville, Alabama are working to design, develop and implement the SLS Core Stage structural testing. The SLS will have the capability to return humans to the Moon and beyond and its first launch is scheduled for December of 2017. The SLS Core Stage consist of five major elements; Forward Skirt, Liquid Oxygen (LOX) tank, Intertank (IT), Liquid Hydrogen (LH2) tank and the Engine Section (ES). Structural Test Articles (STA) for each of these elements are being designed and produced by Boeing at Michoud Assembly Facility located in New Orleans, La. The structural test for the Core Stage STAs (LH2, LOX, IT and ES) are to be conducted by the MSFC Test Laboratory. Additionally, the MSFC Test Laboratory manages the Structural Test Equipment (STE) design and development to support the STAs. It was decided early (April 2012) in the project life that the LH2 and LOX tank STAs would require new test stands and the Engine Section and Intertank would be tested in existing facilities. This decision impacted schedules immediately because the new facilities would require Construction of Facilities (C of F) funds that require congressional approval and long lead times. The Engine Section and Intertank structural test are to be conducted in existing facilities which will limit lead times required to support the first launch of SLS. With a SLS launch date of December, 2017 Boeing had a need date for testing to be complete by September of 2017 to support flight certification requirements. The test facilities were required to be ready by October of 2016 to support test article delivery. The race was on to get the stands ready before Test Article delivery and meet the test complete date of September 2017. This paper documents the past and current design and development phases and the supporting processes, tools, and

Preliminary results on the dynamics of large and flexible space structures in Halo orbits

Science.gov (United States)

Colagrossi, Andrea; Lavagna, Michèle

2017-05-01

The global exploration roadmap suggests, among other ambitious future space programmes, a possible manned outpost in lunar vicinity, to support surface operations and further astronaut training for longer and deeper space missions and transfers. In particular, a Lagrangian point orbit location - in the Earth- Moon system - is suggested for a manned cis-lunar infrastructure; proposal which opens an interesting field of study from the astrodynamics perspective. Literature offers a wide set of scientific research done on orbital dynamics under the Three-Body Problem modelling approach, while less of it includes the attitude dynamics modelling as well. However, whenever a large space structure (ISS-like) is considered, not only the coupled orbit-attitude dynamics should be modelled to run more accurate analyses, but the structural flexibility should be included too. The paper, starting from the well-known Circular Restricted Three-Body Problem formulation, presents some preliminary results obtained by adding a coupled orbit-attitude dynamical model and the effects due to the large structure flexibility. In addition, the most relevant perturbing phenomena, such as the Solar Radiation Pressure (SRP) and the fourth-body (Sun) gravity, are included in the model as well. A multi-body approach has been preferred to represent possible configurations of the large cis-lunar infrastructure: interconnected simple structural elements - such as beams, rods or lumped masses linked by springs - build up the space segment. To better investigate the relevance of the flexibility effects, the lumped parameters approach is compared with a distributed parameters semi-analytical technique. A sensitivity analysis of system dynamics, with respect to different configurations and mechanical properties of the extended structure, is also presented, in order to highlight drivers for the lunar outpost design. Furthermore, a case study for a large and flexible space structure in Halo orbits around

Protein Loop Structure Prediction Using Conformational Space Annealing.

Science.gov (United States)

Heo, Seungryong; Lee, Juyong; Joo, Keehyoung; Shin, Hang-Cheol; Lee, Jooyoung

2017-05-22

We have developed a protein loop structure prediction method by combining a new energy function, which we call E PLM (energy for protein loop modeling), with the conformational space annealing (CSA) global optimization algorithm. The energy function includes stereochemistry, dynamic fragment assembly, distance-scaled finite ideal gas reference (DFIRE), and generalized orientation- and distance-dependent terms. For the conformational search of loop structures, we used the CSA algorithm, which has been quite successful in dealing with various hard global optimization problems. We assessed the performance of E PLM with two widely used loop-decoy sets, Jacobson and RAPPER, and compared the results against the DFIRE potential. The accuracy of model selection from a pool of loop decoys as well as de novo loop modeling starting from randomly generated structures was examined separately. For the selection of a nativelike structure from a decoy set, E PLM was more accurate than DFIRE in the case of the Jacobson set and had similar accuracy in the case of the RAPPER set. In terms of sampling more nativelike loop structures, E PLM outperformed E DFIRE for both decoy sets. This new approach equipped with E PLM and CSA can serve as the state-of-the-art de novo loop modeling method.

The Perspective Structure of Visual Space

Science.gov (United States)

2015-01-01

Luneburg’s model has been the reference for experimental studies of visual space for almost seventy years. His claim for a curved visual space has been a source of inspiration for visual scientists as well as philosophers. The conclusion of many experimental studies has been that Luneburg’s model does not describe visual space in various tasks and conditions. Remarkably, no alternative model has been suggested. The current study explores perspective transformations of Euclidean space as a model for visual space. Computations show that the geometry of perspective spaces is considerably different from that of Euclidean space. Collinearity but not parallelism is preserved in perspective space and angles are not invariant under translation and rotation. Similar relationships have shown to be properties of visual space. Alley experiments performed early in the nineteenth century have been instrumental in hypothesizing curved visual spaces. Alleys were computed in perspective space and compared with reconstructed alleys of Blumenfeld. Parallel alleys were accurately described by perspective geometry. Accurate distance alleys were derived from parallel alleys by adjusting the interstimulus distances according to the size-distance invariance hypothesis. Agreement between computed and experimental alleys and accommodation of experimental results that rejected Luneburg’s model show that perspective space is an appropriate model for how we perceive orientations and angles. The model is also appropriate for perceived distance ratios between stimuli but fails to predict perceived distances. PMID:27648222

Ordered perovskites with cationic vacancies. 6. Structure determination on Ba/sub 2/Cesub(3/4)sup(IV)vacant sub(1/4)Sbsup(V)O/sub 6/

Energy Technology Data Exchange (ETDEWEB)

Treiber, U; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1980-04-01

The ochre coloured Ba/sub 2/Cesub(3/4)sup(IV)vacantsub(1/4)Sbsup(V)O/sub 6/ crystallizes in a tetragonal superstructure of the perovskite type (a=11.95/sub 4/A; c=17.00/sub 0/A) with 16 formula units in the cell: Ba/sub 32/Ce/sub 12/vacant/sub 4/Sb/sub 16/O/sub 96/. The intensity calculations on powder data gives with the space group P4/mmm a refined, intensity related R' value of 4.9%. In the structure the four cationic vacancies are ordered. They form a face centered lattice. All barium ions are displaced by approximately 0.29 A in the direction of the neighbouring vacancies, while the rest of the cations maintain their ideal positions.

Correlation between atomic structure and magnetic properties of La0.7Ca0.3MnO3 thin films grown on SrTiO3 (1 0 0)

International Nuclear Information System (INIS)

Rubio-Zuazo, J.; Andres, A. de; Taboada, S.; Prieto, C.; Martinez, J.L.; Castro, G.R.

2005-01-01

The crystallographic structure of La 0.7 Ca 0.3 MnO 3 (LCMO) ultra-thin films grown on SrTiO 3 (0 0 1) has been investigated by surface X-ray diffraction (SXD) and the correlation between their transport and magnetic properties and crystallographic structure is discussed. LCMO thin films in a thickness range between 2.4 and 27 nm were grown by DC-sputtering on SrTiO 3 (0 0 1). We distinguish two different crystallographic structures associated to the 2.4 and 27 nm thin films, respectively. The 27 nm film structure corresponds to a tetragonal perovskite (space group Pbnm), as has been reported for bulk LCMO. For the 2.4 nm film the La/Ca ions are located at the regular position of an ideal perovskite and the MnO 6 octahedrons are aligned along the c-axis. The MnO 2 stacking layer (basal plane) is distorted and coplanar to the a-b crystallographic axis with an anti-correlation between octahedron layers. This observed distortion is not compatible with the Pbnm space group. The new phase, which cannot be excluded to coexist at the interface of thicker films, can be described, as an example, through an I4/mcm or Pbcn space group. Based on the observed structure, plausible models to explain their transport and magnetic behaviour are proposed. For the 2.4 nm film, an octahedron in-plane (basal plane) distortion induced by the substrate is observed. Thicker films behave structurally and magnetically as bulk-like materials

Structural, dielectric and impedance properties of Ca(Fe2/3W1/3)O3 nanoceramics

International Nuclear Information System (INIS)

Choudhary, R.N.P.; Pradhan, Dillip K.; Tirado, C.M.; Bonilla, G.E.; Katiyar, R.S.

2007-01-01

The polycrystalline nanoceramics (∼60 nm) of Ca(Fe 2/3 W 1/3 )O 3 (CFW) were synthesized by mechanochemical and solid-state reaction techniques. Preliminary X-ray structural analysis of CFW suggested the formation of single-phase compound in tetragonal crystal system (distorted structure of ideal perovskite). The large distortion (∼16%) is supported by a large deviation of tolerance factor t=0.86 from unity (for ideal perovskite). The SEM micrograph shows the polycrystalline nature of the sample with different grain sizes, which are inhomogeneously distributed through the sample surface. Detailed studies of dielectric and impedance properties of the material in a wide range of frequency (1 kHz-1 MHz) and temperatures (300-630 K) show that these properties are strongly temperature and frequency dependent. The nature of variation of AC conductivity exhibits a progressive increase in AC conductivity on increasing temperature. The oxygen vacancies, space charge and mobile charge carriers play an important role in relaxation and conduction process. The relaxation process in the material was found to be of non-Debye type

Passive Wireless Sensor System for Space and Structural Health Monitoring, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — Aviana Molecular (Aviana) and the University of Central Florida (UCF) propose to develop a Passive Wireless Sensor System (PWSS) for Structural Health Monitoring...

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

Science.gov (United States)

Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

2017-08-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

Yang-Mills solutions and Spin(7)-instantons on cylinders over coset spaces with G2-structure

International Nuclear Information System (INIS)

Haupt, Alexander S.

2016-01-01

We study g-valued Yang-Mills fields on cylinders Z(G/H)=ℝ×G/H, where G/H is a compact seven-dimensional coset space with G 2 -structure, g is the Lie algebra of G, and Z(G/H) inherits a Spin(7)-structure. After imposing a general G-invariance condition, Yang-Mills theory with torsion on Z(G/H) reduces to Newtonian mechanics of a point particle moving in ℝ n under the influence of some quartic potential and possibly additional constraints. The kinematics and dynamics depends on the chosen coset space. We consider in detail three coset spaces with nearly parallel G 2 -structure and four coset spaces with SU(3)-structure. For each case, we analyze the critical points of the potential and present a range of finite-energy solutions. We also study a higher-dimensional analog of the instanton equation. Its solutions yield G-invariant Spin(7)-instanton configurations on Z(G/H), which are special cases of Yang-Mills configurations with torsion.

Measurement and evaluation of the summer microclimate in the semi-enclosed space under a membrane structure

Energy Technology Data Exchange (ETDEWEB)

He, Jiang; Hoyano, Akira [Department of Environmental Science and Technology, Interdisciplinary Graduate School, Tokyo Institute of Technology, 4259-G5-2 Nagatsuta-cho, Midori-ku, Yokohama 226-8502 (Japan)

2010-01-15

This study aims to clarify the summer microclimate in membrane structure buildings with semi-outdoor spaces and develop a computational simulation tool for designing a comfortable urban environment using membrane structures. Field measurements were conducted in a membrane structure building with a semi-outdoor space during a summer period. The present paper describes analysis results of measurement data for vertical distributions of air temperature and velocity under the membrane structure on clear sunny days. The following subjects were also discussed: (1) the effect of solar transmission on the warming of air temperature by the floor under the membrane structure; (2) the temperature reduction effect of ventilation by wind; (3) evaluation of thermal comfort in the living space under the membrane structure in terms of a thermal comfort index (new standard effective temperature: SET*). In order to demonstrate the capability to improve the thermal environment in the test membrane structure building, an evaporative cooling pavement was assumed to be applied to the ground under the membrane structure. The microclimatic modifying effect of this passive cooling strategy was evaluated using a numerical simulation method of coupling computational fluid dynamics (CFD) with a 3D-CAD-based thermal simulation tool developed by the authors' research group. Simulation results show that the proposed simulation method is capable of quantifying spatial distributions of surface temperature, air temperature, air velocity and moisture in the living space under the membrane structure. The thermal comfort index (SET*) can also be estimated using these simulated results. (author)

Thermodynamics of the tetragonal to monoclinic phase transformation in constrained zirconia microcrystals

International Nuclear Information System (INIS)

Garvie, R.C.; Swain, M.V.

1985-01-01

End-point thermodynamic analyses were made of the tetragonal to monoclinic transformation (t -> m) occurring in ZrO 2 precipitates in a Ca-PSZ alloy and particles in Al 2 O 3 -ZrO 2 composites. Calculated plots of the reciprocal critical size for transformation temperature were in excellent agreement with experiment data for both systems. Contributions to the total free energy change included bulk chemical, dilatational and residual shear strain energies and also interfacial energies. The latter term consisted of contributions from the change in the chemical surface free energy, the presence of twin boundaries in the precipitate (particle) - matrix interfacial energy. The major impediment to the transformation was the shear strain energy which could not be reduced sufficiently by twinning alone. The t -> m reaction proceeded spontaneously when the energy barrier was reduced by the response of the particle - matrix interface. The response comprised loss of coherency and grain boundary microcracking for the Ca/PSZ and Al 2 O 3 -ZrO 2 alloys, respectively. These results are in accord with recent suggestions that either a stress-free strain or a free surface is a necessary condition for the initiation of a martensitic transformation. (author)

Overexpression, purification, crystallization and preliminary structural studies of p-coumaric acid decarboxylase from Lactobacillus plantarum

International Nuclear Information System (INIS)

Rodríguez, Héctor; Rivas, Blanca de las; Muñoz, Rosario; Mancheño, José M.

2007-01-01

The enzyme p-coumaric acid decarboxylase (PDC) from L. plantarum has been recombinantly expressed, purified and crystallized. The structure has been solved at 2.04 Å resolution by the molecular-replacement method. The substrate-inducible p-coumaric acid decarboxylase (PDC) from Lactobacillus plantarum has been overexpressed in Escherichia coli, purified and confirmed to possess decarboxylase activity. The recombinant His 6 -tagged enzyme was crystallized using the hanging-drop vapour-diffusion method from a solution containing 20%(w/v) PEG 4000, 12%(w/v) 2-propanol, 0.2 M sodium acetate, 0.1 M Tris–HCl pH 8.0 with 0.1 M barium chloride as an additive. Diffraction data were collected in-house to 2.04 Å resolution. Crystals belonged to the tetragonal space group P4 3 , with unit-cell parameters a = b = 43.15, c = 231.86 Å. The estimated Matthews coefficient was 2.36 Å 3 Da −1 , corresponding to 48% solvent content, which is consistent with the presence of two protein molecules in the asymmetric unit. The structure of PDC has been determined by the molecular-replacement method. Currently, the structure of PDC complexed with substrate analogues is in progress, with the aim of elucidating the structural basis of the catalytic mechanism

Overexpression, purification, crystallization and preliminary structural studies of p-coumaric acid decarboxylase from Lactobacillus plantarum

Energy Technology Data Exchange (ETDEWEB)

Rodríguez, Héctor; Rivas, Blanca de las; Muñoz, Rosario [Instituto de Fermentaciones Industriales, CSIC, Juan de la Cierva 3, 28006 Madrid (Spain); Mancheño, José M., E-mail: xjosemi@iqfr.csic.es [Grupo de Cristalografía Macromolecular y Biología Estructural, Instituto Rocasolano, CSIC, Serrano 119, 28006 Madrid (Spain); Instituto de Fermentaciones Industriales, CSIC, Juan de la Cierva 3, 28006 Madrid (Spain)

2007-04-01

The enzyme p-coumaric acid decarboxylase (PDC) from L. plantarum has been recombinantly expressed, purified and crystallized. The structure has been solved at 2.04 Å resolution by the molecular-replacement method. The substrate-inducible p-coumaric acid decarboxylase (PDC) from Lactobacillus plantarum has been overexpressed in Escherichia coli, purified and confirmed to possess decarboxylase activity. The recombinant His{sub 6}-tagged enzyme was crystallized using the hanging-drop vapour-diffusion method from a solution containing 20%(w/v) PEG 4000, 12%(w/v) 2-propanol, 0.2 M sodium acetate, 0.1 M Tris–HCl pH 8.0 with 0.1 M barium chloride as an additive. Diffraction data were collected in-house to 2.04 Å resolution. Crystals belonged to the tetragonal space group P4{sub 3}, with unit-cell parameters a = b = 43.15, c = 231.86 Å. The estimated Matthews coefficient was 2.36 Å{sup 3} Da{sup −1}, corresponding to 48% solvent content, which is consistent with the presence of two protein molecules in the asymmetric unit. The structure of PDC has been determined by the molecular-replacement method. Currently, the structure of PDC complexed with substrate analogues is in progress, with the aim of elucidating the structural basis of the catalytic mechanism.