Directory of Open Access Journals (Sweden)
J. Piątkowski
2009-07-01
Full Text Available Adding high-melting point elements (Mo, Nb, Ni, Ti, W to complex silumins results in hardening of the latter ones, owing to the formation of new intermetallic phases of the AlxMey type, with refinement of dendrites in α solution and crystals in β phase. The hardening is also due to the effect of various inoculants. An addition of the inoculant is expected to form substrates, the crystal lattice of which, or some (privileged lattice planes and interatomic spaces should bear a strong resemblance to the crystal nucleus. To verify this statement, using binary phase equilibria systems, the coefficient of crystal lattice matching, being one of the measures of the crystallographic similarity, was calculated. A compatibility of this parameter (up to 20% may decide about the structure compatibility between the substrate and crystal which, in turn, is responsible for the effectiveness of alloy modification. Investigations have proved that, given the temperature range of their formation, the density, the lattice type, and the lattice parameter, some intermetallic phases of the AlxMey type can act as substrates for the crystallisation of aluminium and silicon, and some of the silumin hardening phases.
Measurement of lattice parameters of single crystals and thin layers
Czech Academy of Sciences Publication Activity Database
Drahokoupil, Jan; Veřtát, P.; Richterová, Kristina; Laufek, František
2014-01-01
Roč. 21, č. 2 (2014), s. 97-97 ISSN 1211-5894. [Struktura 2014 : kolokvium Krystalografické společnosti. 09.06.2014-12.06.2014, Kutná Hora] Institutional support: RVO:68378271 Keywords : XRD * lattice parameters Subject RIV: BM - Solid Matter Physics ; Magnetism http://www. xray .cz/ms/bul2014-2/wednesday1.pdf
The influence of high hydrostatic pressure on lattice parameters of a single crystal of BaTiO3
International Nuclear Information System (INIS)
Malinowski, M.; Lukaszewicz, K.; Asbrink, S.
1986-01-01
The lattice parameters of a single crystal of BaTiO 3 have been measured under high hydrostatic pressure up to 5 GPa using a diamond-anvil high-pressure cell of a new design. The lattice becomes cubic at 2.08(8) GPa and stays cubic at higher pressures. The pressure dependence of the tetragonal-cubic transition temperature is estimated to be -46 K GPa -1 . (orig.)
International Nuclear Information System (INIS)
Kucytowski, J.; Wokulska, K.; Kazmierczak-Balata, A.; Bodzenta, J.; Lukasiewicz, T.; Hofman, B.; Pyka, M.
2008-01-01
The influence of neodymium doping on YVO 4 single crystals has been studied. The crystals were grown by the Czochralski method. One of them was pure YVO 4 and the others were doped with neodymium (YVO 4 :Nd) at various concentrations of Nd = 0.3-3.0 at.%. The changes of the lattice parameters were determined by the Bond's method [W.L. Bond, Acta Cryst. 13 (1960) 814]. The thermal diffusivity and the velocity of ultrasound using the photothermal method with mirage effect and the pulse echo method [J. Bodzenta, M. Pyka, J. Phys. IV France 137 (2006) 259] were measured. In the examined crystals, it was found that the lattice parameters increase while the thermal diffusivity decreases with increasing concentration of Nd atoms
Transmission Electron Microscope Measures Lattice Parameters
Pike, William T.
1996-01-01
Convergent-beam microdiffraction (CBM) in thermionic-emission transmission electron microscope (TEM) is technique for measuring lattice parameters of nanometer-sized specimens of crystalline materials. Lattice parameters determined by use of CBM accurate to within few parts in thousand. Technique developed especially for use in quantifying lattice parameters, and thus strains, in epitaxial mismatched-crystal-lattice multilayer structures in multiple-quantum-well and other advanced semiconductor electronic devices. Ability to determine strains in indivdual layers contributes to understanding of novel electronic behaviors of devices.
International Nuclear Information System (INIS)
Damm, J.Z.; Stepien-Damm, J.
1980-01-01
The changes of lattice parameter and colour centre concentration are examined in KCl crystals (both pure and Me 2+ -doped) irradiated by γ-rays at room temperature. For the pure crystals the relative volume change vs. F-centre concentration plot reveals the presence of two stages, one ascribed to the introduction of colour centre pairs (or F centres only) and other to the generation of new dislocations (or new dislocations with trapped-hole centres). In Me 2+ doped crystals the lattice expansion bears a complex character (in the initial irradiation stage a transient maximum appears). Additional anomaly appears in Eu 2+ KCl in the high-dose range where in spite of a distinct F-centre concentration drop a marked raise of the lattice parameter is observed. (author)
Energy Technology Data Exchange (ETDEWEB)
Li, Chao-Ying; Liu, Shi-Fei; Fu, Jin-Xian [Shangrao Normal University, Jiangxi (China). School of Physics and Electronic Information
2016-07-01
The electron paramagnetic resonance (EPR) parameters [i.e. g factors g{sub i} (i=x, y, z) and hyperfine structure constants A{sub i}] and the local lattice structure for the Cu{sup 2+} centre in Tl{sub 2}Zn(SO{sub 4}){sub 2}.6H{sub 2}O (TZSH) crystal were theoretically investigated by utilising the perturbation formulae of these parameters for a 3d{sup 9} ion under rhombically elongated octahedra. In the calculations, the admixture of d orbitals in the ground state and the ligand orbital and spin-orbit coupling interactions are taken into account based on the cluster approach. The theoretical EPR parameters show good agreement with the observed values, and the Cu{sup 2+}-H{sub 2}O bond lengths are obtained as follows: R{sub x}∼1.98 Aa, R{sub y}∼2.09 Aa, R{sub z}∼2.32 Aa. The results are discussed.
Lattice dynamics of ionic crystals
International Nuclear Information System (INIS)
Mahan, G.D.
1990-01-01
The theory of lattice dynamics for ionic and rare-gas crystals is derived in the harmonic approximation. We start from a Hamiltonian and average over electron coordinates in order to obtain an effective interaction between ion displacements. We assume that electronic excitations are localized on a single ion, which limits the theory to ionic crystals. The deformation-dipole model and the indirect-ionic-interaction model are derived. These two contributions are closely linked, and together provide an accurate description of short-range forces
International Nuclear Information System (INIS)
Pinegin, V.I.; Koz'ma, A.A.; Fuks, M.Ya.
1985-01-01
Errors are accounted for the sloping scanning that is a base of X-ray tenzometry and requires high accuracy of lattice parameter determination including a limp state parameter. A technique is suggested for elimination of systematic alignment errors due to deviation of the primary beam and eccentricity of an irradiated sample surface relative to the main axis of a goniometer. The technique allows to decrease a relative error in interplanar distance determination from 10 -4 to 10 -5 using the DRON-20 diffractometer. Analytical expressions are obtained for correction calculations. The technique can be used in sloping scanning of imperfect single- and polycrystals. Experimental test of the technique has been carried out with epitaxy single-crystal nickel films 500 to 2000 A thick with the use of copper radiation
International Nuclear Information System (INIS)
Elcoro, Luis; Etxebarria, Jesus
2011-01-01
The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used solid-state textbooks. Frequently, pair interaction is even considered to be the most general situation. In addition, it is shown that the demand of rotational invariance in an infinite crystal leads to inconsistencies in the symmetry of the elastic tensor. However, for finite crystals, no problems arise, and the Huang conditions are deduced using exclusively a microscopic approach for the elasticity theory, without making any reference to macroscopic parameters. This work may be useful in both undergraduate and graduate level courses to point out the crudeness of the pair-potential interaction and to explore the limits of the infinite-crystal approximation.
Change of lattice parameters in highly disperse nickel powders
International Nuclear Information System (INIS)
Gamarnik, M.Ya.
1991-01-01
A monotonous increase of the lattice parameters with the decrease of particle size is established by an X-ray study for highly disperse nickel powders in the interval of sizes from 4.9 to 35 nm. The relative changes of lattice parameters are from 4.9x10 -3 ±5x10 -4 up to 3x10 -4 ±1x10 -4 . The effect is explained by the decrease of the intracrystalline pressure in small particles stipulated by electrostatic interaction of the elements of crystal charge lattice. A calculated dependence of the lattice parameters which agrees with experimental curve is obtained in the framework of the model suggested by the charge lattice represented by an ion-electron lattice of positive ions and collectivized electrons with regard of the lattice of atomic neutral cores (the contribution of the latter is proved very small as found from the calculations). (orig.)
Optical spectra and lattice dynamics of molecular crystals
Zhizhin, GN
1995-01-01
The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals. In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.
Lattice parameters guide superconductivity in iron-arsenides
Konzen, Lance M. N.; Sefat, Athena S.
2017-03-01
The discovery of superconducting materials has led to their use in technological marvels such as magnetic-field sensors in MRI machines, powerful research magnets, short transmission cables, and high-speed trains. Despite such applications, the uses of superconductors are not widespread because they function much below room-temperature, hence the costly cooling. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), much intense effort has tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped ‘parent’ materials that undergo a superconducting transition upon small chemical substitutions in them. As it is currently unclear which ‘dopants’ can favor superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-arsenide-based crystals (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce ‘in-plane’ superconductivity. The review of lattice parameter trends in iron-arsenides presented here should guide synthesis of new materials and provoke theoretical input, giving clues for HTS.
Lattice effects in YVO3 single crystal
Marquina, C; Sikora, M; Ibarra, MR; Nugroho, AA; Palstra, TTM
In this paper we report on the lattice effects in the Mott insulator yttrium orthovanadate (YVO3). Linear thermal expansion and magnetostriction experiments have been performed on a single crystal, in the temperature range from 5 K to room temperature. The YVO3 orders antiferromagnetically at T-N =
Atomic lattice excitons: from condensates to crystals
International Nuclear Information System (INIS)
Kantian, A; Daley, A J; Toermae, P; Zoller, P
2007-01-01
We discuss atomic lattice excitons (ALEs), bound particle-hole pairs formed by fermionic atoms in two bands of an optical lattice. Such a system provides a clean set-up, with tunable masses and interactions, to study fundamental properties of excitons including exciton condensation. We also find that for a large effective mass ratio between particles and holes, effective long-range interactions can mediate the formation of an exciton crystal, for which superfluidity is suppressed. Using a combination of mean-field treatments, bosonized theory based on a Born-Oppenheimer approximation, and one-dimensional (1D) numerical computation, we discuss the properties of ALEs under varying conditions, and discuss in particular their preparation and measurement
Atomic lattice excitons: from condensates to crystals
Energy Technology Data Exchange (ETDEWEB)
Kantian, A [Institute for Quantum Optics and Quantum Information of the Austrian Academy of Sciences, A-6020 Innsbruck (Austria); Daley, A J [Institute for Quantum Optics and Quantum Information of the Austrian Academy of Sciences, A-6020 Innsbruck (Austria); Toermae, P [Nanoscience Center, Department of Physics, University of Jyvaeskylae, PO Box 35, FIN-40014 (Finland); Zoller, P [Institute for Quantum Optics and Quantum Information of the Austrian Academy of Sciences, A-6020 Innsbruck (Austria)
2007-11-15
We discuss atomic lattice excitons (ALEs), bound particle-hole pairs formed by fermionic atoms in two bands of an optical lattice. Such a system provides a clean set-up, with tunable masses and interactions, to study fundamental properties of excitons including exciton condensation. We also find that for a large effective mass ratio between particles and holes, effective long-range interactions can mediate the formation of an exciton crystal, for which superfluidity is suppressed. Using a combination of mean-field treatments, bosonized theory based on a Born-Oppenheimer approximation, and one-dimensional (1D) numerical computation, we discuss the properties of ALEs under varying conditions, and discuss in particular their preparation and measurement.
Low temperature anomalies in the lattice parameters of rare earth compounds and UPd3
International Nuclear Information System (INIS)
Pluemacher, D.
1980-01-01
Using a low temperature diffractometer, intermediate valence effects and crystal defects can be identified from the temperature dependence of the lattice parameters and the Debye-Waller factor. For polycrystalline powder samples the measuring error are too large. For intermediate valence systems the relative change in the 4f-level population probability can be calculated together with the anisotropic effects on the lattice parameters and on the unit cell colume. Pronounced effects on the lattice parameters can be observed in the case of RE Cu 2 Si 2 compounds with crystal fields. (DG) [de
Partial rotational lattice order–disorder in stefin B crystals
International Nuclear Information System (INIS)
Renko, Miha; Taler-Verčič, Ajda; Mihelič, Marko; Žerovnik, Eva; Turk, Dušan
2014-01-01
Crystal lattice disorders are a phenomenon which may hamper the determination of macromolecular crystal structures. Using the case of the crystal structure of stefin B, identification of rotational order–disorder and structure determination are described. At present, the determination of crystal structures from data that have been acquired from twinned crystals is routine; however, with the increasing number of crystal structures additional crystal lattice disorders are being discovered. Here, a previously undescribed partial rotational order–disorder that has been observed in crystals of stefin B is described. The diffraction images revealed normal diffraction patterns that result from a regular crystal lattice. The data could be processed in space groups I4 and I422, yet one crystal exhibited a notable rejection rate in the higher symmetry space group. An explanation for this behaviour was found once the crystal structures had been solved and refined and the electron-density maps had been inspected. The lattice of stefin B crystals is composed of five tetramer layers: four well ordered layers which are followed by an additional layer of alternatively placed tetramers. The presence of alternative positions was revealed by the inspection of electron-density score maps. The well ordered layers correspond to the crystal symmetry of space group I422. In addition, the positions of the molecules in the additional layer are related by twofold rotational axes which correspond to space group I422; however, these molecules lie on the twofold axis and can only be related in a statistical manner. When the occupancies of alternate positions and overlapping are equal, the crystal lattice indeed fulfills the criteria of space group I422; when these occupancies are not equal, the lattice only fulfills the criteria of space group I4
Lattice mechanics of ionic crystals - unified study
International Nuclear Information System (INIS)
Sengupta, S.; Roy, D.; Basu, A.N.
1979-01-01
The up-to-date situation in the understanding of the mechanical properties of ionic solids is reviewed. These properties are determined by the Born-Oppenheimer (B-O) potential energy function. For ionic crystals this potential energy function can be written down with some precision. To keep the expression tractable, the dominant electron deformation, the dipolar deformation, is treated as an adiabatic variable and the energy then becomes a function of both the nuclear coordinates and the ionic dipole moments. All the well known models for ionic crystals are discussed in terms of the energy expression they imply. This makes the comparison straight forward and brings out the essential difference between the models clearly. Next various quantum mechanical treatments for ionic crystals are reviewed. An attempt is made to obtain the B-O potential energy expression using a Heitler-London approach. By comparing the various models one can arrive at some definitive conclusions about the degree of validity and the assumptions underlying these models. Finally a comprehensive review of the results of actual computation on various ionic crystals done by different authors is undertaken. The crucial quantitative results are examined and the success and shortcoming of each calculation are critically analysed. The guiding principle in this part is the unified approach. i.e. to see how far a model with a given set of parameters accounts for both the dynamic and static properties. The discussion is divided in three sections for crystals with sodium chloride, cesium chloride and zinc sulfide structures. Outstanding problems and difficulties in the present understanding are pointed out. (auth.)
Sadowski, W.; Hagemann, H.; François, M.; Bill, H.; Peter, M.; Walker, E.; Yvon, K.
1990-09-01
We report on the growth of Nd 2- xCe xCuO 4- δ single crystals (0590(18) Å). Room temperature Raman spectra reveal a new band at 320 cm -1 which is not observed in Nd 2CuO 4. Raman spectra of crystals with Tc ranging from 7 to 22 K show a systematic intensity change of the broad band at 590 cm -1.
Rho resonance parameters from lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Guo, Dehua; Alexandru, Andrei; Molina, Raquel; Döring, Michael
2016-08-01
We perform a high-precision calculation of the phase shifts for $\\pi$-$\\pi$ scattering in the I = 1, J = 1 channel in the elastic region using elongated lattices with two mass-degenerate quark favors ($N_f = 2$). We extract the $\\rho$ resonance parameters using a Breit-Wigner fit at two different quark masses, corresponding to $m_{\\pi} = 226$MeV and $m_{\\pi} = 315$MeV, and perform an extrapolation to the physical point. The extrapolation is based on a unitarized chiral perturbation theory model that describes well the phase-shifts around the resonance for both quark masses. We find that the extrapolated value, $m_{\\rho} = 720(1)(15)$MeV, is significantly lower that the physical rho mass and we argue that this shift could be due to the absence of the strange quark in our calculation.
Enhancement of polymer dye lasers by multifunctional photonic crystal lattice
DEFF Research Database (Denmark)
Christiansen, Mads Brøkner; Xiao, Sanshui; Mortensen, Asger
2009-01-01
The light output of dye doped hybrid polymer band-edge lasers is increased more than 100 times by using a rectangular lattice photonic crystal, which provides both feedback and couples more pump light into the laser.......The light output of dye doped hybrid polymer band-edge lasers is increased more than 100 times by using a rectangular lattice photonic crystal, which provides both feedback and couples more pump light into the laser....
A novel lattice energy calculation technique for simple inorganic crystals
Energy Technology Data Exchange (ETDEWEB)
Kaya, Cemal [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Banerjee, Priyabrata [Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Durgapur 713209 (India)
2017-01-01
In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.
Lattice Parameter of Polycrystalline Diamond in the Low-Temperature Range
International Nuclear Information System (INIS)
Paszkowicz, W.; Piszora, P.; Lasocha, W.; Margiolaki, I.; Brunelli, M.; Fitch, A.
2010-01-01
The lattice parameter for polycrystalline diamond is determined as a function of temperature in the 4-300 K temperature range. In the range studied, the lattice parameter, expressed in angstrom units, of the studied sample increases according to the equation a = 3.566810(12) + 6.37(41) x 10 -14 T 4 (approximately, from 3.5668 to 3.5673 A). This increase is larger than that earlier reported for pure single crystals. The observed dependence and the resulting thermal expansion coefficient are discussed on the basis of literature data reported for diamond single crystals and polycrystals. (authors)
Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice
Nagatkin, A. N.; Dyshlovenko, P. E.
2018-01-01
The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.
Lattice dynamics and thermal diffuse scattering for molecular crystals
International Nuclear Information System (INIS)
Kroon, P.A.
1977-01-01
Thermal diffuse scattering (TDS) corrections on the observed reflection intensities in the accurate determination of crystal structures by X-ray diffraction are emphasized. A lattice-dynamical model and procedure for lattice-dynamical calculations are set up. Expression for first- and second-order TDS intensity distributions are derived. A comparison with other models is made. First-order TDS corrections for naphtalene at 100 K are presented
Photonic Crystal Waveguides in Triangular Lattice of Nanopillars
DEFF Research Database (Denmark)
Chigrin, Dmitry N.; Lavrinenko, Andrei
2004-01-01
Photonic nanopillars waveguides have been analysed. Dielectric nanopillars are arranged in such way that they from a tringular lattice of 2D photonic crystal. Dispersion of the modes depends on the direction of the triangular lattice, Ã-J or Ã-X, in which nanopillars arrays are extended. Light fi....... Transmission spectra calculated by FDTD method completely reflect peculiarities of modes dispersion, showing up to 80% transmission for a realistic SOI nanopillar structure....
Photographic appraisal of crystal lattice growth technique
Directory of Open Access Journals (Sweden)
Kapoor D
2005-01-01
Full Text Available Concept of creating mechanical retention for bonding through crystal growth has been successfully achieved in the present study. By using polyacrylic acid, sulphated with sulphuric acid as etchant, abundant crystal growth was demonstrated. Keeping in view the obvious benefits of crystal growth technique, the present SEM study was aimed to observe and compare the changes brought about by different etching agents (phosphoric acid, polyacrylic acid and polyacrylic acid sulphated and to evaluate their advantages and disadvantages in an attempt to reduce iatrogenic trauma caused due to surface enamel alteration. Control and experimental groups were made of 24 and 30 premolars, respectively, for scanning electron microscopic appraisal of normal unetched and etched enamel surface and fracture site and finished surface evaluation. When compared with conventional phosphoric acid and weaker polyacrylic acid, investigations indicated that crystal growth treatment on enamel surface caused minimal iatrogenic trauma and surface alteration were restored to the original untreated condition to a large extent.
Size and shape dependent lattice parameters of metallic nanoparticles
International Nuclear Information System (INIS)
Qi, W. H.; Wang, M. P.
2005-01-01
A model is developed to account for the size and shape dependent lattice parameters of metallic nanoparticles, where the particle shape difference is considered by introducing a shape factor. It is predicted that the lattice parameters of nanoparticles in several nanometers decrease with decreasing of the particle size, which is consistent with the corresponding experimental results. Furthermore, it is found that the particle shape can lead to 10% of the total lattice variation. The model is a continuous media model and can deal with the nanoparticles larger than 1 nm. Since the shape factor approaches to infinity for nanowires and nanofilms, therefore, the model cannot be generalized to the systems of nanowires and nanofilms. For the input parameters are physical constants of bulk materials, therefore, the present model may be used to predict the lattice variation of different metallic nanoparticles with different lattice structures
Lattice effects in HoVo(3) single crystal
Sikora, M.; Marquina, C.; Ibarra, M. R.; Nugroho, A. A.; Palstra, T. T. M.
We report the study of lattice effects in the Mott insulator HoVO3 performed by means of linear thermal expansion on a single crystal in the temperature range 10-290 K. The holmium orthovanadate HoVO3 reveals gradual orbital ordering (OO) below T-OO = 200K and orders antiferromagnetically at T-N =
Phonon-enhanced crystal growth and lattice healing
Buonassisi, Anthony; Bertoni, Mariana; Newman, Bonna
2013-05-28
A system for modifying dislocation distributions in semiconductor materials is provided. The system includes one or more vibrational sources for producing at least one excitation of vibrational mode having phonon frequencies so as to enhance dislocation motion through a crystal lattice.
Quantum concept of the rearrangement of a crystal lattice
International Nuclear Information System (INIS)
Gureev, M.D.; Mednikov, S.I.
1995-01-01
Using quantum considerations based on the concept of lattice rearrangement waves, we carried out an analysis of processes of rearrangement of a crystal lattice occurring on a moving front (interface) of crystal rearrangement. For the introduction and quantization of these waves we use the method of acoustomechanical analogy and the Sommerfeld quantum conditions. We calculate the energies and the propagation velocities of the lattice rearrangement waves. Along with quanta having a certain momentum, quanta that have a certain angular momentum are introduced into consideration. On the basis of the concepts developed, we suggest a new expression for calculating the probability of thermofluctuational processes in a crystal. We perform a numerical analysis of the rate of growth of the γ-phase in iron in the process of α-γ-conversion. Satisfactory agreement with experiment is obtained. We discuss the limitations and prospects of further development of the concept suggested. For direct experimental verification of the concept we propose to investigate the diffraction of electrons and other particles on the lattice rearrangement waves, i.e., in the process of phase conversions or disintegration of crystals
Lattice location of helium in uranium dioxide single crystals
Energy Technology Data Exchange (ETDEWEB)
Garrido, F.; Nowicki, L. E-mail: lech.nowicki@fuw.edu.pl; Sattonnay, G.; Sauvage, T.; Thome, L
2004-06-01
Lattice location of {sup 3}He atoms implanted into UO{sub 2} single crystals was performed by means of the channeling technique combined with nuclear reaction analysis (NRA) and Rutherford backscattering spectrometry (RBS). The {sup 3}He(d,p){sup 4}He reaction was used. The experimental angular scans show that helium atoms occupy octahedral interstitial positions.
Order, disorder and chaos in crystal lattice
International Nuclear Information System (INIS)
Oliveira, M.J. de; Salinas, S.R.A.
1985-01-01
The properties of two two-dimensional mappings corresponding to the solutions of spin models on a Cayley tree in infinite coordination limit are analised in detail. The models under consideration are related to some mechanisms which were proposed to explain the occurrence of modulated phases in magnetic crystals. The existence of devil's staircases characterized by fractal dimensionalities which increase with temperature is shown. Numerical evidences to support the existence of a strange attractor, of a fractal character, in the Ising model with competing interactions restricted to the branches of a Cayley tree are presented. The route to chaos agrees with the scenario of Feigenbaum. (Author) [pt
Lattice location of gold in natural pyrite crystals
International Nuclear Information System (INIS)
Besten, Jacinta den; Jamieson, David N.; Ryan, Chris G.
1999-01-01
The lattice location of gold atoms in naturally occurring Au-doped pyrite crystals has been investigated with a nuclear microprobe using ion channeling. The specimens consisted of 300-μm diameter pyrite crystals in veins embedded in a quartz matrix from the Emperor mine in Fiji. The specimens were prepared by standard geological specimen preparation techniques and the pyrite crystals were analysed in situ in the quartz matrix. Significant trace elements in the crystals, determined by Proton Induced X-ray Emission with a 3 MeV H + microprobe, were Cu, As, Mo, Zn, Te, Au and Pb. The Au concentration was about 0.2 wt%. By the use of 2 MeV He + ion channeling, the Miller indices of the lowest order crystal axes nearest to the normal were determined from backscattering yield maps from two-dimensional angular scanning and comparison of the resulting patterns with published gnomonic projections. Channeling angular yield curves were obtained from Fe, S, As and Au signals. The results indicate that at least 35% of the Au is substituted onto lattice sites
Machine learning action parameters in lattice quantum chromodynamics
Shanahan, Phiala E.; Trewartha, Daniel; Detmold, William
2018-05-01
Numerical lattice quantum chromodynamics studies of the strong interaction are important in many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. The high information content and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.
Temperature dependence of lattice parameters of alpha-zirconium
International Nuclear Information System (INIS)
Versaci, R.A.; Ipohorski, M.
1991-01-01
This work presents a brief review of X-ray and thermal expansion determination of lattice parameters for α-Zirconium. Data reported by different authors cover almost all the field of existence of the hexagonal phase of Zirconium, from temperatures as low as 4.2 K up to about 1130 K, near the α→β transformation temperature. Polynomial expressions based on a least squares fitting of experimental data are also presented. The expressions obtained by Goldak et al. are considered to be the most complete. The influence of impurities on the lattice parameters is also discussed. (Author) [es
Change in lattice parameter of tantalum due to dissolved hydrogen
Directory of Open Access Journals (Sweden)
Gyanendra P. Tiwari
2012-06-01
Full Text Available The volume expansion of tantalum due to the dissolved hydrogen has been determined using Bragg equation. The hydrogen was dissolved in the pure tantalum metal at constant temperature (360 °C and constant pressure (132 mbar by varying the duration of hydrogen charging. The amount of dissolved hydrogen was within the solid solubility limit. The samples with different hydrogen concentration were analyzed by X-ray diffraction technique. Slight peak shifts as well as peak broadening were observed. The relative changes of lattice parameters plotted against the hydrogen concentration revealed that the lattice parameters varied linearly with the hydrogen concentration.
Systematic and random erros in lattice parameter determinations
International Nuclear Information System (INIS)
Nascimento, E.M.
1980-01-01
A new method is proposed for evaluation of diffraction data used in precise determination of lattice parameters. The method is based on separation and systematic erros on the diffraction angles level, where the randon part of erros is independent on the 0 angle. The separation is enable by assumption that the systematic part of erros depends on the 0 angle linearly. In that situation the high precision in lattice parameters determination is related more to reducing the randon errors content that to the presence of unremoved systematic errors. (Author) [pt
International Nuclear Information System (INIS)
Asylgushina, G.N.; Bikkulova, N.N.; Titova, S.G.; Kochubey, D.I.
2005-01-01
Interaction between crystal lattice and mobile Cu ions has been studied in Cu 2- x Se in superionic and in normal state using EXAFS-spectroscopy. It has been found that the transition from normal to superionic state and change of mobile Cu ion concentration practically do not have an influence on local state of Cu atoms, but change of both these parameters is accompanied by a change of Se-sublattice state
Effect of plasma absorption on dust lattice waves in hexagonal dust crystals
Kerong, HE; Hui, CHEN; Sanqiu, LIU
2018-04-01
In the present paper, the effect of plasma absorption on lattice waves in 2D hexagonal dust crystals is investigated. The dispersion relations with the effect of plasma absorption are derived. It is found that the temperature effect (electron-to-ion temperature ratio τ) enhances the frequency of the dust lattice waves, while the spatial effect (dimensionless Debye shielding parameter \\tilde{κ }) weakens the frequency of the dust lattice waves. In addition, the system stabilities under the conditions of plasma absorption are studied. It is found that the temperature effect narrows the range of instability, while the spatial effect extends this range. And the range of instability is calculated, i.e. the system will always in the stable state regardless of the value of \\tilde{κ } when τ > 3.5. However, the system will be unstable when τ = 1 and \\tilde{κ }> 4.1.
Lattice effects in HoVo3 single crystal
International Nuclear Information System (INIS)
Sikora, M.; Marquina, C.; Ibarra, M.R.; Nugroho, A.A.; Palstra, T.T.M.
2007-01-01
We report the study of lattice effects in the Mott insulator HoVO 3 performed by means of linear thermal expansion on a single crystal in the temperature range 10-290 K. The holmium orthovanadate HoVO 3 reveals gradual orbital ordering (OO) below T OO =200 K and orders antiferromagnetically at T N =113 K. A first-order structural phase transition takes place at T S ∼38 K, which is probably accompanied by change of the OO type and hence the type of antiferromagnetic spin ordering
Anyonic order parameters for discrete gauge theories on the lattice
International Nuclear Information System (INIS)
Bais, F.A.; Romers, J.C.
2009-01-01
We present a new family of gauge invariant non-local order parameters Δ α A for (non-abelian) discrete gauge theories on a Euclidean lattice, which are in one-to-one correspondence with the excitation spectrum that follows from the representation theory of the quantum double D(H) of the finite group H. These combine magnetic flux-sector labeled by a conjugacy class with an electric representation of the centralizer subgroup that commutes with the flux. In particular, cases like the trivial class for magnetic flux, or the trivial irrep for electric charge, these order parameters reduce to the familiar Wilson and the 't Hooft operators, respectively. It is pointed out that these novel operators are crucial for probing the phase structure of a class of discrete lattice models we define, using Monte Carlo simulations.
BK-parameter from Nf=2 twisted mass lattice QCD
International Nuclear Information System (INIS)
Constantinou, M.; Dimopoulos, P.; Frezzotti, R.; INFN, Rome
2011-01-01
We present an unquenched N f = 2 lattice computation of the B K parameter which controls K 0 - anti K 0 oscillations. A partially quenched setup is employed with two maximally twisted dynamical (sea) light Wilson quarks, and valence quarks of both the maximally twisted and the Osterwalder-Seiler variety. Suitable combinations of these two kinds of valence quarks lead to a lattice definition of the B K parameter which is both multiplicatively renormalizable and O(a) improved. Employing the non-perturbative RI-MOM scheme, in the continuum limit and at the physical value of the pion mass we get B RGI K =0.729±0.030, a number well in line with the existing quenched and unquenched determinations. (orig.)
Orientation-dependent forces between flux lines and crystal lattice in pure niobium
International Nuclear Information System (INIS)
Holzhauser, W.
1976-01-01
Torque measurements were performed with cylindrical niobium crystals, due to the very small pinning of the high-purity material. A torque that tries to align the flux lines along special directions of the crystal lattice was studied
Coherent-potential approximation for the lattice vibrations of mixed III-V crystals
International Nuclear Information System (INIS)
Kleinert, P.
1984-01-01
The coherent-potential approximation (CPA) is applied to the lattice dynamics of some III-V mixed crystals. The calculations are based on an eleven-parameter rigid-ion model (RIM 11). Explicit results are reported for the one-mode system In/sub 1-c/Ga/sub c/P and the two mixed-mode crystals In/sub 1-c/Ga/sub c/Sb and GaSb/sub 1-c/As/sub c/. Both, the reflectivity spectra and the composition dependence of vibrations at the GAMMA and X points are compared with existing experimental data. Force-constant changes are considered by the virtual-crystal approximation (VCA). The CPA theory is uniquely successful for III-V mixed-mode systems, which appear to switch from one-mode to two-mode behaviour. (author)
Lyu, Dandan; Li, Shaofan
2017-10-01
Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.
Boron lattice location in room temperature ion implanted Si crystal
International Nuclear Information System (INIS)
Piro, A.M.; Romano, L.; Mirabella, S.; Grimaldi, M.G.
2005-01-01
The B lattice location in presence of a Si-self-interstitial (I Si ) supersaturation, controlled by energetic proton bombardment, has been studied by means of ion channelling and massive Monte Carlo simulations. B-doped layers of Si crystals with a B concentration of 1 x 10 2 B/cm 3 were grown by Molecular Beam Epitaxy. Point defect engineering techniques, with light energetic ion implants, have been applied to generate an I Si uniform injection in the electrically active layer. The displacement of B atoms out of substitutional lattice sites was induced by 650 keV proton irradiations at room temperature (R.T.) and the resultant defect configuration was investigated by ion channelling and Nuclear Reaction Analysis (NRA) techniques. Angular scans were measured both through and axes along the (1 0 0) plane using the 11 B(p,α) 8 Be nuclear reaction at 650 keV proton energy. Monte Carlo simulated angular scans were calculated considering a variety of theoretical defect configurations, supported by literature, and compared with experimental data. Our experimental scans can be fitted by a linear combination of small (0.3 A) and large B displacements (1.25 A) along the direction, compatible with the B-dumbbell oriented along as proposed by ab initio calculations
Optical trapping via guided resonance modes in a Slot-Suzuki-phase photonic crystal lattice.
Ma, Jing; Martínez, Luis Javier; Povinelli, Michelle L
2012-03-12
A novel photonic crystal lattice is proposed for trapping a two-dimensional array of particles. The lattice is created by introducing a rectangular slot in each unit cell of the Suzuki-Phase lattice to enhance the light confinement of guided resonance modes. Large quality factors on the order of 10⁵ are predicted in the lattice. A significant decrease of the optical power required for optical trapping can be achieved compared to our previous design.
Nematic quantum liquid crystals of bosons in frustrated lattices
Zhu, Guanyu; Koch, Jens; Martin, Ivar
2016-04-01
The problem of interacting bosons in frustrated lattices is an intricate one due to the absence of a unique minimum in the single-particle dispersion where macroscopic number of bosons can condense. Here, we consider a family of tight-binding models with macroscopically degenerate lowest energy bands, separated from other bands by a gap. We predict the formation of exotic states that spontaneously break rotational symmetry at relatively low filling. These states belong to three nematic phases: Wigner crystal, supersolid, and superfluid. The Wigner crystal phase is established exactly at low filling. Supersolid and superfluid phases, at larger filling, are obtained by making use of a projection onto the flat band, construction of an appropriate Wannier basis, and subsequent mean-field treatment. The nematic superfluid that we predict is uniform in real space but has an anisotropic momentum distribution, providing a novel scenario for Bose condensation with an additional nematic order. Our findings open up a promising direction of studying microscopic quantum liquid crystalline phases of bosons.
Lattice dynamics of a crystal with a molecular impurity
International Nuclear Information System (INIS)
Sahoo, D.; Venkataraman, G.
1975-01-01
The dynamics of a crystal containing a molecular impurity is discussed with allowance for the effects of internal vibrations of the molecule. Cartesian coordinates are used to describe internal vibrations, angular oscillations and centre of mass translations of the impurity, and the displacement of atoms of the host lattice. Next the Hamiltonian is set up and the equations of motion derived. In this process, use is made of Dirac brackets when dealing with vibrational coordinates (of the molecule) which have redundancy and constraints. A method of solution of the normal modes of the system is indicated by using the defect space matrixpartitioning technique. The special case of a rigid molecular impurity is then discussed along with the relevance of the present formalism in the interpretation of a recent neutron scattering experiment. It is also shown how the results of crystal-field approximation model and those of the molecular model approximation are obtained as further special cases of the present formalism. A comparison of the present work with those of others has been made. (author)
Calculation of Optical Parameters of Liquid Crystals
Kumar, A.
2007-12-01
Validation of a modified four-parameter model describing temperature effect on liquid crystal refractive indices is being reported in the present article. This model is based upon the Vuks equation. Experimental data of ordinary and extraordinary refractive indices for two liquid crystal samples MLC-9200-000 and MLC-6608 are used to validate the above-mentioned theoretical model. Using these experimental data, birefringence, order parameter, normalized polarizabilities, and the temperature gradient of refractive indices are determined. Two methods: directly using birefringence measurements and using Haller's extrapolation procedure are adopted for the determination of order parameter. Both approches of order parameter calculation are compared. The temperature dependences of all these parameters are discussed. A close agreement between theory and experiment is obtained.
Influence of processing parameters on lattice parameters in laser deposited tool alloy steel
Energy Technology Data Exchange (ETDEWEB)
Sun, G.F., E-mail: gfsun82@gmail.com [Center for Laser-Aided Intelligent Manufacturing, University of Michigan, Ann Arbor, MI, 48109 (United States); School of Mechanical Engineering, Jiangsu University, Zhenjiang, Jiangsu, 212013 (China); Bhattacharya, S. [Center for Laser-Aided Intelligent Manufacturing, University of Michigan, Ann Arbor, MI, 48109 (United States); Dinda, G.P.; Dasgupta, A. [Center for Advanced Technologies, Focus: Hope, Detroit, MI, 48238 (United States); Mazumder, J. [Center for Laser-Aided Intelligent Manufacturing, University of Michigan, Ann Arbor, MI, 48109 (United States)
2011-06-15
Highlights: {yields} Orientation relationships among phases in the DMD are given. {yields} Martensite lattice parameters increased with laser specific energy. {yields} Austenite lattice parameters decreased with laser specific energy. - Abstract: Laser aided direct metal deposition (DMD) has been used to form AISI 4340 steel coating on the AISI 4140 steel substrate. The microstructural property of the DMD coating was analyzed by means of scanning electron microscopy, transmission electron microscopy and X-ray diffractometry. Microhardness of the DMD was measured with a Vickers microhardness tester. Results indicate that DMD can be used to form dense AISI 4340 steel coatings on AISI 4140 steel substrate. The DMD coating is mainly composed of martensite and retained austenite. Consecutive thermal cycles have a remarkable effect on the microstructure of the plan view of the DMD coating and on the corresponding microhardness distribution. Orientation relationships among austenite, martensite and cementite in the DMD coating followed the ones in conventional heat treated steels. As the laser specific energy decreased, cooling rate increased, and martensite peaks broadened and shifted to a lower Bragg's angle. Also martensite lattice parameters increased and austenite lattice parameters decreased due to the above parameter change.
Influence of processing parameters on lattice parameters in laser deposited tool alloy steel
International Nuclear Information System (INIS)
Sun, G.F.; Bhattacharya, S.; Dinda, G.P.; Dasgupta, A.; Mazumder, J.
2011-01-01
Highlights: → Orientation relationships among phases in the DMD are given. → Martensite lattice parameters increased with laser specific energy. → Austenite lattice parameters decreased with laser specific energy. - Abstract: Laser aided direct metal deposition (DMD) has been used to form AISI 4340 steel coating on the AISI 4140 steel substrate. The microstructural property of the DMD coating was analyzed by means of scanning electron microscopy, transmission electron microscopy and X-ray diffractometry. Microhardness of the DMD was measured with a Vickers microhardness tester. Results indicate that DMD can be used to form dense AISI 4340 steel coatings on AISI 4140 steel substrate. The DMD coating is mainly composed of martensite and retained austenite. Consecutive thermal cycles have a remarkable effect on the microstructure of the plan view of the DMD coating and on the corresponding microhardness distribution. Orientation relationships among austenite, martensite and cementite in the DMD coating followed the ones in conventional heat treated steels. As the laser specific energy decreased, cooling rate increased, and martensite peaks broadened and shifted to a lower Bragg's angle. Also martensite lattice parameters increased and austenite lattice parameters decreased due to the above parameter change.
Unidirectional edge states in topological honeycomb-lattice membrane photonic crystals.
Anderson, P Duke; Subramania, Ganapathi
2017-09-18
Photonic analogs of electronic systems with topologically non-trivial behavior such as unidirectional scatter-free propagation has tremendous potential for transforming photonic systems. Like in electronics topological behavior can be observed in photonics for systems either preserving time-reversal (TR) symmetry or explicitly breaking it. TR symmetry breaking requires magneto-optic photonics crystals (PC) or generation of synthetic gauge fields. For on-chip photonics that operate at optical frequencies both are quite challenging because of poor magneto-optic response of materials or substantial nanofabrication challenges in generating synthetic gauge fields. A recent work by Ma, et al. [Phys. Rev. Lett.114, 223901 (2015)] based on preserving pseudo TR symmetry offers a promising design scheme for observing unidirectional edge states in a modified honeycomb photonic crystal (PC) lattice of circular rods that offers encouraging alternatives. Here we propose through bandstructure calculations the inverse system of modified honeycomb PC of circular holes in a dielectric membrane which is more attractive from fabrication standpoint for on-chip applications. We observe trivial and non-trivial bandgaps as well as unidirectional edge states of opposite helicity propagating in opposite directions at the interface of a trivial and non-trivial PC structures. Around 1550nm operating wavelength ~55nm of bandwidth is possible for practicable values of design parameters (lattice constant, hole radii, membrane thickness, scaling factor etc.) and robust to reasonable variations in those parameters.
Lattice Boltzmann Simulation of Kinetic Isotope Effect During Snow Crystal Formation
Lu, G.; Depaolo, D. J.; Kang, Q.; Zhang, D.
2007-12-01
The isotopic composition of precipitation, especially that of snow, plays a special role in the global hydrological cycle and in reconstruction of past climates using polar ice cores. The fractionation of the major water isotope species (HHO, HDO, HHO-18) during ice crystal formation is critical to understanding the global distribution of isotopes in precipitation. Ice crystal growth in clouds is traditionally treated with a spherically-symmetric steady state diffusion model, with semi-empirical modifications added to account for ventilation and for complex crystal morphology. Although it is known that crystal growth rate, which depends largely on the degree of vapor over- saturation, determines crystal morphology, there are no quantitative models that relate morphology to the vapor saturation factor. Since kinetic (vapor phase diffusion-controlled) isotopic fractionation also depends on growth rate, there should be direct relationships between vapor saturation, crystal morphology, and crystal isotopic composition. We use a 2D lattice Boltzmann model to simulate diffusion-controlled ice crystal growth from vapor- oversaturated air. In the model, crystals grow solely according to the diffusive fluxes just above the crystal surfaces, and hence crystal morphology arises from the initial and boundary conditions in the model and does not need to be specified a priori. Crystal growth patterns can be varied between random growth and deterministic growth (along the maximum concentration gradient for example). The input parameters needed are the isotope- dependent vapor deposition rate constant (k) and the water vapor diffusivity in air (D). The values of both k and D can be computed from kinetic theory, and there are also experimentally determined values of D. The deduced values of k are uncertain to the extent that the condensation coefficient for ice is uncertain. The ratio D/k is a length (order 1 micron) that determines the minimum scale of dendritic growth features
Extremely Low Loss THz Guidance Using Kagome Lattice Porous Core Photonic Crystal Fiber
DEFF Research Database (Denmark)
Hossain, Anwar; Hasanuzzaman, G.K.M.; Habib, Selim
2015-01-01
A novel porous core Kagome lattice photonic crystal fiber is proposed for extremely low loss THz waves guiding. It has been reported that 82.5% of bulk effective material loss of Topas can be reduced...
Improved ferroelectric and pyroelectric parameters in iminodiacetic acid doped TGS crystal
Rai, Chitharanjan; Sreenivas, K.; Dharmaprakash, S. M.
2010-01-01
Single crystals of Iminodiacetic acid (HN(CH 2COOH) 2) doped Triglycine sulphate (IDATGS) has been grown from aqueous solution at constant temperature by slow evaporation technique. The concentration of the dopant in the TGS solution was 2 mol%. The X-ray diffraction analysis indicates that there is significant change in the lattice parameters compared to pure TGS crystal. The IDATGS crystal has larger transition temperature and observed higher and uniform figure of merit over most part of the ferroelectric phase. These crystals also exhibit higher internal bias field and micro-hardness number compared to pure TGS. Therefore IDATGS may be a potential material for IR detectors.
Impact of Heterogeneity and Lattice Bond Strength on DNA Triangle Crystal Growth.
Stahl, Evi; Praetorius, Florian; de Oliveira Mann, Carina C; Hopfner, Karl-Peter; Dietz, Hendrik
2016-09-07
One key goal of DNA nanotechnology is the bottom-up construction of macroscopic crystalline materials. Beyond applications in fields such as photonics or plasmonics, DNA-based crystal matrices could possibly facilitate the diffraction-based structural analysis of guest molecules. Seeman and co-workers reported in 2009 the first designed crystal matrices based on a 38 kDa DNA triangle that was composed of seven chains. The crystal lattice was stabilized, unprecedentedly, by Watson-Crick base pairing. However, 3D crystallization of larger designed DNA objects that include more chains such as DNA origami remains an unsolved problem. Larger objects would offer more degrees of freedom and design options with respect to tailoring lattice geometry and for positioning other objects within a crystal lattice. The greater rigidity of multilayer DNA origami could also positively influence the diffractive properties of crystals composed of such particles. Here, we rationally explore the role of heterogeneity and Watson-Crick interaction strengths in crystal growth using 40 variants of the original DNA triangle as model multichain objects. Crystal growth of the triangle was remarkably robust despite massive chemical, geometrical, and thermodynamical sample heterogeneity that we introduced, but the crystal growth sensitively depended on the sequences of base pairs next to the Watson-Crick sticky ends of the triangle. Our results point to weak lattice interactions and high concentrations as decisive factors for achieving productive crystallization, while sample heterogeneity and impurities played a minor role.
Marenduzzo, D; Orlandini, E; Cates, M E; Yeomans, J M
2007-09-01
We report hybrid lattice Boltzmann (HLB) simulations of the hydrodynamics of an active nematic liquid crystal sandwiched between confining walls with various anchoring conditions. We confirm the existence of a transition between a passive phase and an active phase, in which there is spontaneous flow in the steady state. This transition is attained for sufficiently "extensile" rods, in the case of flow-aligning liquid crystals, and for sufficiently "contractile" ones for flow-tumbling materials. In a quasi-one-dimensional geometry, deep in the active phase of flow-aligning materials, our simulations give evidence of hysteresis and history-dependent steady states, as well as of spontaneous banded flow. Flow-tumbling materials, in contrast, rearrange themselves so that only the two boundary layers flow in steady state. Two-dimensional simulations, with periodic boundary conditions, show additional instabilities, with the spontaneous flow appearing as patterns made up of "convection rolls." These results demonstrate a remarkable richness (including dependence on anchoring conditions) in the steady-state phase behavior of active materials, even in the absence of external forcing; they have no counterpart for passive nematics. Our HLB methodology, which combines lattice Boltzmann for momentum transport with a finite difference scheme for the order parameter dynamics, offers a robust and efficient method for probing the complex hydrodynamic behavior of active nematics.
Energy Technology Data Exchange (ETDEWEB)
Frentrup, Martin, E-mail: frentrup@physik.tu-berlin.de; Wernicke, Tim; Stellmach, Joachim; Kneissl, Michael [Institute of Solid State Physics, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Hatui, Nirupam; Bhattacharya, Arnab [Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai 400005 (India)
2013-12-07
In group-III-nitride heterostructures with semipolar or nonpolar crystal orientation, anisotropic lattice and thermal mismatch with the buffer or substrate lead to a complex distortion of the unit cells, e.g., by shearing of the lattice. This makes an accurate determination of lattice parameters, composition, and strain state under assumption of the hexagonal symmetry impossible. In this work, we present a procedure to accurately determine the lattice constants, strain state, and composition of semipolar heterostructures using high resolution X-ray diffraction. An analysis of the unit cell distortion shows that four independent lattice parameters are sufficient to describe this distortion. Assuming only small deviations from an ideal hexagonal structure, a linear expression for the interplanar distances d{sub hkl} is derived. It is used to determine the lattice parameters from high resolution X-ray diffraction 2ϑ-ω-scans of multiple on- and off-axis reflections via a weighted least-square fit. The strain and composition of ternary alloys are then evaluated by transforming the elastic parameters (using Hooke's law) from the natural crystal-fixed coordinate system to a layer-based system, given by the in-plane directions and the growth direction. We illustrate our procedure taking an example of (112{sup ¯}2) Al{sub κ}Ga{sub 1−κ}N epilayers with Al-contents over the entire composition range. We separately identify the in-plane and out-of-plane strains and discuss origins for the observed anisotropy.
Lattice Boltzmann Simulation of Water Isotope Fractionation During Growth of Ice Crystals in Clouds
Lu, G.; Depaolo, D.; Kang, Q.; Zhang, D.
2006-12-01
The isotopic composition of precipitation, especially that of snow, plays a special role in the global hydrological cycle and in reconstruction of past climates using polar ice cores. The fractionation of the major water isotope species (HHO, HDO, HHO-18) during ice crystal formation is critical to understanding the global distribution of isotopes in precipitation. Ice crystal growth in clouds is traditionally treated with a spherically- symmetric steady state diffusion model, with semi-empirical modifications added to account for ventilation and for complex crystal morphology. Although it is known that crystal growth rate, which depends largely on the degree of vapor over-saturation, determines crystal morphology, there are no existing quantitative models that directly relate morphology to the vapor saturation factor. Since kinetic (vapor phase diffusion-controlled) isotopic fractionation also depends on growth rate, there should be a direct relationship between vapor saturation, crystal morphology, and crystal isotopic composition. We use a 2D Lattice-Boltzmann model to simulate diffusion-controlled ice crystal growth from vapor- oversaturated air. In the model, crystals grow solely according to the diffusive fluxes just above the crystal surfaces, and hence crystal morphology arises from the initial and boundary conditions in the model and does not need to be specified a priori. The input parameters needed are the isotope-dependent vapor deposition rate constant (k) and the water vapor diffusivity in air (D). The values of both k and D can be computed from kinetic theory, and there are also experimentally determined values of D. The deduced values of k are uncertain to the extent that the sticking coefficient (or accommodation coefficient) for ice is uncertain. The ratio D/k is a length that determines the minimum scale of dendritic growth features and allows us to scale the numerical calculations to atmospheric conditions using a dimensionless Damkohler number
Lattice distortion under an electric field in BaTiO3 piezoelectric single crystal
International Nuclear Information System (INIS)
Tazaki, Ryoko; Fu Desheng; Daimon, Masahiro; Koshihara, Shin-ya; Itoh, Mitsuru
2009-01-01
Lattice distortions under an electric field in a mono-domain of BaTiO 3 ferroelectric crystal have been detected with synchrotron x-ray radiation. The variation of the lattice constant with an electric field observed with high angle diffraction shows a linear response nature of the piezoelectric effect. When an electric field is applied along the spontaneous polarization direction, the c-axis of the lattice elongates and the a-axis of the lattice shrinks at a rate of d 33 = 149 ± 54 pm V -1 and d 31 = -82 ± 61 pm V -1 ; these represent the longitudinal and transverse piezoelectric coefficients of BaTiO 3 crystal, respectively. These results give an insight into the intrinsic piezoelectric response on the lattice scale in BaTiO 3 that has been widely used to explore high performance lead-free piezoelectric alloys.
On calculation of lattice parameters of refractory metal solid solutions
International Nuclear Information System (INIS)
Barsukov, A.D.; Zhuravleva, A.D.; Pedos, A.A.
1995-01-01
Technique for calculating lattice periods of solid solutions is suggested. Experimental and calculation values of lattice periods of some solid solutions on the basis of refractory metals (V-Cr, Nb-Zr, Mo-W and other) are presented. Calculation error was correlated with experimental one. 7 refs.; 2 tabs
First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals
Tadano, Terumasa; Tsuneyuki, Shinji
2018-04-01
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.
Program LATTICE for Calculation of Parameters of Targets with Heterogeneous (Lattice) Structure
Bznuni, S A; Soloviev, A G; Sosnin, A N
2002-01-01
Program LATTICE, with which help it is possible to describe lattice structure for the program complex CASCAD, is created in the C++ language. It is shown that for model-based electronuclear system on a basis of molten salt reactor with graphite moderator at transition from homogeneous structure to heterogeneous at preservation of a chemical compound there is a growth of k_{eff} by approximately 6 %.
International Nuclear Information System (INIS)
Lisitsyn, V.M.; Grechkina, T. V.; Korepanov, V.I.; Lisitsyna, L.A.
2004-01-01
Full text: In this paper we present results of comparison of efficiency creations of primary defects in crystals of fluorides of two different lattice structures: stone salt - LiF and rutile MgF 2 . We have used the methods with nanosecond time-resolved of pulse spectroscopy and found laws of creation and evolution self-trapped exciton (STE) and the F centers in a temperature range from 12.5 to 500 K and a time interval from 10 -8 to 10 -1 s after the ending of influence of a pulse electron. The density of excitation of crystals in a pulse is no more than 0.1 J·cm -3 , average energy electrons made 200 keV, duration electron pulse - 7 ns. It is established, that in crystal LiF under action of radiation are created STE two types which have various spectral-kinetic parameters absorption and emission transitions, various values of activation energy of processes of a post-industrial relaxation and different character of temperature dependences of creation efficiency under action electron pulse. In the field of low temperatures (12.5 K) created on center STE has absorption bands on 5.5 and 5.1 eV and emission band on 5.8 eV. Off-center STE has absorption on 5.3 and 4.75 eV and emission on 4.4 eV bands and are created in the interval 12.5-170 K with peak efficiency h area 60 K. In crystal MgF 2 at low temperatures (20 K) under action of radiation one STE with a nucleus occupying off-center configuration, having luminescence band on 3.2 eV and a series absorption transitions in area 4-5.5 eV is created. Concurrently with STE in both crystals under action of a pulse electron the F-centers with efficiency, not dependent on temperature of a crystal in area 20-100 K are created. There are two alternative processes under action of an irradiation with growth of temperature higher 100 K: reducing of STE creation and increasing of F centers creation. In both crystals quenching temperature of luminescence STE at T>60 K which is not accompanied by growth of efficiency of creation
International Nuclear Information System (INIS)
Tereshko, I.; Abidzina, V.; Tereshko, A.; Glushchenko, V.; Elkin, I.
2007-01-01
The goal of this paper is to study self-organization processes that cause nanostructural evolution in nonlinear crystal media. The subjects of the investigation were nonlinear homogeneous and heterogeneous atom chains. The method of computer simulation was used to investigate the interaction between low-energy ions and crystal lattices. It was based on the conception of three-dimensional lattice as a nonlinear atom chain system. We showed that that in homogeneous atom chains critical energy needed for self-organization processes development is less than for nonlinear atom chain with already embedded clusters. The possibility of nanostructure formation was studied by a molecular dynamics method of nonlinear oscillations in atomic oscillator systems of crystal lattices after their low-energy ion irradiation. (authors)
Sensitivity analysis on various parameters for lattice analysis of DUPIC fuel with WIMS-AECL code
Energy Technology Data Exchange (ETDEWEB)
Roh, Gyu Hong; Choi, Hang Bok; Park, Jee Won [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1997-12-31
The code WIMS-AECL has been used for the lattice analysis of DUPIC fuel. The lattice parameters calculated by the code is sensitive to the choice of number of parameters, such as the number of tracking lines, number of condensed groups, mesh spacing in the moderator region, other parameters vital to the calculation of probabilities and burnup analysis. We have studied this sensitivity with respect to these parameters and recommend their proper values which are necessary for carrying out the lattice analysis of DUPIC fuel.
Sensitivity analysis on various parameters for lattice analysis of DUPIC fuel with WIMS-AECL code
Energy Technology Data Exchange (ETDEWEB)
Roh, Gyu Hong; Choi, Hang Bok; Park, Jee Won [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1998-12-31
The code WIMS-AECL has been used for the lattice analysis of DUPIC fuel. The lattice parameters calculated by the code is sensitive to the choice of number of parameters, such as the number of tracking lines, number of condensed groups, mesh spacing in the moderator region, other parameters vital to the calculation of probabilities and burnup analysis. We have studied this sensitivity with respect to these parameters and recommend their proper values which are necessary for carrying out the lattice analysis of DUPIC fuel.
Order parameters in smectic liquid crystals
International Nuclear Information System (INIS)
Beldon, Stephen M.
2001-01-01
This thesis explores some of the important mechanisms for switching in smectic liquid crystals. It is mainly concerned with the interaction of the electric field and various order parameters in smectic phases. Distortion of these order parameters and also the layer structures associated with smectics are discussed in depth. Initial work is concentrated on the electroclinic effect of commercially available FLC mixtures, where experimental results suggest the presence of non-uniformity in the molecular director profile. Two possible models are suggested assuming a variation of the order parameter θ through the cell. The first model assumes that the smectic layers remain bookshelf-like, and the second that the layers tilt in a vertical chevron structure when a cone angle is induced electroclinically or otherwise. The latter model is the first 'order parameter' model of an electric field induced vertical chevron. The presence of non-uniformity in the director profile is sensed by a method similar to wavelength extinction spectroscopy. Investigations are undertaken on racemic smectic materials with high dielectric biaxiality. Modelling of such a material reveals a new electroclinic effect which shows a discrete second order phase transition on application of a field. It is suggested that a bistable electroclinic effect stabilised with a high frequency ac field may be realised if a residual polarisation is present in the high biaxiality material, and that this might be useful in the displays industry. Experimental investigations of such a material confirm the above effects close to the smectic A-C transition. Finally a higher order smectic phase, the smectic I* phase, is considered. The distortion of the hexagonal bond orientational order is investigated experimentally during application of an electric field. The first dynamic model of the switching process is presented, showing good agreement with the experimental results. It is suggested that the bond orientational
Resolution of the hydroxyapatite crystal lattice in bone and dental enamel by electron microscopy
International Nuclear Information System (INIS)
Selvig, K.A.
1975-01-01
The molecular and atomic structure of hydroxyapatite was studied by transmission electron microscopy. The form, size and packing of hydroxyapatite crystals in sections of bone and dental hard tissues could be determined. Lattice fringe patterns with repeat distances in the range 2.7-8.2 A occurred in images of individual crystals. On the basis of these fringes the true orientation of the crystals relative to the plane of sectioning was calculated. The observed crystal lattice spacings and interplanar angles were in close agreement with data derived from X-ray diffraction analysis. This study shows that the possibility exists of relating crystallographic analysis to the morphology and fine structure of calcified tissue in health and disease
DEFF Research Database (Denmark)
Pingen, Georg; Evgrafov, Anton; Maute, Kurt
2009-01-01
We present an adjoint parameter sensitivity analysis formulation and solution strategy for the lattice Boltzmann method (LBM). The focus is on design optimization applications, in particular topology optimization. The lattice Boltzmann method is briefly described with an in-depth discussion...
Thermal restoration of the lattice parameter of weakly irradiated UO2 (1962)
International Nuclear Information System (INIS)
Bloch, J.
1962-01-01
Weak irradiations of uranium dioxide lead to an expansion of the cristal lattice. We have studied the restoration of the lattice parameter after successive isochronous annealings. The process occurs in two main stages, one starting at 200 deg. C and the other at 500 deg. C. (author) [fr
Determination of D2O - 2% enriched uranium lattice parameters by means of a critical system
International Nuclear Information System (INIS)
Raisic, N.; Takac, S.; Markovic, H.; Bosevski, T.
1963-01-01
In order to specify experimental procedures for few standard measurements sufficient to provide consistent set of lattice parameters, a series of experiments were performed at the RB reactor using 2% enriched tubular fuel elements. Obtained results were compared to standard two-group diffusion calculation indicating high degree of accuracy for a broad variety of reactor lattice configurations
Low crosstalk waveguide intersections in honeycomb lattice photonic crystals for TM-polarized light
International Nuclear Information System (INIS)
Ma, P; Jäckel, H
2011-01-01
We present the design of a low crosstalk, high throughput waveguide intersection for transverse-magnetic-polarized light. The design is based on two orthogonal photonic crystal waveguides and a resonant photonic crystal cavity in honeycomb lattice geometry. The results of our numerical simulation validate the concept of the design and demonstrate a crosstalk smaller than 0.1% and throughput transmission of more than 80% for both orthogonal waveguide branches
Effect of composition and. gamma. -irradiation on crystal lattice spacing of lead sulphide
Energy Technology Data Exchange (ETDEWEB)
Indenbaum, G V; Novikova, S F; Vanyukov, A V; Dvorkin, Yu V [Moskovskij Inst. Stali i Splavov (USSR)
1981-02-01
Value of crystal lattice spacing of lead sulphide after annealing and quenching at temperatures of 600, 700 and 800 deg C are found for the both boundaries of homogeneity region with error of 5x10/sup -5/A. The effect of ..gamma.. irradiation with quanta energy of 1.25 MeV from /sup 60/Co source (10/sup 4/, 10/sup 5/ and 10/sup 6/ G/kg) on crystal lattice spacing of lead sulphide preliminary saturated with sulphur or lead at 600 deg C, is studied. It is established that lattice spacing of lead sulphide depends on material prehistory and decreases at room temperature after quenching and ..gamma..-irradiation. Effect of natural ageing of lead sulphide is explained by the decomposition of nonstechiometric solid solution, supersaturated with components, at room temperature.
Grain size and lattice parameter's influence on band gap of SnS thin nano-crystalline films
Energy Technology Data Exchange (ETDEWEB)
Gupta, Yashika [Department of Electronics, S.G.T.B. Khalsa College, University of Delhi, Delhi 110007 (India); Department of Electronic Science, University of Delhi-South Campus, New Delhi 110021 (India); Arun, P., E-mail: arunp92@physics.du.ac.in [Department of Electronics, S.G.T.B. Khalsa College, University of Delhi, Delhi 110007 (India); Naudi, A.A.; Walz, M.V. [Facultad de Ingeniería, Universidad Nacional de Entre Ríos, 3101 Oro Verde (Argentina); Albanesi, E.A. [Facultad de Ingeniería, Universidad Nacional de Entre Ríos, 3101 Oro Verde (Argentina); Instituto de Física del Litoral (CONICET-UNL), Guemes 3450, 3000 Santa Fe (Argentina)
2016-08-01
Tin sulphide nano-crystalline thin films were fabricated on glass and Indium Tin Oxide (ITO) substrates by thermal evaporation method. The crystal structure orientation of the films was found to be dependent on the substrate. Residual stress existed in the films due to these orientations. This stress led to variation in lattice parameter. The nano-crystalline grain size was also found to vary with film thickness. A plot of band-gap with grain size or with lattice parameter showed the existence of a family of curves. This implied that band-gap of SnS films in the preview of the present study depends on two parameters, lattice parameter and grain size. The band-gap relation with grain size is well known in the nano regime. Experimental data fitted well with this relation for the given lattice constants. The manuscript uses theoretical structure calculations for different lattice constants and shows that the experimental data follows the trend. Thus, confirming that the band gap has a two variable dependency. - Highlights: • Tin sulphide films are grown on glass and ITO substrates. • Both substrates give differently oriented films. • The band-gap is found to depend on grain size and lattice parameter. • Using data from literature, E{sub g} is shown to be two parameter function. • Theoretical structure calculations are used to verify results.
X-ray characteristic temperature of Fe-Ni alloys with different crystal lattices
International Nuclear Information System (INIS)
Krasnikova, G.N.; Ushakov, A.I.; Kazakov, V.G.; Bochkarev, V.F.; Gorovoj, A.M.
1978-01-01
Investigated has been the temperature dependence of the thermal expansion coefficient and the characteristic Debye temperature of the ferronickel films, having a body-centered (cubic) and a face-centered (cubic) lattice. In case of the body-centered lattice films the tests have been staged in the 100-200 deg C range, and in case of the face c.entered lattice films - in the 20-300 deg C range. The study of temperature dependence of the thermal expansion coefficient has revealed that a non-linear growth of the thermal expansion coefficient occurs in α-phase samples when approaching the phase transition temperature. The phase transition in the Invar composition Fe-Ni films is conductive to a considerable variation of the Debye temperature. Approaching the phase transition temperature, the crystal lattice dynamic characteristics vary
Directory of Open Access Journals (Sweden)
Jeffrey Lutkenhaus
2016-04-01
Full Text Available We report the holographic fabrication of designed defect lines in photonic crystal lattices through phase engineering using a spatial light modulator (SLM. The diffracted beams from the SLM not only carry the defect’s content but also the defect related phase-shifting information. The phase-shifting induced lattice shifting in photonic lattices around the defects in three-beam interference is less than the one produced by five-beam interference due to the alternating shifting in lattice in three beam interference. By designing the defect line at a 45 degree orientation and using three-beam interference, the defect orientation can be aligned with the background photonic lattice, and the shifting is only in one side of the defect line, in agreement with the theory. Finally, a new design for the integration of functional defect lines in a background phase pattern reduces the relative phase shift of the defect and utilizes the different diffraction efficiency between the defect line and background phase pattern. We demonstrate that the desired and functional defect lattice can be registered into the background lattice through the direct imaging of designed phase patterns.
Contributions to the study of elementary excitations in crystal lattice of real solids
International Nuclear Information System (INIS)
Vamanu, V.D.
1978-01-01
Two methods for the determination of magnon and phonon elementary excitation spectrum in crystal lattices of certain real solid models have been proposed, tracing down their efficiency in interpreting and predicting certain macroscopic characteristics and behaviour of the materials from the technological point of view, such as saturation magnetization, stability of magnetic phases, spin wave resonance spectra, specific heat, radiation emission and absorbtion etc. The models selected for the real solid are created by supplying the ideal solid model - i.e.a. boundless, periodic solid crystal - with limits, shape and inner defects. Therefore, the paper investigates two typical varieties: the thin monocrystal layer and the crystal itself characterized by impurities. (author)
Integral parameters of crystal field for RE spectra
International Nuclear Information System (INIS)
Kustov, E.F.; Maketov, T.K.; Prgevudsky, A.K.; Steczko, G.
1980-01-01
The integral parameters of the crystal field are introduced for the interpretation of the spectra of RE ions in various crystals. The main formula of the method, the expression of the parameters for various states of Ce, Pr, Nd, Eu, Tb, Er, Tu, and Yb are determined. Integral parameters of A 2 , A 4 , A 6 and parameter of the spin-orbit interaction xi are calculated for 40 laser crystals with Nd, Er. An interpretation of the symmetry of the Eu 3+ centres of the NaBaZn silicate glass is given using integral parameters A 2 , A 4 . (author)
Volz, T.; Schwaiger, R.; Wang, J.; Weygand, S. M.
2018-05-01
Tungsten is a promising material for plasma facing components in future nuclear fusion reactors. In the present work, we numerically investigate the deformation behavior of unirradiated tungsten (a body-centered cubic (bcc) single crystal) underneath nanoindents. A finite element (FE) model is presented to simulate wedge indentation. Crystal plasticity finite element (CPFE) simulations were performed for face-centered and body-centered single crystals accounting for the slip system family {110} in the bcc crystal system and the {111} slip family in the fcc system. The 90° wedge indenter was aligned parallel to the [1 ¯01 ]-direction and indented the crystal in the [0 1 ¯0 ]-direction up to a maximum indentation depth of 2 µm. In both, the fcc and bcc single crystals, the activity of slip systems was investigated and compared. Good agreement with the results from former investigations on fcc single crystals was observed. Furthermore, the in-plane lattice rotation in the material underneath an indent was determined and compared for the fcc and bcc single crystals.
Band structures of phononic crystal composed of lattices with different periodic constants
International Nuclear Information System (INIS)
Hu, Jia-Guang; Xu, Wen
2014-01-01
With a square lattice mercury and water system being as the model, the band structures of nesting and compound phononic crystals with two different lattice constants were investigated using the method of the supercell plane wave expansion. It was observed that large band gaps can be achieved in low frequency regions by adjusting one of the lattice constants. Meanwhile, effects similar to interstitial impurity defects can be achieved with the increase of lattice constant of the phononic crystal. The corresponding defect modes can be stimulated in band gaps. The larger the lattice constant, the stronger the localization effect of defect modes on the wave. In addition, the change of the filling fraction of impurity exerts great influence on the frequency and localization of defect modes. Furthermore, the change of the position of impurity has notable influence on the frequency of defect modes and their localization. However, the geometry structure and orientation of impurity have little effect on the frequency of defect modes and their localization in the band gap.
International Nuclear Information System (INIS)
Schmidt, M.; Dinnebier, R.; Kalkhof, H.
2007-01-01
Diaryl azo pigments play an important role as yellow pigments for printing inks, with an annual pigment production of more than 50,000 t. The crystal structures of Pigment Yellow 12 (PY12), Pigment Yellow 13 (PY13), Pigment Yellow 14 (PY14), and Pigment Yellow 83 (PY83) were determined from X-ray powder data using lattice energy minimizations and subsequent Rietveld refinements. Details of the lattice energy minimization procedure and of the development of a torsion potential for the biphenyl fragment are given. The Rietveld refinements were carried out using rigid bodies, or constraints. It was also possible to refine all atomic positions individually without any constraint or restraint, even for PY12 having 44 independent non-hydrogen atoms per asymmetric unit. For PY14 (23 independent non-hydrogen atoms), additionally all atomic isotropic temperature factors could be refined individually. PY12 crystallized in a herringbone arrangement with twisted biaryl fragments. PY13 and PY14 formed a layer structure of planar molecules. PY83 showed a herringbone structure with planar molecules. According to quantum mechanical calculations, the twisting of the biaryl fragment results in a lower color strength of the pigments, whereas changes in the substitution pattern have almost no influence on the color strength of a single molecule. Hence, the experimentally observed lower color strength of PY12 in comparison with that of PY13 and PY83 can be explained as a pure packing effect. Further lattice energy calculations explained that the four investigated pigments crystallize in three different structures because these structures are the energetically most favorable ones for each compound. For example, for PY13, PY14, or PY83, a PY12-analogous crystal structure would lead to considerably poorer lattice energies and lower densities. In contrast, lattice energy calculations revealed that PY12 could adopt a PY13-type structure with only slightly poorer energy. This structure was
Chiral-symmetry order parameter, the lattice, and nucleosynthesis
International Nuclear Information System (INIS)
McLerran, L.
1987-01-01
I discuss an order parameter for the chiral-symmetry restoration phase transition which may be useful in computations of big-bang nucleosynthesis, a phenomenon which requires a finite baryon-number density. This parameter is strictly speaking an order parameter in the large-N limit, and distinguishes between a parity-doubled and a massless-fermion realization of chiral-symmetry restoration. This order parameter may be evaluated at a zero net baryon-number density at finite temperature, and is useful as long as the baryon chemical potential μ is much less than the temperature T
Kumar, Sunil; Supriya, Sweety; Pradhan, Lagen Kumar; Pandey, Rabichandra; Kar, Manoranjan
2018-05-01
The aluminium doped barium hexaferrite BaFe12-xAlxO19 with x =0.0, 1.0, 2.0, 4.0 and 6.0 have been synthesized by the sol-gel method to modify the magnetic properties for technological applications. The crystal structure and phase purity of all the samples have been explored by employing the X-ray diffraction (XRD) technique. It confirms that the sample is nanocrystalline, hexagonal symmetry and all the intense peaks could be indexed to the P63/mmc space group. The obtained lattice parameters from the XRD analysis decrease with the increase in Al3+ content in the samples. The microstructural morphology and particle sizes of all samples were studied by using the Field Emission Scanning Electron Microscopy (FESEM-Hitachi-S4800) technique. The magnetic hysteresis (M-H) loops measurement has been carried out at room temperature by employing the vibrating sample magnetometer (VSM) over a field range of +20 kOe to -20 kOe. The magnetic hysteresis (M-H) loops revealed the ferromagnetic (hard magnetic materials) nature of the samples and, analyzed by using the Law of Approach to Saturation.
Li, Z Y; Lam, W M; Yang, C; Xu, B; Ni, G X; Abbah, S A; Cheung, K M C; Luk, K D K; Lu, W W
2007-03-01
Recently, strontium (Sr) as ranelate compound has become increasingly popular in the treatment of osteoporosis. However, the lattice structure of bone crystal after Sr incorporation is yet to be extensively reported. In this study, we synthesized strontium-substituted hydroxyapatite (Sr-HA) with different Sr content (0.3%, 1.5% and 15% Sr-HA in mole ratio) to simulate bone crystals incorporated with Sr. The changes in chemical composition and lattice structure of apetite after synthetic incorporation of Sr were evaluated to gain insight into bone crystal changes after incorporation of Sr. X-ray diffraction (XRD) patterns revealed that 0.3% and 1.5% Sr-HA exhibited single phase spectrum, which was similar to that of HA. However, 15% Sr-HA induced the incorporation of HPO4(2-) and more CO3(2-), the crystallinity reduced dramatically. Transmission electron microscopy (TEM) images showed that the crystal length and width of 0.3% and 1.5% Sr-HA increased slightly. Meanwhile, the length and width distribution were broadened and the aspect ratio decreased from 10.68+/-4.00 to 7.28+/-2.80. The crystal size and crystallinity of 15% Sr-HA dropped rapidly, which may suggest that the fundamental crystal structure is changed. The findings from this work indicate that current clinical dosage which usually results in Sr incorporation of below 1.5% may not change chemical composition and lattice structure of bone, while it will broaden the bone crystal size distribution and strengthen the bone.
Lattice dynamics of KxRhO2 single crystals
Directory of Open Access Journals (Sweden)
Bin-Bin Zhang
2015-08-01
Full Text Available A series of crystals KxRhO2 (x = 0.72, 0.63, 0.55, 0.39, and 0.24 have been synthesized and their vibrational properties have been studied by first principles calculations, Raman spectroscopy, and inelastic neutron scattering. The measured vibrational spectra of KxRhO2 for x = 0.72 and 0.63 are consistent with the theoretical prediction for the stoichiometric KRhO2. For samples with x = 0.55, 0.39 and 0.24, extra vibrational modes have been observed and they are believed to be due to the symmetry reduction and the loss of translational symmetry induced by K disorder. The good agreement was found for the phonon density of states among the Raman spectroscopic observations, inelastic neutron scattering and the first principles calculations, as an evidence for the generation of structure disorder by K deficiency.
Energy Technology Data Exchange (ETDEWEB)
Gruner, T.; Caroca-Canales, N.; Deppe, M.; Geibel, C. [MPI fuer Chemische Physik fester Stoffe, 01187, Dresden (Germany); Sereni, J. [Centro Atomico Bariloche, 8400, S. C. de Bariloche (Argentina)
2011-07-01
CeTiGe is a paramagnetic Kondo lattice system with a large orbital degeneracy involved in the formation of the heavy Fermion ground state. Recently we discovered that this compound presents a huge metamagnetic transition at B{sub MMT} {approx} 13 T, with much larger anomalies in magnetization, magnetoresistance and magnetostriction than in the archetypical Kondo lattice metamagnet CeRu{sub 2}Si{sub 2}. Since CeTiGe forms in a pronounced peritectic reaction the growth of single crystals is difficult. We therefore studied the Ce-Ti-Ge ternary metallographic phase diagram to get a sound basis for future crystal growth attempts. Preliminary results of growth experiments based on these studies are promising and shall be discussed. Furthermore, Ti-rich CeTiGe was recently reported to present a high temperature phase crystallizing in the closely related CeScSi structure type. In order to study this structural instability and the effect on the physical properties, we studied the effect of substituting Sc for Ti, since pure CeScGe crystallizes in the CeScSi structure type. In well annealed samples we observed a two phase region in the range 10% - 25%-Sc-substitution. Preliminary investigations of the CeSc{sub x}Ti{sub 1-x}Ge alloy suggest it is a promising candidate for the observation of a ferromagnetic quantum critical point in a large degeneracy Kondo lattice system.
Atomistic modelling study of lanthanide incorporation in the crystal lattice of an apatite
International Nuclear Information System (INIS)
Louis-Achille, V.
1999-01-01
Studies of natural and synthetic apatites allow to propose such crystals as matrix for nuclear waste storage. The neodymium substituted britholite, Ca 9 Nd(PO 4 ) 5 (SiO 4 )F 2 . is a model for the trivalent actinide storage Neodymium can be substituted in two types of sites. The aim of this thesis is to compare the chemical nature of this two sites in fluoro-apatite Ca 9 (PO 4 ) 6 F 2 and then in britholite, using ab initio atomistic modeling. Two approaches are used: one considers the infinite crystals and the second considers clusters. The calculations of the electronic structure for both were performed using Kohn and Sham density functional theory in the local approximation. For solids, pseudopotentials were used, and wave functions are expanded in plane waves. For clusters, a frozen core approximation was used, and the wave functions are expanded in a linear combination of Slater type atomic orbitals. The pseudopotential is semi-relativistic for neodymium, and the Hamiltonian is scalar relativistic for the clusters. The validation of the solid approach is performed using two test cases: YPO 4 and ScPO 4 . Two numerical tools were developed to compute electronic deformation density map, and calculate partial density of stases. A full optimisation of the lattice parameters with a relaxation of the atomic coordinates leads to correct structural and thermodynamic properties for the fluoro-apatite, compared to experience. The electronic deformation density maps do not show any significant differences. between the two calcium sites. but Mulliken analysis on the solid and on the clusters point out the more ionic behavior of the calcium in site 2. A neodymium substituted britholite is then studied. Neodymium location only induces local modifications in; the crystalline structure and few changes in the formation enthalpy. The electronic study points out an increase of the covalent character the bonding involving neodymium compared with the one related to calcium
A novel optical beam splitter based on photonic crystal with hybrid lattices
International Nuclear Information System (INIS)
Zhu Qing-Yi; Fu Yong-Qi; Zhang Zhi-Min; Hu De-Qing
2012-01-01
A novel optical beam splitter constructed on the basis of photonic crystal (PC) with hybrid lattices is proposed in this paper. The band gap of square-lattice PC is so designed that the incident light is divided into several branch beams. Triangular-lattice graded-index PCs are combined for focusing each branch. Computational calculations are carried out on the basis of finite-different time-domain algorithm to prove the feasibility of our design. The waveguide is unnecessary in the design. Thus the device has functions of both splitting and focusing beams. Size of the divided beam at site of full-width at half-maximum is of the order of λ/2. The designed splitter has the advantages that it has a small volume and can be integrated by conventional semiconductor manufacturing process. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)
Extraordinary lateral beaming of sound from a square-lattice phononic crystal
Energy Technology Data Exchange (ETDEWEB)
Bai, Xiaoxue; Qiu, Chunyin; He, Hailong; Peng, Shasha; Ke, Manzhu [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China); Liu, Zhengyou, E-mail: zyliu@whu.edu.cn [Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China); Institute for Advanced Studies, Wuhan University, Wuhan 430072 (China)
2017-03-03
Highlights: • An extraordinary lateral beaming phenomenon is observed in a finite phononic crystal made of square lattice. • The phenomenon can be explained by the equivalence of the states located around the four corners of the first Brillouin zone. • The lateral beaming behavior enables a simple design of acoustic beam splitters. • In some sense, the phenomenon can be described by a near zero refractive index. - Abstract: This work revisits the sound transmission through a finite phononic crystal of square lattice. In addition to a direct, ordinary transmission through the sample, an extraordinary lateral beaming effect is also observed. The phenomenon stems from the equivalence of the states located around the four corners of the first Brillouin zone. The experimental result agrees well with the theoretical prediction. The lateral beaming behavior enables a simple design for realizing acoustic beam splitters.
A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP)
International Nuclear Information System (INIS)
Tsuruta, Osamu; Yokoyama, Hideshi; Fujii, Satoshi
2012-01-01
A new crystal lattice structure of H. pylori neutrophil-activating protein has been determined. Iron loading causes a series of conformational changes at the ferroxidase centre. A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP) has been determined in two forms: the native state (Apo) at 2.20 Å resolution and an iron-loaded form (Fe-load) at 2.50 Å resolution. The highly solvated packing of the dodecameric shell is suitable for crystallographic study of the metal ion-uptake pathway. Like other bacterioferritins, HP-NAP forms a spherical dodecamer with 23 symmetry including two kinds of channels. Iron loading causes a series of conformational changes of amino-acid residues (Trp26, Asp52 and Glu56) at the ferroxidase centre
International Nuclear Information System (INIS)
Silva, F.T. da; Nunes, M.A.M.; Souza, C.P. de; Gomes, U.U.
2010-01-01
The tungsten carbide (WC) has wide application due to its properties like high melting point, high hardness, wear resistance, oxidation resistance and good electrical conductivity. The microstructural characteristics of the starting powders influences the final properties of the carbide. In this context, the use of nanoparticle powders is an efficient way to improve the final properties of the WC. The high energy milling stands out from other processes to obtain nanometric powders due to constant microstructural changes caused by this process. Therefore, the objective is to undertake an analysis of microstructural characteristics on the crystallite size and microdeformations of the crystal lattice using the technique of X-ray diffraction (XRD) using the Rietveld refinement. The results show an efficiency of the milling process to reduce the crystallite size, leading to a significant deformation in the crystal lattice of WC from 5h milling. (author)
Correcting binding parameters for interacting ligand-lattice systems
Hervy, Jordan; Bicout, Dominique J.
2017-07-01
Binding of ligands to macromolecules is central to many functional and regulatory biological processes. Key parameters characterizing ligand-macromolecule interactions are the stoichiometry, inducing the number of ligands per macromolecule binding site, and the dissociation constant, quantifying the ligand-binding site affinity. Both these parameters can be obtained from analyses of classical saturation experiments using the standard binding equation that offers the great advantage of mathematical simplicity but becomes an approximation for situations of interest when a ligand binds and covers more than one single binding site on the macromolecule. Using the framework of car-parking problem with latticelike macromolecules where each ligand can cover simultaneously several consecutive binding sites, we showed that employing the standard analysis leads to underestimation of binding parameters, i.e., ligands appear larger than they actually are and their affinity is also greater than it is. Therefore, we have derived expressions allowing to determine the ligand size and true binding parameters (stoichiometry and dissociation constant) as a function of apparent binding parameters retrieved from standard saturation experiments.
Equilibrium properties of the fluxoid lattice in single-crystal niobium
International Nuclear Information System (INIS)
Kerchner, H.R.; Christen, D.K.; Sekula, S.T.; Thorel, P.
1979-06-01
The dimensions and symmetry of the fluxoid lattice in a single-crystal sphere of niobium have been measured by using a double-perfect-crystal small-angle neutron-scattering technique (DCSANS). The bulk magnetization of the same sample has been measured by a field-sweep technique. In addition, the misalignment between the fluxoids and the applied magnetic field was observed by DCSANS. The experimental methods and most of the results are reported elsewhere. The findings are reported here, and the measurements are compared with realistic microscopic theory where it is available
Crystal structure of human CRMP-4: correction of intensities for lattice-translocation disorder
Energy Technology Data Exchange (ETDEWEB)
Ponnusamy, Rajesh [Universidade Nova de Lisboa, Avenida da República, EAN, 2781-901 Oeiras (Portugal); Lebedev, Andrey A. [Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom); Pahlow, Steffen [University of Hamburg, Ohnhorststrasse 18, 22609 Hamburg (Germany); Lohkamp, Bernhard, E-mail: bernhard.lohkamp@ki.se [Karolinska Institutet, Tomtebodavägen 6, 4tr, 17177 Stockholm (Sweden); Universidade Nova de Lisboa, Avenida da República, EAN, 2781-901 Oeiras (Portugal)
2014-06-01
Crystals of human CRMP-4 showed severe lattice-translocation disorder. Intensities were demodulated using the so-called lattice-alignment method and a new more general method with simplified parameterization, and the structure is presented. Collapsin response mediator proteins (CRMPs) are cytosolic phosphoproteins that are mainly involved in neuronal cell development. In humans, the CRMP family comprises five members. Here, crystal structures of human CRMP-4 in a truncated and a full-length version are presented. The latter was determined from two types of crystals, which were either twinned or partially disordered. The crystal disorder was coupled with translational NCS in ordered domains and manifested itself with a rather sophisticated modulation of intensities. The data were demodulated using either the two-lattice treatment of lattice-translocation effects or a novel method in which demodulation was achieved by independent scaling of several groups of intensities. This iterative protocol does not rely on any particular parameterization of the modulation coefficients, but uses the current refined structure as a reference. The best results in terms of R factors and map correlation coefficients were obtained using this new method. The determined structures of CRMP-4 are similar to those of other CRMPs. Structural comparison allowed the confirmation of known residues, as well as the identification of new residues, that are important for the homo- and hetero-oligomerization of these proteins, which are critical to nerve-cell development. The structures provide further insight into the effects of medically relevant mutations of the DPYSL-3 gene encoding CRMP-4 and the putative enzymatic activities of CRMPs.
Crystal structure of human CRMP-4: correction of intensities for lattice-translocation disorder
International Nuclear Information System (INIS)
Ponnusamy, Rajesh; Lebedev, Andrey A.; Pahlow, Steffen; Lohkamp, Bernhard
2014-01-01
Crystals of human CRMP-4 showed severe lattice-translocation disorder. Intensities were demodulated using the so-called lattice-alignment method and a new more general method with simplified parameterization, and the structure is presented. Collapsin response mediator proteins (CRMPs) are cytosolic phosphoproteins that are mainly involved in neuronal cell development. In humans, the CRMP family comprises five members. Here, crystal structures of human CRMP-4 in a truncated and a full-length version are presented. The latter was determined from two types of crystals, which were either twinned or partially disordered. The crystal disorder was coupled with translational NCS in ordered domains and manifested itself with a rather sophisticated modulation of intensities. The data were demodulated using either the two-lattice treatment of lattice-translocation effects or a novel method in which demodulation was achieved by independent scaling of several groups of intensities. This iterative protocol does not rely on any particular parameterization of the modulation coefficients, but uses the current refined structure as a reference. The best results in terms of R factors and map correlation coefficients were obtained using this new method. The determined structures of CRMP-4 are similar to those of other CRMPs. Structural comparison allowed the confirmation of known residues, as well as the identification of new residues, that are important for the homo- and hetero-oligomerization of these proteins, which are critical to nerve-cell development. The structures provide further insight into the effects of medically relevant mutations of the DPYSL-3 gene encoding CRMP-4 and the putative enzymatic activities of CRMPs
Square-lattice large-pitch hollow-core photonic crystal fiber
DEFF Research Database (Denmark)
Couny, F.; Roberts, John; Birks, T.A.
2008-01-01
We report on the design, fabrication and characterization of silica square-lattice hollow core photonic crystal fibers optimized for low loss guidance over an extended frequency range in the mid-IR region of the optical spectrum. The fiber's linear optical properties include an ultra-low group...... velocity dispersion and a polarization cross-coupling as low as -13.4dB over 10m of fiber....
Crystal structure of vanadite: Refinement of anisotropic displacement parameters
Czech Academy of Sciences Publication Activity Database
Laufek, F.; Skála, Roman; Haloda, J.; Císařová, I.
2006-01-01
Roč. 51, 3-4 (2006), s. 271-275 ISSN 1210-8197 Institutional research plan: CEZ:AV0Z30130516 Keywords : anisotropic displacement parameter * crystal structure * single-crystal X-ray refinement * vanadinite Subject RIV: DB - Geology ; Mineralogy
Lucarini, Valerio
2008-01-01
We perturb the SC, BCC, and FCC crystal structures with a spatial Gaussian noise whose adimensional strength is controlled by the parameter a, and analyze the topological and metrical properties of the resulting Voronoi Tessellations (VT). The topological properties of the VT of the SC and FCC crystals are unstable with respect to the introduction of noise, because the corresponding polyhedra are geometrically degenerate, whereas the tessellation of the BCC crystal is topologically stable eve...
Vetrov, S Y
2001-01-01
The properties of the localized electromagnetic modes in the one-dimensional photon crystal with a structural defective layer are studied. The anisotropic layer of the nematic liquid layer is considered as the defect. It is shown that the frequency and coefficient of the defective modes attenuation essentially depend on the defective layer thickness and nematic optical axis orientation. The spectrum of the photon crystal transmittance with one or two defects in the lattice is studied. The possibility of controlling the the photon crystal transmittance spectrum on the count of changing the orientation of the nematic optical axis, for example, through the external electric field is shown with an account of strong anisotropy of the dielectric permittivity
Advanced Diagnostics of Lattice Parameters in Hadron Colliders
Koutchouk, Jean-Pierre
2003-01-01
With a beam stored energy exceeding by several orders of magnitude the quench level of the magnets and non-negligible non-linear field components, the control of the beam dynamics and losses in LHC must be very precise. This is a strong incentive to strengthen as much as possible the potential of beam diagnostics. This paper reviews some of the developments in various laboratories that appear to have a large potential. They either allow for a much better access to classical beam parameters or for the measurement of quantities formerly not accessible. Examples are a fast measurement of the betatron tunes, the use of PLL for reliable tune tracking and feedback, new methods or ideas to measure the chromaticity with the potential of feedback systems and similarly for the betatron coupling, the measurement of high-order non-linear fields and resonances and the potential of AC dipole excitation. This list is bound to be incomplete as the field is fortunately very dynamic.
Wierzchowski, W.; Moore, M.; Makepeace, A. P. W.; Yacoot, A.
1991-10-01
A 4 x 4 x 1.5 cu mm cuboctahedral diamond and two 0.7 mm thick slabs cut from a truncated octahedral diamond grown by the reconstitution technique were studied in different double-crystal arrangements with both conventional and synchrotron X-ray sources. The back-reflection double crystal topographs of large polished 001-plane-oriented faces intersecting different growth sectors, together with cathodoluminescence patterns, allowed identification of these sectors. A double-crystal arrangement, employing the -3 2 5 quartz reflection matching the symmetrical 004 diamond reflection in CuK(alpha 1) radiation, was used for measurement of lattice parameter differences with an accuracy of one and a half parts per million. The simultaneous investigation by means of Lang projection and section topography provided complementary information about the crystallographic defects and internal structures of growth sectors. Observation of the cuboctahedral diamond with a filter of peak transmittance at 430 nm revealed a 'Maltese cross' growth feature in the central (001) growth sector, which also affected the birefringence pattern. However, this feature only very slightly affected the double-crystal topographs.
Lattice location studies of deuterium in Pdsub(0.8)Ausub(0.2) and Ta crystals by ion channeling
International Nuclear Information System (INIS)
Takahashi, J.; Yamaguchi, S.; Koiwa, M.; Fujino, Y.; Yoshinari, O.; Hirabayashi, M.
1978-01-01
The channelling of 300 to 400 KeV deuterons combined with the D(d,p)T reaction has been used to study the lattice location of deuterium in a fcc crystal of (Pdsub(0.8)Ausub(0.2))Dsub(0.04) and a bcc crystal of TaDsub(0.10). The channelling angular distributions are measured for , , axial and brace 100 brace, brace 110 brace, brace 111 brace planar directions. It is concluded that deuterium in Pdsub(0.8)Ausub(0.2) occupies the octahedral interstice of the fcc lattice, while that in Ta occupies the tetrahedral interstice of the bcc lattice. (author)
Salehi, H.; Aryadoust, M.; Shoushtari, M. Zargar
2014-07-01
In this paper, the propagation of acoustic waves in the phononic crystal of 3D with rhombohedral(I) lattice is studied theoretically. The crystal composite constituted of nickel spheres embedded in epoxy. The calculations of the band structure and density of states are performed with the plane wave expansion method in the irreducible part of Brillouin zone. In the present work, we have investigated the effect of lattice angle on the band structure and width of the band gap rhombohedral(I) lattice in the irreducible part of the first Brillouin zone and its planes separately. The results show that more than one complete band gape are formed in the four planes of the irreducible part. The most complete band gaps are formed in the (111) plane and the widest complete band gap in (443) with an angle greater than 80. So, if the sound passes through the (111) and (443) planes for the lattice angle close to 90, the crystal phononic displays the excellent insulation behavior. Moreover, in the other planes, the lattice angle does not affect on the width and the number of band gaps. Also, for the filling fraction 5 %, the widest complete band gap is formed. These results are consistent with the effect of symmetry on the band gap width, because the (111) plane has the most symmetry.
Tunable multi-wavelength polymer laser based on a triangular-lattice photonic crystal structure
International Nuclear Information System (INIS)
Huang, Wenbin; Pu, Donglin; Qiao, Wen; Wan, Wenqiang; Liu, Yanhua; Ye, Yan; Wu, Shaolong; Chen, Linsen
2016-01-01
A continuously tunable multi-wavelength polymer laser based on a triangular-lattice photonic crystal cavity is demonstrated. The triangular-lattice resonator was initially fabricated through multiple interference exposure and was then replicated into a low refractive index polymer via UV-nanoimprinting. The blend of a blue-emitting conjugated polymer and a red-emitting one was used as the gain medium. Three periods in the scalene triangular-lattice structure yield stable tri-wavelength laser emission (625.5 nm, 617.4 nm and 614.3 nm) in six different directions. A uniformly aligned liquid crystal (LC) layer was incorporated into the cavity as the top cladding layer. Upon heating, the orientation of LC molecules and thus the effective refractive index of the lasing mode changes which continuously shifts the lasing wavelength. A maximum tuning range of 12.2 nm was observed for the lasing mode at 625.5 nm. This tunable tri-wavelength polymer laser is simple constructed and cost-effective. It may find application in the fields of biosensors and photonic integrated circuits. (paper)
Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires
International Nuclear Information System (INIS)
Mamand, S.M.; Omar, M.S.; Muhammad, A.J.
2012-01-01
Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: ► A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. ► A direct method is used to calculate phonon group velocity for these nanowires. ► 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. ► Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2–300 K, was performed using a modified Callaway model. Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10 14 m −2 the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10 14 m −2 , lattice thermal conductivity would be independent of that.
Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires
Energy Technology Data Exchange (ETDEWEB)
Mamand, S.M., E-mail: soran.mamand@univsul.net [Department of Physics, College of Science, University of Sulaimani, Sulaimanyah, Iraqi Kurdistan (Iraq); Omar, M.S. [Department of Physics, College of Science, University of Salahaddin, Arbil, Iraqi Kurdistan (Iraq); Muhammad, A.J. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq)
2012-05-15
Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model. Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.
The development of a computer technique for the investigation of reactor lattice parameters
International Nuclear Information System (INIS)
Joubert, W.R.
1982-01-01
An integrated computer technique was developed whereby all the computer programmes needed to calculate reactor lattice parameters from basic neutron data, could be combined in one system. The theory of the computer programmes is explained in detail. Results are given and compared with experimental values as well as those calculated with a standard system
Experimental determination of lattice parameters for 2% enriched uranium heavy water reactor cores
Energy Technology Data Exchange (ETDEWEB)
Raisic, N; Takac, S; Markovic, H; Bosevski, T [Boris Kidric Institute of Nuclear Sciences Vinca, Belgrade (Yugoslavia)
1963-04-15
Systematic measurements of the buckling, infinite multiplication factor and the thermal utilization factor were made on a series of lattices for 2% enriched uranium tubular fuel elements in heavy water. This work represents the first phase of experimental verification of standard theoretical methods used for the determination of reactor parameters.
Lattice parameters of the Hg1-xFexSe and Cd1-xFexTe semimagnetic semiconductors
International Nuclear Information System (INIS)
Sarem, A.; Soulayman, S.
2004-01-01
Full text.Hg 1-x Fe x Se and Cd 1-x Fe x Te are members of a family of semiconducting alloys referred to as diluted magnetic semiconductors (DMS), i.e., ternary alloys whose lattice is made up in part of substitutional magnetic ions (in the present case, fe 2+ ). These materials are of considerable interest because, apart from the opportunities provided by the ternary nature of these compounds (e.g., tunability of the energy gap or the lattice constant), they display interesting magnetic properties as well as exchange interaction between the localized Fe 2+ moments and band electrons, resulting in a host of novel effects. In this paper we investigate the behavior of the crystal lattice of Hg 1-x Fe x Se and Cd 1-x Fe x Te, grown using modified Bridgman method. The purpose of the study is providing precise quantitative data for the lattice parameter as a function of x, which can then be used as a means of determining composition. The results of lattice parameter measurements on the ternary semiconductor alloys Hg 1-x Fe x Se over the range (0≤x≤0.15) and Cd 1-x Fe x Te in the range (0≤x≤0.03) are reports. Each sample was subjected to chemical analysis for determining the real concentration of iron. Here it was found that the differences between the nominal compositions and the real ones for all investigated samples are negligible. The powdered samples of Hg 1-x Fe x Se and Cd 1-x Fe x Te with different nominal compositions were studied using a DRON diffractometer with filtered Cο radiation (λ kα1 =1.78892A; λ kα2 =1.79278A). The diffraction patterns with a scan rate of 1 degree 2θ/min were taken. Precise measurements of the line position diffracted and extrapolation method to determine a to value θ=90 degree were made by Least Square Method. This method allowed determining cell parameters foe each sample with accuracy ±0.0001A. The crystal structure of these compounds was determined as a cubic one of the zinc blede type. The structural homogeneity of
Energy Technology Data Exchange (ETDEWEB)
Boatner, L.A.
2008-06-24
This effort addressed the technical problem of identifying and growing, on a commercial scale, suitable single-crystal substrates for the subsequent deposition of epitaxial thin films of high temperature semiconductors such as GaN/AlN. The lack of suitable lattice-matched substrate materials was one of the major problem areas in the development of semiconducting devices for use at elevated temperatures as well as practical opto-electronic devices based on Al- and GaN technology. Such lattice-matched substrates are necessary in order to reduce or eliminate high concentrations of defects and dislocations in GaN/AlN and related epitaxial thin films. This effort concentrated, in particular, on the growth of single crystals of ZnO for substrate applications and it built on previous ORNL experience in the chemical vapor transport growth of large single crystals of zinc oxide. This combined expertise in the substrate growth area was further complemented by the ability of G. Eres and his collaborators to deposit thin films of GaN on the subject substrates and the overall ORNL capability for characterizing the quality of such films. The research effort consisted of research on the growth of two candidate substrate materials in conjunction with concurrent research on the growth and characterization of GaN films, i.e. the effort combined bulk crystal growth capabilities in the area of substrate production at both ORNL and the industrial partner, Commercial Crystal Growth Laboratories (CCL), Naples, Florida, with the novel thin-film deposition techniques previously developed in the ORNL SSD.
International Nuclear Information System (INIS)
Pietsch, U.; Borchard, W.
1987-01-01
The sensitivity of measurements of the lattice-parameter difference in monocrystalline heterostructures can be enhanced by use of an extremely asymmetrical diffraction geometry. If the angle of incidence is somewhat higher than the critical angle for total external reflection, the Bragg peak is shifted from the position calculated by kinematic theory. The amount of shift depends on the angle of incidence as well as on the mass density of the material used. For heteroepitaxial structures both the layer and the substrate peaks are shifted but by different amounts. Therefore it becomes possible to characterize layers of totally lattice-matched structures also. (orig.)
Effect of lattice disorder on the thermal conductivity of ZnBeSe, ZnMgSe and ZnBeMgSe crystals
International Nuclear Information System (INIS)
Strzałkowski, K.
2015-01-01
Zn 1−x−y Be x Mg y Se mixed crystals investigated in this work were grown from the melt by the high pressure high temperature modified Bridgman method in the range of composition 0 < x,y < 0.33. Photopyroelectric (PPE) calorimetry in the back (BPPE) and front (FPPE) configuration was applied for thermal investigation of solid samples. The thermal diffusivity and effusivity of investigated crystals were derived from the experimental data. Since dynamic thermal parameters are connected with each other, thermal conductivity of the specimens was calculated from theoretical dependencies between them. The influence of the beryllium (x) and magnesium (y) content on thermal properties of these crystals have been presented and discussed. Order-disorder effects observed for these materials previously have been also taken into account. Finally, thermal diagrams, i.e. thermal conductivity versus composition were presented and discussed applying model given by Sadao Adachi. - Highlights: • Investigated II–VI crystals were obtained by a high pressure modified Bridgman method. • A complete thermal characterization of Zn 1−x−y Be x Mg y Se semiconductors was carried out. • The effect of lattice disorder on thermal properties was presented and discussed. • Obtained data were analyzed applying lattice thermal conductivity model. • Contribution to thermal resistivity arising from lattice disorder was calculated
The role of diffusion measurements in the study of crystal lattice defects
Energy Technology Data Exchange (ETDEWEB)
Kidson, G V
1965-07-15
Measurements of atomic mobility in solids are frequently of direct interest to those concerned with the design, development and utilization of materials in engineering. Increasing attention, however, is currently devoted to an under standing of such properties in terms of the occurrence and nature of point and line defects in the crystals. This paper reviews some recent diffusion studies conducted at C.R,N.L. that provide, in addition to data of interest in nuclear technology, a means of gaining some insight into the more fundamental nature of the lattice defects occurring in the materials. The systems discussed are (i) self diffusion in the high temperature phase of pure zirconium (ii) solute diffusion in lead and (iii) interdiffusion of aluminum and zirconium The unusual and at present incompletely understood results described in (i) are briefly reviewed. Evidence is given to suggest that diffusion occurs either through a dense dislocation network produced as a result of a martensitic phase transformation, or, alternatively, by excess vacancies introduced into the crystal by impurities. In (ii) the extraordinarily rapid diffusion of noble metal solutes in high purity lead single crystals will be discussed n terms of the state of solution of the solute atoms. It will be shown that their diffusion behaviour can be understood by assuming that a fraction f{sub i} of the dissolved solute atoms occupy interstitial sites, The measured diffusion coefficient D{sub m} is related to the interstitial diffusion coefficient by D{sub m} = f{sub i} D{sub i}. In (iii) the formation and rapid growth of single intermetallic compound ZrAl{sub 3} in the diffusion zone formed between pure zirconium and pure aluminum is described and the diffusion mechanism is interpreted in terms of the structure of the compound lattice. The results indicate that ZrAl{sub 3} forms a defect lattice, leading to the relatively rapid migration of aluminum atoms. (author)
Negative refractions by triangular lattice sonic crystals in partial band gaps
International Nuclear Information System (INIS)
Alagoz, S.; Sahin, A.; Alagoz, B. B.; Nur, S.
2015-01-01
This study numerically demonstrates the effects of partial band gaps on the negative refraction properties of sonic crystal. The partial band gap appearing at the second band edge leads to the efficient transmissions of scattered wave envelopes in the transverse directions inside triangular lattice sonic crystal, and therefore enhances the refraction property of sonic crystal. Numerical simulation results indicate a diagonal guidance of coupled scattered wave envelopes inside crystal structure at the partial band gap frequencies and then output waves are restored in the vicinity of the output interface of sonic crystal by combining phase coherent scattered waves according to Huygens’ principles. This mechanism leads to two operations for wavefront engineering: one is spatial wavefront shifting operation and the other is convex–concave wavefront inversion operation. The effects of this mechanism on the negative refraction and wave focalization are investigated by using the finite difference time domain (FDTD) simulations. This study contributes to a better understanding of negative refraction and wave focusing mechanisms at the band edge frequencies, and shows the applications of the slab corner beam splitting and SC-air multilayer acoustic system. (paper)
Optical NOR logic gate design on square lattice photonic crystal platform
Energy Technology Data Exchange (ETDEWEB)
D’souza, Nirmala Maria, E-mail: nirmala@cukerala.ac.in; Mathew, Vincent, E-mail: vincent@cukerala.ac.in [Department of Physics, Central University of Kerala, Kasaragod, Kerala-671 314 (India)
2016-05-06
We numerically demonstrate a new configuration of all-optical NOR logic gate with square lattice photonic crystal (PhC) waveguide using finite difference time domain (FDTD) method. The logic operations are based on interference effect of optical waves. We have determined the operating frequency range by calculating the band structure for a perfectly periodic PhC using plane wave expansion (PWE) method. Response time of this logic gate is 1.98 ps and it can be operated with speed about 513 GB/s. The proposed device consists of four linear waveguides and a square ring resonator waveguides on PhC platform.
Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)
2002-01-01
The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple
THERMODYNAMIC PARAMETERS OF LEAD SULFIDE CRYSTALS IN THE CUBIC PHASE
Directory of Open Access Journals (Sweden)
T. O. Parashchuk
2016-07-01
Full Text Available Geometric and thermodynamic parameters of cubic PbS crystals were obtained using the computer calculations of the thermodynamic parameters within density functional theory method DFT. Cluster models for the calculation based on the analysis of the crystal and electronic structure. Temperature dependence of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, heat capacity at constant pressure CP and constant volume CV, entropy ΔS were determined on the basis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions of temperature dependences of thermodynamic parameters which were approximated with quantum-chemical calculation points have been presented. Experimental results compared with theoretically calculated data.
Peng, Y.; Shu, C.; Chew, Y. T.; Qiu, J.
2003-03-01
An alternative new method called lattice Boltzmann method (LBM) is applied in this work to simulate the flows in Czochralski crystal growth, which is one of the widely used prototypical systems for melt-crystal growth. The standard LBM can only be used in Cartesian coordinate system and we extend it to be applicable to this axisymmetric thermal flow problem, avoiding the use of three-dimensional LBM on Cartesian coordinate system. The extension is based on the following idea. By inserting position and time dependent source terms into the evolution equation of standard LBM, the continuity and NS equations on the cylindrical coordinate system [1] can be recovered. Our extension is validated by its application to the benchmark problem suggested by Wheeler [2].
International Nuclear Information System (INIS)
Peng, Y.; Shu, C.; Chew, Y.T.; Qiu, J.
2003-01-01
An alternative new method called lattice Boltzmann method (LBM) is applied in this work to simulate the flows in Czochralski crystal growth, which is one of the widely used prototypical systems for melt-crystal growth. The standard LBM can only be used in Cartesian coordinate system and we extend it to be applicable to this axisymmetric thermal flow problem, avoiding the use of three-dimensional LBM on Cartesian coordinate system. The extension is based on the following idea. By inserting position and time dependent source terms into the evolution equation of standard LBM, the continuity and NS equations on the cylindrical coordinate system can be recovered. Our extension is validated by its application to the benchmark problem suggested by Wheeler
Peng, Y; Chew, Y T; Qiu, J
2003-01-01
An alternative new method called lattice Boltzmann method (LBM) is applied in this work to simulate the flows in Czochralski crystal growth, which is one of the widely used prototypical systems for melt-crystal growth. The standard LBM can only be used in Cartesian coordinate system and we extend it to be applicable to this axisymmetric thermal flow problem, avoiding the use of three-dimensional LBM on Cartesian coordinate system. The extension is based on the following idea. By inserting position and time dependent source terms into the evolution equation of standard LBM, the continuity and NS equations on the cylindrical coordinate system can be recovered. Our extension is validated by its application to the benchmark problem suggested by Wheeler .
Effect of lattice-level adjoint-weighting on the kinetics parameters of CANDU reactors
International Nuclear Information System (INIS)
Nichita, Eleodor
2009-01-01
Space-time kinetics calculations for CANDU reactors are routinely performed using the Improved Quasistatic (IQS) method. The IQS method calculates kinetics parameters such as the effective delayed-neutron fraction and generation time using adjoint weighting. In the current implementation of IQS, the direct flux, as well as the adjoint, is calculated using a two-group cell-homogenized reactor model which is inadequate for capturing the effect of the softer energy spectrum of the delayed neutrons. Additionally, there may also be fine spatial effects that are lost because the intra-cell adjoint shape is ignored. The purpose of this work is to compare the kinetics parameters calculated using the two-group cell-homogenized model with those calculated using lattice-level fine-group heterogeneous adjoint weighting and to assess whether the differences are large enough to justify further work on incorporating lattice-level adjoint weighting into the IQS method. A second goal is to evaluate whether the use of a fine-group cell-homogenized lattice-level adjoint, such as is the current practice for Light Water Reactors (LWRs), is sufficient to capture the lattice effects in question. It is found that, for CANDU lattices, the generation time is almost unaffected by the type of adjoint used to calculate it, but that the effective delayed-neutron fraction is affected by the type of adjoint used. The effective delayed-neutron fraction calculated using the two-group cell-homogenized adjoint is 5.2% higher than the 'best' effective delayed-neutron fraction value obtained using the detailed lattice-level fine-group heterogeneous adjoint. The effective delayed-neutron fraction calculated using the fine-group cell-homogenized adjoint is only 1.7% higher than the 'best' effective delayed-neutron fraction value but is still not equal to it. This situation is different from that encountered in LWRs where weighting by a fine-group cell-homogenized adjoint is sufficient to calculate the
Method of storing radioactive rare gas. [gas occupies spaces in the zeolite crystal lattice
Energy Technology Data Exchange (ETDEWEB)
Nagao, H; Miharada, H; Takiguchi, Y; Kanazawa, T; Soya, M
1975-05-15
A method is provided to prevent dispersion of radioactive rare gas atoms by sealing them in a pressurised state within zeolite and thereby confining them in position within the zeolite crystal lattice. Radioactive rare gas is separated from exhaust gas and concentrated by using a low temperature adsorption means or liquefaction distillation means and necessary accessory means, and then it is temporarily stored in a gas holder. When a predetermined quantity of storage is reached, the gas is led to a sealing tank containing zeolite heated to 300 to 400/sup 0/C and held at 3,000 to 4,000 atmospheres, and under this condition radioactive rare gas is brought to occupy the spaces in the zeolite crystal lattice. After equilibrium pressure is reached by the pressure in the tank at that temperature, the gas is cooled in the pressurised state down to room temperature. Subsequently, the rare gas remaining in the tank and duct is recovered by a withdrawal pump into the gas holder. Thereafter, the zeolite with radioactive rare gas sealed in it is taken out from the tank and sealed within a long period storage container, which is then housed in a predetermined place for storage.
Geometric treatment of conduction electron scattering by crystal lattice strains and dislocations
Energy Technology Data Exchange (ETDEWEB)
Viswanathan, Koushik, E-mail: kviswana@purdue.edu [Department of Physics, Purdue University, West Lafayette, Indiana 47907 (United States); Center for Materials Processing and Tribology, Purdue University, West Lafayette, Indiana 47907 (United States); Chandrasekar, Srinivasan [Center for Materials Processing and Tribology, Purdue University, West Lafayette, Indiana 47907 (United States)
2014-12-28
The problem of conduction electron scattering by inhomogeneous crystal lattice strains is addressed using a tight-binding formalism and the differential geometric treatment of deformations in solids. In this approach, the relative positions of neighboring atoms in a strained lattice are naturally taken into account, even in the presence of crystal dislocations, resulting in a fully covariant Schrödinger equation in the continuum limit. Unlike previous work, the developed formalism is applicable to cases involving purely elastic strains as well as discrete and continuous distributions of dislocations—in the latter two cases, it clearly demarcates the effects of the dislocation strain field and core. It also differentiates between elastic and plastic strain contributions, respectively. The electrical resistivity due to the strain field of edge dislocations is then evaluated and the resulting numerical estimate for Cu shows good agreement with reported experimental values. This indicates that the electrical resistivity of edge dislocations in metals is not entirely due to the core, contrary to current models. Application to the study of strain effects in constrained quantum systems is also discussed.
International Nuclear Information System (INIS)
Meor Yusoff Sulaiman; Khangoankar, P.R.; Kamarudin Husin
1999-01-01
Malaysian zircon is classified as a radioactive mineral due to its high uranium and thorium content. Recoil α, which is produce from the decay process of these radioactive elements, could results to the damage of the crystal. Metamictization or crystal lattice damage level of this mineral can be determined from their crystallise size and lattice strain values. Results for two local zircon samples with different uranium and thorium content seem to suggest that there is some relationship between the concentration of these elements and its metamictization level. Comparison of the lattice strain value with previous results conducted on zircon from different country shows that the value is still within the range obtained. Microstructure analysis was also done on the samples. Fractures and pores formed on the mineral surface support the lattice expansion phenomena obtained from the crystallographic analysis. Production of a clean, white non-radioactive zircon pigment is among the commercial potential that could be derived from this study. (Author)
B{sub K}-parameter from N{sub f}=2 twisted mass lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Constantinou, M. [Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Dimopoulos, P. [Roma Univ. (Italy). Dipt. di Fisica; Frezzotti, R. [Roma ' ' Tor Vergata' ' Univ. (Italy). Dipt. di Fisica; INFN, Rome (IT). Dipt. di Fisica] (and others)
2011-01-07
We present an unquenched N{sub f} = 2 lattice computation of the B{sub K} parameter which controls K{sup 0}- anti K{sup 0} oscillations. A partially quenched setup is employed with two maximally twisted dynamical (sea) light Wilson quarks, and valence quarks of both the maximally twisted and the Osterwalder-Seiler variety. Suitable combinations of these two kinds of valence quarks lead to a lattice definition of the B{sub K} parameter which is both multiplicatively renormalizable and O(a) improved. Employing the non-perturbative RI-MOM scheme, in the continuum limit and at the physical value of the pion mass we get B{sup RGI}{sub K}=0.729{+-}0.030, a number well in line with the existing quenched and unquenched determinations. (orig.)
Directory of Open Access Journals (Sweden)
A. KH. Alassafee
2017-11-01
Full Text Available The modified DebyeâEinstein approximation model is used to calculate nanoscale size-dependent values of Gruneisen parameters and lattice specific heat capacity for Si nanowires. All parameters forming the model, including Debye temperatures, bulk moduli, the lattice thermal expansion and the lattice volume, are calculated according to their nanoscale size dependence. Values for lattice volume Gruneisen parameters increase with the decrease of the nanowiresâ diameter, while all other parameters decrease. The nanosize dependence of lattice thermal parameters agree with other reported theoretical results. Keywords: Lattice specific heat capacity, Gruneisen parameter, DebyeâEinstein model, Si nanowires
International Nuclear Information System (INIS)
Zareian Ronizi, F.; Fadaei, A.H.; Setayeshi, S.; Shahidi, A.R.
2015-01-01
Highlights: • One of the most complex issues that Nu-engineers deal with is the design of NR core. • Numerous factors in nuclear core design depend on Fuel-to-Moderator volume ratio. • Aim of this research is to investigate RX performance for different lattice pitches. - Abstract: Nuclear reactor core design is one of the most complex issues that nuclear engineers deal with. The number and complexity of effective parameters and their impact on reactor design, which makes the problem difficult to solve, require precise knowledge of these parameters and their influence on the reactor operation. Numerous factors in a nuclear reactor core design depend on the Fuel-to-Moderator volume ratio, V F /V M , in a fuel cell. This ratio can be modified by changing the lattice pitch which is the thickness of water channels between fuels plates while keeping fuel slab dimensions fixed. Cooling and moderating properties of water are affected by such a change in a reactor core, and hence some parameters related to these properties might be changed. The aim of this research is to provide the suitable knowledge for nuclear core designing. To reach this goal, the first operating core of Tehran Research Reactor (TRR) with different lattice pitches is simulated, and the effect of different lattice pitches on some parameters such as effective multiplication factor (K eff ), reactor life time, distribution of neutron flux and power density in the core, as well as moderator temperature and density coefficient of reactivity are evaluated. The nuclear reactor analysis code, MTR-PC package is employed to carry out the considered calculation. Finally, the results are presented in some tables and graphs that provide useful information for nuclear engineers in the nuclear reactor core design
Composition dependence of the thermodynamic activity and lattice parameter of zeta nickel-indium
International Nuclear Information System (INIS)
Bhattacharya, B.; Masson, D.B.
1976-01-01
The vapor pressure of indium over six alloys in the zeta phase of the nickel-indium system was measured by the method of atomic absorption. Values of thermodynamic activity were calculated from the vapor pressure, and partial heat and entropy of indium were calculated from the temperature coefficients. The lattice parameters of the hexagonal B8 2 unit cell of all alloys were calculated from X-ray diffraction powder patterns. It was found that the a lattice parameter passed through a minimum at the same composition that the excess chemical potential showed a sharp change of slope, when graphed as a function of composition. These effects were similar to those observed previously which have been attributed to overlap by the Fermi surface of a Brillouin zone face. In the present case they were attributed to overlap of the Fermi surface across faces tentatively identified as the [110] faces of the Brillouin zone of the B8 2 structure. The influence of substitutional disorder was also considered as a cause of the thermodynamic effects, but this was rejected because it does not explain the minimum in lattice parameter. (Auth.)
Lattice parameters and thermal expansion of delta-VNsub(1-x) from 298-1000 K
International Nuclear Information System (INIS)
Lengauer, W.; Ettmayer, P.
1986-01-01
The thermal expansion of VNsub(1-x) was determined from measurements of the lattice parameters in the temperature range of 298-1000 K and in the composition range of VNsub(0.707) - VNsub(0.996). Within the accuracy of the results the expansion of the lattice parameter with temperature is not dependent on the composition. The lattice parameter as a function of composition ([N]/[V] = 0.707-0.996) and temperature (198-1000 K) is given by a([N]/[V], T) = 0.38872+0.02488 ([N]/[V]) - (1.083+-0.021) x 10 -4 Tsup(1/2) + (6.2+-0.1) x 10 - sup6T. The coefficient of linear thermal expansion as a function of temperature (in the same range) is given by α(T) = a([N]/[V], T) -1 [(-5.04+-0.01) x 10 -5 Tsup(1/2) + (6.2+-0.1) x 10 -6 ]. The average linear thermal expansion coefficient is αsub(av) = 9.70 +- 0.15 x 10 -6 K -1 (298-1000 K). The data are compared with those of several fcc transition metal nitrides collected and evaluated from the literature. (Author)
Krivosheeva, A V; Shaposhnikov, V L; Krivosheev, A E; Borisenko, V E
2002-01-01
The effect of isotopic and unaxial deformation of the crystal lattice on the electronic band structure of indirect band gap semiconductors Mg sub 2 Si and Mg sub 2 Ge has been simulated by means of the linear augmented plane wave method. The reduction of the lattice constant down to 95 % results in a linear increase of the direct transition in magnesium silicide by 48%. The stresses arising under unaxial deformation shift the bands as well as result in splitting of degenerated states. The dependence of the interband transitions on the lattice deformation is nonlinear in this case
Energy Technology Data Exchange (ETDEWEB)
Sedao, Xxx; Garrelie, Florence, E-mail: florence.garrelie@univ-st-etienne.fr; Colombier, Jean-Philippe; Reynaud, Stéphanie; Pigeon, Florent [Université de Lyon, CNRS, UMR5516, Laboratoire Hubert Curien, Université de Saint Etienne, Jean Monnet, F-42023 Saint-Etienne (France); Maurice, Claire; Quey, Romain [Ecole Nationale Supérieure des Mines de Saint-Etienne, CNRS, UMR5307, Laboratoire Georges Friedel, F-42023 Saint-Etienne (France)
2014-04-28
The influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures (LIPSS) has been investigated on a polycrystalline nickel sample. Electron Backscatter Diffraction characterization has been exploited to provide structural information within the laser spot on irradiated samples to determine the dependence of LIPSS formation and lattice defects (stacking faults, twins, dislocations) upon the crystal orientation. Significant differences are observed at low-to-medium number of laser pulses, outstandingly for (111)-oriented surface which favors lattice defects formation rather than LIPSS formation.
Energy Technology Data Exchange (ETDEWEB)
Patel, S.R.; Murthy, Z.V.P. [Chemical Engineering Department, S.V. National Institute of Technology, Surat - 395 007, Gujarat (India)
2011-03-15
{alpha}-lactose monohydrate is widely used as a pharmaceutical excipient. Drug delivery system requires the excipient to be of narrow particle size distribution with regular particle shape. Application of ultrasound is known to increase or decrease the growth rate of certain crystal faces and controls the crystal size distribution. In the present paper, effect of process parameters such as sonication time, anti-solvent concentration, initial lactose concentration and initial pH of sample on lactose crystal size, shape and thermal transition temperature was studied. The parameters were set according to the L{sub 9}-orthogonal array method at three levels and recovered lactose from whey by sonocrystallization. The recovered lactose was analyzed by particle size analyzer, scanning electron microscopy and differential scanning calorimeter. It was found that the morphology of lactose crystal was rod/needle like shape. Crystal size distribution of lactose was observed to be influenced by different process parameters. From the results of analysis of variance, the sonication time interval was found to be the most significant parameter affecting the volume median diameter of lactose with the highest percentage contribution (74.28%) among other parameters. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
HQE parameters from unquenched lattice data on pseudoscalar and vector heavy-light meson masses
Gambino, Paolo; Melis, Aurora; Simula, Silvano
2018-03-01
We present a new lattice determination of some of the parameters appearing both in the Operator Product Expansion (OPE) analysis of the inclusive semileptonic B-meson decays and in the Heavy Quark Expansion (HQE) of the pseudoscalar (PS) and vector (V) heavy-light meson masses. We perform a lattice QCD (LQCD) computation of PS and V heavy-light meson masses for heavy-quark masses mh in the range from mcphys to ≃ 4mbphys. We employed the Nf = 2 + 1 + 1 gauge configurations of the European Twisted Mass Collaboration (ETMC) at three values of the lattice spacing a ≃ (0.062,0.082,0.089) fm with pion masses in the range Mπ ≃ (210 - 450) MeV. The heavy-quark mass is simulated directly on the lattice up to ≃ 3mcphys. The interpolation to the physical mbphys is performed using the ETMC ratio method and adopting the kinetic mass scheme. We obtain mbkin (1 GeV) = 4.61(20) GeV (m̅b(m̅b) = 4.26(18) GeV in the MS scheme). The lattice data are analyzed in terms of the HQE and the matrix elements of dimension-4 and dimension-5 operators are extracted with good precision, namely: Λ¯ = 0.552(26) GeV, μπ2 = 0.321(32) GeV2 and μG2(mb) = 0.253(25)GeV2. The data also allow for an estimate of the dimension-6 operator matrix elements.
International Nuclear Information System (INIS)
Smol'yaninova, Eh.A.; Stribuk, E.K.; Tyavlovskij, V.I.
1987-01-01
Data on the effect of 1.8GPa hydrostatic pressure on bcc lattice parameters of solid solutions in Mo-Re, Nb-Re, V-re systems are presented. It is shown that after the application hydrostatic pressure a decrease in bcc lattice parameter is observed and the greatest change in the lattice parameter takes place in bcc of solid solutions in the Nb-Re system (DELTA A ∼ 0.0035 nm). Analysis of the experimental data obtained on the basis of calculations made for packing density change in the above-mentioned solid solutions under the pressure is carried out
Determination of D{sub 2}O - 2% enriched uranium lattice parameters by means of a critical system
Energy Technology Data Exchange (ETDEWEB)
Raisic, N; Takac, S; Markovic, H; Bosevski, T [Boris Kidric Institute of Nuclear Sciences Belgrade (Yugoslavia)
1963-07-01
In order to specify experimental procedures for few standard measurements sufficient to provide consistent set of lattice parameters, a series of experiments were performed at the RB reactor using 2% enriched tubular fuel elements. Obtained results were compared to standard two-group diffusion calculation indicating high degree of accuracy for a broad variety of reactor lattice configurations.
Convergence of surface diffusion parameters with model crystal size
Cohen, Jennifer M.; Voter, Arthur F.
1994-07-01
A study of the variation in the calculated quantities for adatom diffusion with respect to the size of the model crystal is presented. The reported quantities include surface diffusion barrier heights, pre-exponential factors, and dynamical correction factors. Embedded atom method (EAM) potentials were used throughout this effort. Both the layer size and the depth of the crystal were found to influence the values of the Arrhenius factors significantly. In particular, exchange type mechanisms required a significantly larger model than standard hopping mechanisms to determine adatom diffusion barriers of equivalent accuracy. The dynamical events that govern the corrections to transition state theory (TST) did not appear to be as sensitive to crystal depth. Suitable criteria for the convergence of the diffusion parameters with regard to the rate properties are illustrated.
International Nuclear Information System (INIS)
Zhang Peilin; Liu Bin; Yin Shu; Wang Yuhua; Petrykin, Valery; Kakihana, Masato; Sato, Tsugio
2009-01-01
A microwave-assisted hydrothermal method was employed to synthesize nitrogen doped titania nanoparticles. Due to the high heating efficiency of microwave, rapid synthesis could be achieved in comparison with the conventional oven. Mixed crystal lattice was found existing in the obtained product, and the phase transformation behaviour under calcination was studied by XRD measurement together with Raman spectroscopy in details. The obtained nitrogen doped titania showed high specific surface area, about 300 m 2 g -1 . Photocatalytic activity in destructing NO x gas by the prepared sample exceeded that of commercial titania (P 25) or nitrogen doped titania synthesized by conventional hydrothermal method, under both visible-light and ultraviolet-light irradiation.
Energy Technology Data Exchange (ETDEWEB)
Cao, D X [Royal Melbourne Inst. of Tech., VIC (Australia); Sood, D K [Academia Sinica, Shanghai, SH (China). Shanghai Inst. of Nuclear Research; Brown, I G [Lawrence Berkeley Lab., CA (United States)
1994-12-31
Single crystal samples of (100) oriented cubic zirconia stabilised with 9.5 mol % yttria were implanted with platinum ions, using a metal vapour vacuum arc (MEVVA) high current ion implanter, to a nominal dose of 1x10{sup 17} ions/cm{sup 2}. The implanted samples were annealed isothermally in air ambient at 1200 deg C, from 1-24 hours. Rutherford Backscattering Spectrometry and Channeling (RBSC) of 2 MeV He ions are employed to determine depth distributions of ion damage, Pt ions and substitutionality of Pt ions before and after annealing. The damage behaviour, Pt migration and lattice location are discussed in terms of metastable phase formation and solid solubility considerations. 7 refs., 3 figs.
Energy Technology Data Exchange (ETDEWEB)
Cao, D.X. [Royal Melbourne Inst. of Tech., VIC (Australia); Sood, D.K. [Academia Sinica, Shanghai, SH (China). Shanghai Inst. of Nuclear Research; Brown, I.G. [Lawrence Berkeley Lab., CA (United States)
1993-12-31
Single crystal samples of (100) oriented cubic zirconia stabilised with 9.5 mol % yttria were implanted with platinum ions, using a metal vapour vacuum arc (MEVVA) high current ion implanter, to a nominal dose of 1x10{sup 17} ions/cm{sup 2}. The implanted samples were annealed isothermally in air ambient at 1200 deg C, from 1-24 hours. Rutherford Backscattering Spectrometry and Channeling (RBSC) of 2 MeV He ions are employed to determine depth distributions of ion damage, Pt ions and substitutionality of Pt ions before and after annealing. The damage behaviour, Pt migration and lattice location are discussed in terms of metastable phase formation and solid solubility considerations. 7 refs., 3 figs.
Study of the lattice parameter evolution of PWR irradiated MOX fuel by X-Ray diffraction
International Nuclear Information System (INIS)
Clavier, B.
1995-01-01
Fuel irradiation leads to a swelling resulting from the formation of gaseous (Kr, Xe) or solid fission products which are found either in solution or as solid inclusions in the matrix. This phenomena has to be evaluated to be taken into account in fuel cladding Interaction. Fuel swelling was studied as a function of burn up by measuring the corresponding cell constant evolution by X-Ray diffraction. This study was realized on Mixed Oxide Fuels (MOX) irradiated in a Pressurized Water Reactor (PWR) at different burn-up for 3 initial Pu contents. Lattice parameter evolutions were followed as a function of burn-up for the irradiated fuel with and without an annealing thermal treatment. These experimental evolutions are compared to the theoretical evolutions calculated from the hard sphere model, using the fission product concentrations determined by the APPOLO computer code. Contribution of varying parameters influencing the unit cell value is discussed. Thermal treatment effects were checked by metallography, X-Ray diffraction and microprobe analysis. After thermal treatment, no structural change was observed but a decrease of the lattice parameter was measured. This modification results essentially from self-irradiation defect annealing and not from stoichiometry variations. Microprobe analysis showed that about 15% of the formed Molybdenum is in solid solution In the oxide matrix. Micrographs showed the existence of Pu packs in the oxide matrix which induces a broadening of diffraction lines. The RIETVELD method used to analyze the X-Ray patterns did not allow to characterize independently the Pu packs and the oxide matrix lattice parameters. Nevertheless, with this method, the presence of micro-strains in the irradiated nuclear fuel could be confirmed. (author)
Thermal expansion and lattice parameters of shaped metal deposited Ti-6Al-4V
Energy Technology Data Exchange (ETDEWEB)
Swarnakar, Akhilesh Kumar; Van der Biest, Omer [Katholieke Universiteit Leuven, MTM, Kasteelpark Arenberg 44, 3001 Leuven (Belgium); Baufeld, Bernd, E-mail: b.baufeld@sheffield.ac.uk [Katholieke Universiteit Leuven, MTM, Kasteelpark Arenberg 44, 3001 Leuven (Belgium)
2011-02-10
Research highlights: > Measurement of thermal expansion and of the lattice parameters of Ti-6Al-4V fabricated by shaped metal deposition up to 1100 {sup o}C. > The observation of alpha to beta transformation not reflected in the expansion but in the contraction curve is explained by non-equilibrium alpha phase of the SMD material. > Denuding of the {alpha} phase and enrichment of the {beta} phase of Vanadium due to high temperature experiments. > The unit cell volumes derived from lattice parameters measured by X-ray diffraction are at room temperature larger for the {alpha} than for the {beta} phase. With increasing temperature the unit cell volume of the {beta} phase increases stronger than the one of the {alpha} phase resulting in a similar unit cell volume at the {beta} transus temperature. - Abstract: Thermal expansion and lattice parameters are investigated up to 1100 deg. C for Ti-6Al-4V components, fabricated by shaped metal deposition. This is a novel additive layer manufacturing technique where near net-shape components are built by tungsten inert gas welding. The as-fabricated SMD Ti-6Al-4V components exhibit a constant coefficient of thermal expansion of 1.17 x 10{sup -5} K{sup -1} during heating up to 1100 {sup o}C, not reflecting the {alpha} to {beta} phase transformation. During cooling a stalling of the contraction is observed starting at the {beta} transus temperature. These high temperature experiments denude the {alpha} phase of V and enrich the {beta} phase. The development of the lattice parameters in dependence on temperature are observed with high temperature X-ray diffraction. The unit cell volumes derived from these parameters are at room temperature larger for the {alpha} than for the {beta} phase. With increasing temperature the unit cell volume of the {beta} phase increases stronger than the one of the {alpha} phase resulting in a similar unit cell volume at the {beta} transus temperature. These observations are interpreted as an
Lattice parameters and Raman-active phonon modes of β-(AlxGa1−x)2O3
International Nuclear Information System (INIS)
Kranert, Christian; Jenderka, Marcus; Lenzner, Jörg; Lorenz, Michael; Wenckstern, Holger von; Schmidt-Grund, Rüdiger; Grundmann, Marius
2015-01-01
We present X-ray diffraction and Raman spectroscopy investigations of a (100)-oriented (Al x Ga 1–x ) 2 O 3 thin film on MgO (100) and bulk-like ceramics in dependence on their composition. The thin film grown by pulsed laser deposition has a continuous lateral composition spread allowing to determine precisely the dependence of the phonon mode properties and lattice parameters on the chemical composition. For x < 0.4, we observe the single-phase β-modification. Its lattice parameters and phonon energies depend linearly on the composition. We determined the slopes of these dependencies for the individual lattice parameters and for nine Raman lines, respectively. While the lattice parameters of the ceramics follow Vegard's rule, deviations are observed for the thin film. This deviation has only a small effect on the phonon energies, which show a reasonably good agreement between thin film and ceramics
le Graverend, J.-B.
2018-05-01
A lattice-misfit-dependent damage density function is developed to predict the non-linear accumulation of damage when a thermal jump from 1050 °C to 1200 °C is introduced somewhere in the creep life. Furthermore, a phenomenological model aimed at describing the evolution of the constrained lattice misfit during monotonous creep load is also formulated. The response of the lattice-misfit-dependent plasticity-coupled damage model is compared with the experimental results obtained at 140 and 160 MPa on the first generation Ni-based single crystal superalloy MC2. The comparison reveals that the damage model is well suited at 160 MPa and less at 140 MPa because the transfer of stress to the γ' phase occurs for stresses above 150 MPa which leads to larger variations and, therefore, larger effects of the constrained lattice misfit on the lifetime during thermo-mechanical loading.
Unexpected behavior of an order parameter for lattice gauge theories with matter fields
International Nuclear Information System (INIS)
Meyer, H.
1983-07-01
I consider a slightly modified definition of an order parameter that was recently suggested by DeTar and McLerran. It is supposed to test for confinement in lattice gauge theories when arbitrary matter fields are present, at finite physical temperature β -1 > 0. Its definition is quite directly related to confinement in the sense that no physical states with fractional baryon number can be observed. We test the parameter for different ranges of the coupling constants in the Z(2) Higgs model, whose phase structure is well known at zero temperature. It is found that the order parameter always shows the behavior characteristic of confinement, for all values of the coupling constants and arbitrary nonzero temperature. (orig.)
Pinning potentials of the vortex lattice in YBCO crystals in the peak effect region
International Nuclear Information System (INIS)
Pasquini, G.; Bekeris, V.
2004-01-01
Memory effects in the dynamic response of the vortex lattice (VL) in type II superconductors and its relationship with the controversial peak effect, have attracted great interest for a long time. In the last years, these features have been observed in YBCO single crystals, with the DC magnetic field tilted away from the twin planes and were related with robust dynamical states characterized by different degrees of mobility. Recently, we reported that the previous dynamical history of the VL can modify not only its dynamic response, but can even modify its static properties as well. In the present work, we try to understand the nature of the peak effect in YBCO crystals by sensing the effective AC penetration depth in the linear Campbell regime. We report history dependent effective pinning potential well curvatures and study the stability of the different static configurations. Interestingly, we observe that the more pinned VL configuration is not the more stable. Results agree with a dynamic scenario undergoing the Peak Effect
The X-ray powder diffraction pattern and lattice parameters of perovskite
International Nuclear Information System (INIS)
Ball, C.J.; Napier, J.G.
1988-02-01
The interplanar spacings and intensities of all lines appearing in the X-ray powder diffraction pattern of perovskite have been calculated. Many of the lines occur in groups with a large amount of overlap. As an aid to identifying the lines which are observed, the intensity profiles of the major groups have been plotted. Those lines which are relatively free of overlap and can be identified unambiguously have been used to calculate the lattice parameters, with the results a=5.4424 ± 0.0001 A, b=7.6417 ± 0.0002 A, c=5.3807 ± 0.0001 A
International Nuclear Information System (INIS)
Zhang, Hai-Feng; Liu, Shao-Bin; Jiang, Yu-Chi
2014-01-01
In this paper, the tunable all-angle negative refraction and photonic band gaps (PBGs) in two types of two-dimensional (2D) plasma photonic crystals (PPCs) composed of homogeneous plasma and dielectric (GaAs) with square-like Archimedean lattices (ladybug and bathroom lattices) for TM wave are theoretically investigated based on a modified plane wave expansion method. The type-1 structure is dielectric rods immersed in the plasma background, and the complementary structure is named as type-2 PPCs. Theoretical simulations demonstrate that the both types of PPCs with square-like Archimedean lattices have some advantages in obtaining the higher cut-off frequency, the larger PBGs, more number of PBGs, and the relative bandwidths compared to the conventional square lattices as the filling factor or radius of inserted rods is same. The influences of plasma frequency and radius of inserted rod on the properties of PBGs for both types of PPCs also are discussed in detail. The calculated results show that PBGs can be manipulated by the parameters as mentioned above. The possibilities of all-angle negative refraction in such two types of PPCs at low bands also are discussed. Our calculations reveal that the all-angle negative phenomena can be observed in the first two TM bands, and the frequency range of all-angle negative refraction can be tuned by changing plasma frequency. Those properties can be used to design the optical switching and sensor
International Nuclear Information System (INIS)
Craig, D.S.; Festarini, G.L.
1986-07-01
The Monte Carlo code, REPC, has been used to calculate resonance reaction rates for the thermal test lattices TRX-1 and MIT-4, and for the CRNL lattices ZEEP-1, 19 UO 2 and 37 UO 2 . These reaction rates were used in the RAHAB cell code to calculate k eff , conversion ratios, and fast fission ratios, for comparison with experimental values. The calculations used the cluster geometry for the 19-, 28-, and 37-element clusters. Calculations were also made using annular representations of the cluster for comparison of the rates with those obtained using the discrete ordinate code OZMA
Zakharov, Boris A; Michalchuk, Adam A L; Morrison, Carole A; Boldyreva, Elena V
2018-03-28
The thermosalient effect (crystal jumping on heating) attracts much attention as both an intriguing academic phenomenon and in relation to its potential for the development of molecular actuators but its mechanism remains unclear. 1,2,4,5-Tetrabromobenzene (TBB) is one of the most extensively studied thermosalient compounds that has been shown previously to undergo a phase transition on heating, accompanied by crystal jumping and cracking. The difference in the crystal structures and intermolecular interaction energies of the low- and high-temperature phases is, however, too small to account for the large stress that arises over the course of the transformation. The energy is released spontaneously, and crystals jump across distances that exceed the crystal size by orders of magnitude. In the present work, the anisotropy of lattice strain is followed across the phase transition by single-crystal X-ray diffraction, focusing on the structural evolution from 273 to 343 K. A pronounced lattice softening is observed close to the transition point, with the structure becoming more rigid immediately after the phase transition. The diffraction studies are further supported by theoretical analysis of pairwise intermolecular energies and zone-centre lattice vibrations. Only three modes are found to monotonically soften up to the phase transition, with complex behaviour exhibited by the remaining lattice modes. The thermosalient effect is delayed with respect to the structural transformation itself. This can originate from the martensitic mechanism of the transformation, and the accumulation of stress associated with vibrational switching across the phase transition. The finding of this study sheds more light on the nature of the thermosalient effect in 1,2,4,5-tetrabromobenzene and can be applicable also to other thermosalient compounds.
Directory of Open Access Journals (Sweden)
Hui-Jun Guo
2014-09-01
Full Text Available Polytype stability is very important for high quality SiC single crystal growth. However, the growth conditions for the 4H, 6H and 15R polytypes are similar, and the mechanism of polytype stability is not clear. The kinetics aspects, such as surface-step nucleation, are important. The kinetic Monte Carlo method is a common tool to study surface kinetics in crystal growth. However, the present lattice models for kinetic Monte Carlo simulations cannot solve the problem of the competitive growth of two or more lattice structures. In this study, a competitive lattice model was developed for kinetic Monte Carlo simulation of the competition growth of the 4H and 6H polytypes of SiC. The site positions are fixed at the perfect crystal lattice positions without any adjustment of the site positions. Surface steps on seeds and large ratios of diffusion/deposition have positive effects on the 4H polytype stability. The 3D polytype distribution in a physical vapor transport method grown SiC ingot showed that the facet preserved the 4H polytype even if the 6H polytype dominated the growth surface. The theoretical and experimental results of polytype growth in SiC suggest that retaining the step growth mode is an important factor to maintain a stable single 4H polytype during SiC growth.
Lattice parameters and electrical resistivity of Ceria-Yttria solid solutions
International Nuclear Information System (INIS)
Rey, Jose Fernando Queiruga
2002-01-01
Ce0 2 :u mol% Y 2 O 3 (u=0, 4, 6, 8, 10 and 12) solid solutions were prepared by the conventional powder mixture technique. The main purposes of this work are: the study of the dependence of the lattice parameter of the Ceria cubic phase on the Yttria content, comparing the experimental data with data calculated according to the existing theoretical models; to determine the dependence of the ionic conductivity on the Yttria content; and to study the stability of the cubic fluorite phase after extensive thermal treatments (aging) of the Ceria-Yttria specimens. The results show that the lattice parameter of the solid solutions follows the Vegard's law and can be described by the two reported theoretical models. The 8 mol% Yttria-doped Ceria was found to present the largest value of ionic conductivity. Preliminary results show that a large decrease is found for only 1 h aging at 700 deg C and that the ionic conductivity decreases for ceramic specimens aged for times up to 10 h. (author)
The Raman spectrum and lattice parameters of MgB2 as a function of temperature
International Nuclear Information System (INIS)
Shi Lei; Zhang Huarong; Chen Lin; Feng Yong
2004-01-01
The temperature dependences of the Raman spectrum and lattice parameters of polycrystalline MgB 2 have been investigated by means of Raman spectroscopy and x-ray diffraction. It is found that the lattice parameters show an approximately linear change with the temperature decrease, giving different thermal expansions along the a- and c-axes, which is caused by the comparatively weak metal-boron bonding in MgB 2 . The grain size of MgB 2 determined by means of x-ray diffraction is around 45 nm for both [100] and [001] directions. There is no evidence for any structural transition while the temperature changes from 300 K down to 12 K. An anomalous Raman band at 603 cm -1 is observed, which is consistent with the theoretical prediction for the E 2g in-plane boron stretching mode. The Raman frequency increases and the linewidth decreases as the temperature decreases. A possible origin of the temperature dependences of the Raman frequency and the linewidth is discussed. It is suggested that the grain size effect of MgB 2 on the nanometric scale will have a clear influence on the frequency and the linewidth of the Raman spectrum
Lattice location of diffused Zn atoms in GaAs and InP single crystals
International Nuclear Information System (INIS)
Chan, L.Y.; Yu, K.M.; Ben-Tzur, M.; Haller, E.E.; Jaklevic, J.M.; Walukiewicz, W.; Hanson, C.M.
1991-01-01
We have investigated the saturation phenomenon of the free carrier concentration in p-type GaAs and InP single crystals doped by zinc diffusion. The free hole saturation occurs at 10 20 cm -3 for GaAs, but the maximum concentration for InP appears at mid 10 18 cm -3 . The difference in the saturation hole concentrations for these materials is investigated by studying the incorporation and the lattice location of the impurity zinc, an acceptor when located on a group III atom site. Zinc is diffused into the III-V wafers in a sealed quartz ampoule. Particle-induced x-ray emission with ion-channeling techniques are employed to determine the exact lattice location of the zinc atoms. We have found that over 90% of all zinc atoms occupy Ga sites in the diffused GaAs samples, while for the InP case, the zinc substitutionality is dependent on the cooling rate of the sample after high-temperature diffusion. For the slowly cooled sample, a large fraction (∼90%) of the zinc atoms form random precipitates of Zn 3 P 2 and elemental Zn. However, when rapidly cooled only 60% of the zinc forms such precipitates while the rest occupies specific sites in the InP. We analyze our results in terms of the amphoteric native defect model. We show that the difference in the electrical activity of the Zn atoms in GaAs and InP is a consequence of the different location of the Fermi level stabilization energy in these two materials
Method for fitting crystal field parameters and the energy level fitting for Yb3+ in crystal SC2O3
International Nuclear Information System (INIS)
Qing-Li, Zhang; Kai-Jie, Ning; Jin, Xiao; Li-Hua, Ding; Wen-Long, Zhou; Wen-Peng, Liu; Shao-Tang, Yin; Hai-He, Jiang
2010-01-01
A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg–Marquardt, Newton method, and so on, can be used to solve crystal field parameters by fitting to experimental energy levels. With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb 3+ in Sc 2 O 3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. By fitting on the parameters of a simple overlap model of crystal field, the results show that the new method can fit the crystal field energy splitting with fast convergence and good stability. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Crystal lattice desolvation effects on the magnetic quantum tunneling of single-molecule magnets
Redler, G.; Lampropoulos, C.; Datta, S.; Koo, C.; Stamatatos, T. C.; Chakov, N. E.; Christou, G.; Hill, S.
2009-09-01
High-frequency electron paramagnetic resonance (HFEPR) and alternating current (ac) susceptibility measurements are reported for a new high-symmetry Mn12 complex, [Mn12O12(O2CCH3)16(CH3OH)4]ṡCH3OH . The results are compared to those of other high-symmetry spin S=10Mn12 single-molecule magnets (SMMs), including the original acetate, [Mn12(O2CCH3)16(H2O)4]ṡ2CH3CO2Hṡ4H2O , and the [Mn12O12(O2CCH2Br)16(H2O)4]ṡ4CH2Cl2 and [Mn12O12(O2CCH2But)16(CH3OH)4]ṡCH3OH complexes. These comparisons reveal important insights into the factors that influence the values of the effective barrier to magnetization reversal, Ueff , deduced on the basis of ac susceptibility measurements. In particular, we find that variations in Ueff can be correlated with the degree of disorder in a crystal which can be controlled by desolvating (drying) samples. This highlights the importance of careful sample handling when making measurements on SMM crystals containing volatile lattice solvents. The HFEPR data additionally provide spectroscopic evidence suggesting that the relatively weak disorder induced by desolvation influences the quantum tunneling interactions and that it is under-barrier tunneling that is responsible for a consistent reduction in Ueff that is found upon drying samples. Meanwhile, the axial anisotropy deduced from HFEPR is found to be virtually identical for all four Mn12 complexes, with no measurable reduction upon desolvation.
High resolution electron microscopy. Visualization of crystal lattices and of their defects
International Nuclear Information System (INIS)
Desseaux, J.
1981-10-01
A great number of fault characterization results may be obtained without calculations simply by observing the pictures: determination of Burgers' vector of dislocations, dissociation of the dislocations, presence of precipitates in the heart of the dislocations, presence of micro-twin-crystals, phase boundaries, etc. Determining the position of the atoms will be facilitated if the phase system approximation can be applied. In those cases where it is necessary to use the calculated image-experimental image comparison, it is fundamental to check the parameters on which the image depends. For the simplicity of the interpretation it is always necessary to obtain images taken in conditions where the structure is the most directly projected and where the image contrast is as stable as possible for a small variation in the parameters: thickness, focusing and crystalline parameters. A few examples are given on silicon [fr
Directory of Open Access Journals (Sweden)
V.M. Chernov
2016-12-01
Full Text Available The state of a low-temperature embrittlement (cold brittleness and dislocation mechanisms for formation of the temperature of a ductile-brittle transition and brittle fracture of metals (mono- and polycrystals with various crystal lattices (BCC, FCC, HCP are considered. The conditions for their formation connected with a stress-deformed state and strength (low temperature yield strength as well as the fracture breaking stress and mobility of dislocations in the top of a crack of the fractured metal are determined. These conditions can be met for BCC and some HCP metals in the initial state (without irradiation and after a low-temperature damaging (neutron irradiation. These conditions are not met for FCC and many HCP metals. In the process of the damaging (neutron irradiation such conditions are not met also and the state of low-temperature embrittlement of metals is absent (suppressed due to arising various radiation dynamic processes, which increase the mobility of dislocations and worsen the strength characteristics.
Lattice Boltzmann simulation of asymmetric flow in nematic liquid crystals with finite anchoring
Zhang, Rui; Roberts, Tyler; Aranson, Igor S.; de Pablo, Juan J.
2016-02-01
Liquid crystals (LCs) display many of the flow characteristics of liquids but exhibit long range orientational order. In the nematic phase, the coupling of structure and flow leads to complex hydrodynamic effects that remain to be fully elucidated. Here, we consider the hydrodynamics of a nematic LC in a hybrid cell, where opposite walls have conflicting anchoring boundary conditions, and we employ a 3D lattice Boltzmann method to simulate the time-dependent flow patterns that can arise. Due to the symmetry breaking of the director field within the hybrid cell, we observe that at low to moderate shear rates, the volumetric flow rate under Couette and Poiseuille flows is different for opposite flow directions. At high shear rates, the director field may undergo a topological transition which leads to symmetric flows. By applying an oscillatory pressure gradient to the channel, a net volumetric flow rate is found to depend on the magnitude and frequency of the oscillation, as well as the anchoring strength. Taken together, our findings suggest several intriguing new applications for LCs in microfluidic devices.
Wu, Songtao; Zhu, Gaohua; Zhang, Jin S; Banerjee, Debasish; Bass, Jay D; Ling, Chen; Yano, Kazuhisa
2014-05-21
We report anisotropic expansion of self-assembled colloidal polystyrene-poly(dimethylsiloxane) crystals and its impact on the phonon band structure at hypersonic frequencies. The structural expansion was achieved by a multistep infiltration-polymerization process. Such a process expands the interplanar lattice distance 17% after 8 cycles whereas the in-plane distance remains unaffected. The variation of hypersonic phonon band structure induced by the anisotropic lattice expansion was recorded by Brillouin measurements. In the sample before expansion, a phononic band gap between 3.7 and 4.4 GHz is observed; after 17% structural expansion, the gap is shifted to a lower frequency between 3.5 and 4.0 GHz. This study offers a facile approach to control the macroscopic structure of colloidal crystals with great potential in designing tunable phononic devices.
Directory of Open Access Journals (Sweden)
F Bakhshi Garmi
2016-02-01
Full Text Available In this paper we studied the focusing effect of electromagnetic wave in the two-dimensional graded photonic crystal consisting of Silicon rods in the air background with gradually varying lattice constant. The results showed that graded photonic crystal can focus wide beams on a narrow area at frequencies near the lower edge of the band gap, where equal frequency contours are not concave. For calculation of photonic band structure and equal frequency contours, we have used plane wave expansion method and revised plane wave expansion method, respectively. The calculation of the electric and magnetic fields was performed by finite difference time domain method.
Marquardt, Katharina; Dohmen, Ralf; Wagner, Johannes
2014-05-01
Diffusion along interface and grain boundaries provides an efficient pathway and may control chemical transport in rocks as well as their mechanical strength. Besides the significant relevance of these diffusion processes for various geologic processes, experimental data are still very limited (e.g., Dohmen & Milke, 2010). Most of these data were measured using polycrystalline materials and the formalism of LeClaire (1951) to fit integrated concentration depth profiles. To correctly apply this formalism, certain boundary conditions of the diffusion problem need to be fulfilled, e.g., surface diffusion is ignored, and furthermore the lattice diffusion coefficient has to be known from other studies or is an additional fitting parameter, which produces some ambiguity in the derived grain boundary diffusion coefficients. We developed an experimental setup where we can measure the lattice and grain boundary diffusion coefficients simultaneously but independent and demonstrate the relevance of surface diffusion for typical grain boundary diffusion experiments. We performed Mg2SiO4 bicrystal diffusion experiments, where a single grain boundary is covered by a thin-film of pure Ni2SiO4 acting as diffusant source, produced by pulsed laser deposition. The investigated grain boundary is a 60° (011)/[100]. This specific grain boundary configuration was modeled using molecular dynamics for comparison with the experimental observations in the transmission electron microscope (TEM). Both, experiment and model are in good agreement regarding the misorientation, whereas there are still some disagreements regarding the strain fields along the grain boundary that are of outmost importance for the strengths of the material. The subsequent diffusion experiments were carried out in the temperature range between 800° and 1450° C. The inter diffusion profiles were measured using the TEMs energy dispersive x-ray spectrometer standardized using the Cliff-Lorimer equation and EMPA
Solid-Liquid equilibrium of n-alkanes using the Chain Delta Lattice Parameter model
DEFF Research Database (Denmark)
Coutinho, João A.P.; Andersen, Simon Ivar; Stenby, Erling Halfdan
1996-01-01
The formation of a solid phase in liquid mixtures with large paraffinic molecules is a phenomenon of interest in the petroleum, pharmaceutical, and biotechnological industries among onters. Efforts to model the solid-liquid equilibrium in these systems have been mainly empirical and with different...... degrees of success.An attempt to describe the equilibrium between the high temperature form of a paraffinic solid solution, commonly known as rotator phase, and the liquid phase is performed. The Chain Delta Lattice Parameter model (CDLP) is developed allowing a successful description of the solid-liquid...... equilibrium of n-alkanes ranging from n-C_20 to n-C_40.The model is further modified to achieve a more correct temperature dependence because it severely underestimates the excess enthalpy. It is shown that the ratio of excess enthalpy and entropy for n-alkane solid solutions, as happens for other solid...
International Nuclear Information System (INIS)
Grewe, H.
1976-01-01
After theoretical considerations about evaluation of degree of dislocation concentration in crystal lattices two tungsten-carbide-powders are characterized by chemical reaction behaviour. The hard metal grades produced from the two carbide powders are tested by material and tool life investigation. The tungsten carbide powder with lower level of dislocation-concentration leads to a hardmetall-alloy with an equal microstructure and with favourable properties, especially with a good toughness and with an interesting tool life. (orig.) [de
Deformed lattice states in a Zn{sub 0.9}V{sub 0.1}Se cubic crystal
Energy Technology Data Exchange (ETDEWEB)
Maksimov, V. I., E-mail: kokailo@rambler.ru; Dubinin, S. F.; Surkova, T. P.; Parkhomenko, V. D. [Russian Academy of Sciences, Institute of Metal Physics, Ural Branch (Russian Federation)
2016-01-15
Neutron scattering patterns have been recorded for a bulk Zn{sub 0.9}V{sub 0.1}Se cubic crystal at room temperature; they are indicative of macroscopic deformation in the material and its significant inhomogeneity. Specific features of the previously found state, preceding the fcc ↔ hcp structural transformation of the sphalerite lattice upon strong destabilization induced by vanadium ions in the doped ZnSe matrix, are discussed taking into account the data obtained.
Parameters of heavy quark effective theory from N{sub f}=2 lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Blossier, Benoit [CNRS, Orsay (France). LPT; Paris-11 Univ., 91 - Orsay (France); Della Morte, Michele [Mainz Univ. (Germany). Inst. fuer Kernphysik; Fritzsch, Patrick [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Garron, Nicolas [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Heitger, Jochen [Muenster Univ. (Germany). Inst. fuer Theoretische Physik 1; Simma, Hubert; Sommer, Rainer [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Tantalo, Nazario [Rome-3 Univ. (Italy). Dipt. di Fisica; INFN, Sezione di Roma (Italy)
2012-07-15
We report on a non-perturbative determination of the parameters of the lattice Heavy Quark Effective Theory (HQET) Lagrangian and of the time component of the heavy-light axial-vector current with N{sub f} = 2 flavors of massless dynamical quarks. The effective theory is considered at the 1/m{sub h} order, and the heavy mass m{sub h} covers a range from slightly above the charm to beyond the beauty region. These HQET parameters are needed to compute, for example, the b-quark mass, the heavy-light spectrum and decay constants in the static approximation and to order 1/m{sub h} in HQET. The determination of the parameters is done non-perturbatively. The computation reported in this paper uses the plaquette gauge action and two different static actions for the heavy quark described by HQET. For the light-quark action we choose non-perturbatively O(a)-improved Wilson fermions.
Berseth, V.; Indenbom, M. V.; van der Beek, C. J.; D'Anna, G.; Benoit, W.
1997-08-01
Using a multiterminal contact configuration, we investigate the local variations of the resistivity drop near the vortex lattice first order phase transition in a very homogeneous Bi2Sr2CaCu2O8+δ (BSCCO) single crystal.
International Nuclear Information System (INIS)
Ismail, M.; Badawy, Z.M.; Abdel-Rahman, E.
2015-01-01
Transmittance characteristics of two types of photonic crystals have been analysed using the transfer matrix method. The first one is the dielectric photonic crystal (DPC), and the second is the metallic photonic crystal (MPC). The effect of the most parameters on the transmission spectra of the dielectric and metallic photonic crystals has been studied
Liquid crystal parameter analysis for tunable photonic bandgap fiber devices
DEFF Research Database (Denmark)
Weirich, Johannes; Lægsgaard, Jesper; Wei, Lei
2010-01-01
We investigate the tunability of splay-aligned liquid crystals for the use in solid core photonic crystal fibers. Finite element simulations are used to obtain the alignment of the liquid crystals subject to an external electric field. By means of the liquid crystal director field the optical...
Crystal field parameters in UCl4: Experiment versus theory
International Nuclear Information System (INIS)
Zolnierek, Z.; Gajek, Z.; Khan Malek, C.
1984-01-01
Crystal field effect on U 4+ ion with the 3 H 4 ground term in tetragonal ligand field of UCl 4 has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CEP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A 4 4 4 > and lowering the A 2 0 2 > values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar, as in UCl 4 , reduction factor (proportional15%) has already been observed in a number of different uranium compounds, it seems to be likely that this feature is involved in the intrinsic properties of the U 4+ ion. We endeavor to explain this effect in terms of configuration interaction mechanisms. (orig.)
Crystal field parameters in UCI 4: Experiment versus theory
Zolnierek, Z.; Gajek, Z.; Malek, Ch. Khan
1984-08-01
Crystal field effect on U 4+ ion with the 3H 4 ground term in tetragonal ligand field of UCl 4 has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CFP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A44 and lowering the A02 values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar, as in UCl 4, reduction factor(≈15%) has already been observed in a number of different uranium compounds, it seems likely that this feature is involved in the intrinsic properties of the U 4+ ion. We endeavor to explain this effect in terms of configuration interaction mechanisms.
A lattice-based Monte Carlo evaluation of Canada Deuterium Uranium-6 safety parameters
International Nuclear Information System (INIS)
Kim, Yong Hee; Hartanto, Donny; Kim, Woo Song
2016-01-01
Important safety parameters such as the fuel temperature coefficient (FTC) and the power coefficient of reactivity (PCR) of the CANada Deuterium Uranium (CANDU-6) reactor have been evaluated using the Monte Carlo method. For accurate analysis of the parameters, the Doppler broadening rejection correction scheme was implemented in the MCNPX code to account for the thermal motion of the heavy uranium-238 nucleus in the neutron-U scattering reactions. In this work, a standard fuel lattice has been modeled and the fuel is depleted using MCNPX. The FTC value is evaluated for several burnup points including the mid-burnup representing a near-equilibrium core. The Doppler effect has been evaluated using several cross-section libraries such as ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1.1, and JENDL-4.0. The PCR value is also evaluated at mid-burnup conditions to characterize the safety features of an equilibrium CANDU-6 reactor. To improve the reliability of the Monte Carlo calculations, we considered a huge number of neutron histories in this work and the standard deviation of the k-infinity values is only 0.5-1 pcm
Order parameters in smectic liquid crystals[Smectics
Energy Technology Data Exchange (ETDEWEB)
Beldon, Stephen M
2001-07-01
This thesis explores some of the important mechanisms for switching in smectic liquid crystals. It is mainly concerned with the interaction of the electric field and various order parameters in smectic phases. Distortion of these order parameters and also the layer structures associated with smectics are discussed in depth. Initial work is concentrated on the electroclinic effect of commercially available FLC mixtures, where experimental results suggest the presence of non-uniformity in the molecular director profile. Two possible models are suggested assuming a variation of the order parameter {theta} through the cell. The first model assumes that the smectic layers remain bookshelf-like, and the second that the layers tilt in a vertical chevron structure when a cone angle is induced electroclinically or otherwise. The latter model is the first 'order parameter' model of an electric field induced vertical chevron. The presence of non-uniformity in the director profile is sensed by a method similar to wavelength extinction spectroscopy. Investigations are undertaken on racemic smectic materials with high dielectric biaxiality. Modelling of such a material reveals a new electroclinic effect which shows a discrete second order phase transition on application of a field. It is suggested that a bistable electroclinic effect stabilised with a high frequency ac field may be realised if a residual polarisation is present in the high biaxiality material, and that this might be useful in the displays industry. Experimental investigations of such a material confirm the above effects close to the smectic A-C transition. Finally a higher order smectic phase, the smectic I* phase, is considered. The distortion of the hexagonal bond orientational order is investigated experimentally during application of an electric field. The first dynamic model of the switching process is presented, showing good agreement with the experimental results. It is suggested that the bond
International Nuclear Information System (INIS)
Sprague, J.A.; Malmberg, P.R.; Reynolds, G.W.; Lambert, J.M.; Treado, P.A.; Vincenz, A.M.
1987-01-01
Sputtering yields and angular distributions have been measured as functions of sample preparation techniques and incident ion-beam orientation with respect to the crystal axes for 100 keV Cu-ion beams on Cu crystals and polycrystalline samples. The angular distributions have structure requiring an nth order cosine with two Gaussians superimposed to fit the data; strong peaking is observed near the backscatter direction. The yield is dependent on the beam to crystal and beam to polycrystalline-rod axis orientation, on the grain size of the polycrystals and on sample-preparation techniques. Yield measurements vary by as much as a factor of 4. Lattice-damage differences, measured with alpha particle channeling, are much smaller and seem to be saturated by fluences of the order of 1x10 16 /cm 2 . (orig.)
International Nuclear Information System (INIS)
Moya, Javier A.; Gamarra Caramella, Soledad; Marta, Leonardo J.; Berejnoi, Carlos
2015-01-01
Highlights: • A method for determining composition in ternary nanocrystals is presented. • X-ray diffraction and Mössbauer spectroscopy data were employed. • We perform theoretical charts for lattice parameter of Fe-rich ternary alloys. • A linear relationship in lattice parameter for binary alloys is evaluated. • A parabolic relationship is proposed for the Fe–Co–Si alloy. - Abstract: Charts containing lattice parameters of Fe 1−x (M,N) x ternary systems with M and N = Si, Al, Ge or Co, and 0 ⩽ x ⩽ ∼0.3, were developed by implementing a linear relationship between the respective binary alloys with the same solute content of the ternary one. Charts were validated with experimental data obtained from literature. For the Fe–Co–Si system, the linear relationship does not fit the experimental data. For the other systems (except the Fe–Co–Ge one where no experimental data was found), the lineal relationship constitute a very good approximation. Using these charts and the lattice parameter data obtained from X-ray diffraction technique combining with the solute content data obtained from Mössbauer spectroscopy technique it is possible to determine the chemical composition of nanograins in soft magnetic nanocomposite materials and some examples are provided
Energy Technology Data Exchange (ETDEWEB)
Moya, Javier A., E-mail: jmoya.fi.uba@gmail.com [Grupo Interdisciplinario en Materiales-IESIING, Universidad Católica de Salta, INTECIN UBA-CONICET, Salta (Argentina); Gamarra Caramella, Soledad; Marta, Leonardo J. [Grupo Interdisciplinario en Materiales-IESIING, Universidad Católica de Salta, INTECIN UBA-CONICET, Salta (Argentina); Berejnoi, Carlos [Universidad Nacional de Salta, Facultad de Ingeniería, Salta (Argentina)
2015-05-15
Highlights: • A method for determining composition in ternary nanocrystals is presented. • X-ray diffraction and Mössbauer spectroscopy data were employed. • We perform theoretical charts for lattice parameter of Fe-rich ternary alloys. • A linear relationship in lattice parameter for binary alloys is evaluated. • A parabolic relationship is proposed for the Fe–Co–Si alloy. - Abstract: Charts containing lattice parameters of Fe{sub 1−x}(M,N){sub x} ternary systems with M and N = Si, Al, Ge or Co, and 0 ⩽ x ⩽ ∼0.3, were developed by implementing a linear relationship between the respective binary alloys with the same solute content of the ternary one. Charts were validated with experimental data obtained from literature. For the Fe–Co–Si system, the linear relationship does not fit the experimental data. For the other systems (except the Fe–Co–Ge one where no experimental data was found), the lineal relationship constitute a very good approximation. Using these charts and the lattice parameter data obtained from X-ray diffraction technique combining with the solute content data obtained from Mössbauer spectroscopy technique it is possible to determine the chemical composition of nanograins in soft magnetic nanocomposite materials and some examples are provided.
Jiang, Shengli; Huang, Xiao; He, Zhang; Buyers, Andrew
2018-05-01
To examine the effect of doping/co-doping on high-temperature phase compositions of YSZ, stand-alone YSZ and CeO2 and Nb2O5 co-doped YSZ samples were prepared using mechanical alloy and high-temperature sintering. XRD analysis was performed on these samples from room temperature to 1100 °C. The results show that the structure for the co-doped samples tends to be thermally stable when the test temperature is higher than a critical value. Monoclinic phase was dominant in Nb2O5 co-doped YSZ at temperatures lower than 600 °C, while for the YSZ and CeO2 co-doped YSZ, cubic/tetragonal phase was dominant in the whole test temperature range. The lattice parameters for all the samples increase with increasing test temperature generally. The lattice parameters for the two non-trivalent rare earth oxides co-doped YSZ show that the lattice parameter a for the cubic phase of the Ce4+ co-doped YSZ is consistently greater than that of 7YSZ which is related to the presence of larger radius of Ce4+ in the matrix. The lattice parameters a, b, c for the monoclinic phase of Ce4+ co-doped YSZ are much closer to each other than that of the Nb5+ co-doped YSZ, indicating the former has better tendency to form cubic/tetragonal phase, which is desired for vast engineering applications.
Analysis of neutron parameters in light water moderated lattices of ThO2 and UO2 fuel rods
International Nuclear Information System (INIS)
Onusic Junior, J.; Oosterkamp, W.J.
1977-01-01
A large number of light water moderated lattices of UO 2 and ThO 2 fuel rods were analyzed with the code HAMMER. The purpose of the study was to compare experimental results with computer calculated values. The model employed is described and some modification were introduced in the resonance parameters of Th-232 to increase the agreement with the experimental value [pt
International Nuclear Information System (INIS)
Makeenko, Yu.M.; Polikarpov, M.I.; Zhelonkin, A.V.
1983-01-01
The mixed SU(2) lattice gauge theory (LGT) is approximately represented as an effective SU(2) LGT with Wilson's action. This approach is applied to the nonperturbative calculation of the ratio of Λ-parameters in the mixed SU(2) LGT. It is shown that the formulas obtained fairly describe the Monte Carlo data so that universality holds in the mixed SU(2) LGT
Directory of Open Access Journals (Sweden)
Charles M. Reinke
2011-12-01
Full Text Available Recent work has demonstrated that nanostructuring of a semiconductor material to form a phononic crystal (PnC can significantly reduce its thermal conductivity. In this paper, we present a classical method that combines atomic-level information with the application of Bloch theory at the continuum level for the prediction of the thermal conductivity of finite-thickness PnCs with unit cells sized in the micron scale. Lattice dynamics calculations are done at the bulk material level, and the plane-wave expansion method is implemented at the macrosale PnC unit cell level. The combination of the lattice dynamics-based and continuum mechanics-based dispersion information is then used in the Callaway-Holland model to calculate the thermal transport properties of the PnC. We demonstrate that this hybrid approach provides both accurate and efficient predictions of the thermal conductivity.
International Nuclear Information System (INIS)
Shanthi, D; Selvarajan, P; Perumal, S
2014-01-01
Beta-alaninium picrate (BAP) salt has been synthesized and the solubility of the synthesized sample in double distilled water was determined at different temperatures. Solution stability was studied by observing the metastable zone width by employing the polythermal method. Induction period values for different supersaturation ratios at room temperature were determined based on the isothermal method. The nucleation parameters such as critical radius, critical free energy change, interfacial tension, and nucleation rate have been estimated for BAP salt on the basis of the classical nucleation theory. The lattice parameters of the grown BAP crystal were determined using the x-ray diffraction (XRD) technique. The reflection planes of the sample were confirmed by the powder XRD study and diffraction peaks were indexed. Fourier transform infrared spectroscopy and Fourier transform–Raman studies were used to confirm the presence of various functional groups in the BAP crystal. The nonlinear optical property of the grown crystal was studied using the Kurtz–Perry powder technique. UV–visible spectral studies were carried out to understand optical transparency and the type of band gap of the grown BAP crystal. (paper)
Gate-tunable gigantic changes in lattice parameters and optical properties in VO2
Nakano, Masaki; Okuyama, Daisuke; Shibuya, Keisuke; Ogawa, Naoki; Hatano, Takafumi; Kawasaki, Masashi; Arima, Taka-Hisa; Iwasa, Yoshihiro; Tokura, Yoshinori
2014-03-01
The field-effect transistor provides an electrical switching function of current flowing through a channel surface by external gate voltage (VG). We recently reported that an electric-double-layer transistor (EDLT) based on vanadium dioxide (VO2) enables electrical switching of the metal-insulator phase transition, where the low-temperature insulating state can be completely switched to the metallic state by application of VG. Here we demonstrate that VO2-EDLT enables electrical switching of lattice parameters and optical properties as well as electrical current. We performed in-situ x-ray diffraction and optical transmission spectroscopy measurements, and found that the c-axis length and the infrared transmittance of VO2 can be significantly modulated by more than 1% and 40%, respectively, by application of VG. We emphasize that these distinguished features originate from the electric-field induced bulk phase transition available with VO2-EDLT. This work was supported by the Japan Society for the Promotion of Science (JSPS) through its ``Funding Program for World-Leading Innovative R&D on Science and Technology (FIRST Program).''
A comparison of VRML and animation of rotation for teaching 3-dimensional crystal lattice structures
Sauls, Barbara Lynn
Chemistry students often have difficulty visualizing abstract concepts of molecules and atoms, which may lead to misconceptions. The three-dimensionality of these structures presents a challenge to educators. Typical methods of teaching include text with two-dimensional graphics and structural models. Improved methods to allow visualization of 3D structures may improve learning of these concepts. This research compared the use of Virtual Reality Modeling Language (VRML) and animation of rotation for teaching three-dimensional structures. VRML allows full control of objects by altering angle, size, rotation, and provides the ability to zoom into and through objects. Animations may only be stopped, restarted and replayed. A web-based lesson teaching basic concepts of crystals, which requires comprehension of their three-dimensional structure was given to 100 freshmen chemistry students. Students were stratified by gender then randomly to one of two lessons, which were identical except for the multimedia method used to show the lattices and unit cells. One method required exploration of the structures using VRML, the other provided animations of the same structures rotating. The students worked through an examination as the lesson progressed. A Welch t' test was used to compare differences between groups. No significant difference in mean achievement was found between the two methods, between genders, or within gender. There was no significant difference in mean total SAT in the animation and VRML group. Total time on task had no significant difference nor did enjoyment of the lesson. Students, however, spent 14% less time maneuvering VRML structures than viewing the animations of rotation. Neither method proved superior for presenting three-dimensional information. The students spent less time maneuvering the VRML structures with no difference in mean score so the use of VRML may be more efficient. The investigator noted some manipulation difficulties using VRML to
Investigation of the crystal lattice defects by means of the positrons annihilations
International Nuclear Information System (INIS)
Dryzek, J.
1994-01-01
In this report the positrons annihilation methods as a tool for the crystal defects studies is presented. The short description of the positron - crystal interactions and different positron capture models are discussed. 192 refs, 67 figs, 6 tabs
International Nuclear Information System (INIS)
Heys, D.W.; Stump, D.R.
1987-01-01
Variational calculations are described that use multi-parameter trial wave functions for the U(1) lattice gauge theory in two space dimensions, and for the XY model. The trial functions are constructed as the exponential of a linear combination of states from the strong-coupling basis of the model, with the coefficients treated as variational parameters. The expectation of the hamiltonian is computed by the Monte Carlo method, using a reweighting technique to evaluate expectation values in finite patches of the parameter space. The trial function for the U(1) gauge theory involves six variational parameters, and its weak-coupling behaviour is in reasonable agreement with theoretical expectations. (orig.)
Effect of gamma irradiation on microstrain and lattice parameter of Co3O4 loaded on Al2O3
International Nuclear Information System (INIS)
El-Shobaky, G.A.; El-Shabiny, A.M.; Ramadan, A.A.
1987-01-01
Cobaltic oxide, Co 3 O 4 loaded on an amorphous alumina sample and precalcined in air at 650 0 C was exposed to different doses of γ-irradiation ranging between 7 and 60 Mrad. The change in residual microstrain and lattice parameter due to the irradiation process were investigated by X-ray diffraction analyses. The results revealed that γ-irradiation brought about a progressive decrease in both microstrain and lattice parameter to an extent proportional to the dose employed falling to minimum values at a dose of 30 Mrad then increased slightly at doses above this limit. The observed decrease in lattice parameter was attributed to removal of the excess oxygen in Co 3 O 4 samples with subsequent decrease in the concentration of lattice defects (trivalent cobalt ions). The decrease in residual microstrain due to exposure to γ-rays was related to splitting of Co 3 O 4 crystallites. The splitting process resulted in remarkable increase in the catalytic activity (2-6 fold) of the irradiated solid samples. (author)
DEFF Research Database (Denmark)
Buschard, Karsten; Bracey, Austin W.; McElroy, Daniel L.
2016-01-01
Background. Sulfatide is known to chaperone insulin crystallization within the pancreatic beta cell, but it is not known if this results from sulfatide being integrated inside the crystal structure or by binding the surface of the crystal. With this study, we aimed to characterize the molecular m...
Martínez, Luis Javier; Huang, Ningfeng; Ma, Jing; Lin, Chenxi; Jaquay, Eric; Povinelli, Michelle L
2013-12-16
A new photonic crystal structure is generated by using a regular graphite lattice as the base and adding a slot in the center of each unit cell to enhance field confinement. The theoretical Q factor in an ideal structure is over 4 × 10(5). The structure was fabricated on a silicon-on-insulator wafer and optically characterized by transmission spectroscopy. The resonance wavelength and quality factor were measured as a function of slot height. The measured trends show good agreement with simulation.
Lucarini, Valerio
2009-01-01
We perturb the simple cubic (SC), body-centered cubic (BCC), and face-centered cubic (FCC) structures with a spatial Gaussian noise whose adimensional strength is controlled by the parameter α and analyze the statistical properties of the cells of the resulting Voronoi tessellations using an ensemble approach. We concentrate on topological properties of the cells, such as the number of faces, and on metric properties of the cells, such as the area, volume and the isoperimetric quotient. The topological properties of the Voronoi tessellations of the SC and FCC crystals are unstable with respect to the introduction of noise, because the corresponding polyhedra are geometrically degenerate, whereas the tessellation of the BCC crystal is topologically stable even against noise of small but finite intensity. Whereas the average volume of the cells is the intensity parameter of the system and does not depend on the noise, the average area of the cells has a rather interesting behavior with respect to noise intensity. For weak noise, the mean area of the Voronoi tessellations corresponding to perturbed BCC and FCC perturbed increases quadratically with the noise intensity. In the case of perturbed SCC crystals, there is an optimal amount of noise that minimizes the mean area of the cells. Already for a moderate amount of noise ( α>0.5), the statistical properties of the three perturbed tessellations are indistinguishable, and for intense noise ( α>2), results converge to those of the Poisson-Voronoi tessellation. Notably, 2-parameter gamma distributions constitute an excellent model for the empirical pdf of all considered topological and metric properties. By analyzing jointly the statistical properties of the area and of the volume of the cells, we discover that also the cells shape, measured by the isoperimetric quotient, fluctuates. The Voronoi tessellations of the BCC and of the FCC structures result to be local maxima for the isoperimetric quotient among space
Theoretical methods for determination of core parameters in uranium-plutonium lattices
International Nuclear Information System (INIS)
Pop-Jordanov, J.; Bosevski, T.; Matausek, M.; Stefanovic, D.; Strugar, P.
1972-01-01
The prediction of plutonium production in power reactors depends essentially on how the change of neutron energy spectra in a reactor cell during burn-up is determined. In the epithermal region, where the build-up of plutonium occurs, the slowing down effects are particularly important, whereas, on the other hand, the thermal neutron spectrum is strongly influenced by the low-lying plutonium resonances. For accurate analysis, multi-group numerical methods are required, which, applied to burn-up prediction, are extremely laborious and time consuming even for large computers. This paper contains a comprehensive review of the methods of core parameter determination in the uranium-plutonium lattices developed in Yugoslavia during the last few years. Faced with the problem of using small computers, the authors had to find new approaches combining physical evidence and mathematical elegance. The main feature of these approaches is the tendency to proceed with analytical treatment as far as possible and then to include suitable numerical improvements. With this philosophy, which is generally overlooked when using large computers, fast and reasonably accurate methods were developed. The methods include original means for adequate treatment of neutron spectra and cell geometry effects,especially suitable for U-Pu systems. In particular, procedures based on the energy dependent boundary conditions, the discrete energy representation, the improved collision probabilities and the Green function slowing down solutions were developed and applied. Results obtained with these methods are presented and compared with those of the experiments and those obtained with other methods. (author)
Theoretical methods for determination of core parameters in uranium-plutonium lattices
Energy Technology Data Exchange (ETDEWEB)
Pop-Jordanov, J.; Bosevski, T.; Matausek, M.; Stefanovic, D.; Strugar, P. [Institut za Nuklearne Nauke Boris Kidric, Belgrade (Yugoslavia)
1972-07-01
The prediction of plutonium production in power reactors depends essentially on how the change of neutron energy spectra in a reactor cell during burn-up is determined. In the epithermal region, where the build-up of plutonium occurs, the slowing down effects are particularly important, whereas, on the other hand, the thermal neutron spectrum is strongly influenced by the low-lying plutonium resonances. For accurate analysis, multi-group numerical methods are required, which, applied to burn-up prediction, are extremely laborious and time consuming even for large computers. This paper contains a comprehensive review of the methods of core parameter determination in the uranium-plutonium lattices developed in Yugoslavia during the last few years. Faced with the problem of using small computers, the authors had to find new approaches combining physical evidence and mathematical elegance. The main feature of these approaches is the tendency to proceed with analytical treatment as far as possible and then to include suitable numerical improvements. With this philosophy, which is generally overlooked when using large computers, fast and reasonably accurate methods were developed. The methods include original means for adequate treatment of neutron spectra and cell geometry effects,especially suitable for U-Pu systems. In particular, procedures based on the energy dependent boundary conditions, the discrete energy representation, the improved collision probabilities and the Green function slowing down solutions were developed and applied. Results obtained with these methods are presented and compared with those of the experiments and those obtained with other methods. (author)
Brik, Mikhail G; Suchocki, Andrzej; Kamińska, Agata
2014-05-19
A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE2O4, CdRE2S4, CdRE2Se4 (RE = rare earth elements) are predicted in the present Article. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities, and their certain combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present Article offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.
Energy Technology Data Exchange (ETDEWEB)
Souza, A.L.R.; Cassimiro, D.L.; Almeida, A.E.; Ribeiro, C.A.; Gremiao, M.P.D. [UNESP, Araraquara, SP (Brazil); Sarmento, V.H.V. [Universidade Federal de Sergipe (UFS), Itabaiana, SE (Brazil); Andreani, T.; Silva, A.M.; Souto, E.B. [Universidade de Tras-os-Montes e Alto Douro, Vila Real (Portugal)
2012-07-01
Full text: Praziquantel (PZQ) is the drug of choice for oral treatment of schistosomiasis and other fluke infections that affect humans. Its low oral bioavailability demands the development of innovative strategies to overcome the first pass metabolism. In this work, solid lipid nanoparticles loaded with PZQ (PZQ-SLN) were prepared by a modified oil-in-water microemulsion method selecting stearic acid as lipid phase after solubility screening studies. The mean particle size (Z-Ave) and zeta potential (ZP) were 500 nm and -34.0 mV, respectively. Morphology and shape of PZQ-SLN were analysed by scanning electron microscopy revealing the presence of spherical particles with smooth surface. Differential scanning calorimetry suggested that SLN comprised a less ordered arrangement of crystals and the drug was molecularly dispersed in the lipid matrix. No supercooled melts were detected. The entrapment efficiency (EE) and loading capacity of PZQ, determined by high performance liquid chromatography, were 99.0 and 17.5, respectively. Effective incorporation of PZQ into the particles was confirmed by small angle X-ray scattering revealing the presence of a lipid lamellar structure. Stability parameters of PZQ-SLN stored at room temperature (25 deg C) and at 4 deg C were checked by analysing Z-Ave, ZP and the EE for a period of 60 days Results showed a relatively long-term physical stability after storage at 4 deg C, without drug expulsion. (author)
International Nuclear Information System (INIS)
Souza, A.L.R.; Cassimiro, D.L.; Almeida, A.E.; Ribeiro, C.A.; Gremiao, M.P.D.; Sarmento, V.H.V.; Andreani, T.; Silva, A.M.; Souto, E.B.
2012-01-01
Full text: Praziquantel (PZQ) is the drug of choice for oral treatment of schistosomiasis and other fluke infections that affect humans. Its low oral bioavailability demands the development of innovative strategies to overcome the first pass metabolism. In this work, solid lipid nanoparticles loaded with PZQ (PZQ-SLN) were prepared by a modified oil-in-water microemulsion method selecting stearic acid as lipid phase after solubility screening studies. The mean particle size (Z-Ave) and zeta potential (ZP) were 500 nm and -34.0 mV, respectively. Morphology and shape of PZQ-SLN were analysed by scanning electron microscopy revealing the presence of spherical particles with smooth surface. Differential scanning calorimetry suggested that SLN comprised a less ordered arrangement of crystals and the drug was molecularly dispersed in the lipid matrix. No supercooled melts were detected. The entrapment efficiency (EE) and loading capacity of PZQ, determined by high performance liquid chromatography, were 99.0 and 17.5, respectively. Effective incorporation of PZQ into the particles was confirmed by small angle X-ray scattering revealing the presence of a lipid lamellar structure. Stability parameters of PZQ-SLN stored at room temperature (25 deg C) and at 4 deg C were checked by analysing Z-Ave, ZP and the EE for a period of 60 days Results showed a relatively long-term physical stability after storage at 4 deg C, without drug expulsion. (author)
Gorlov, A. D.
2015-07-01
The EPR spectra of Gd3+ in CaWO4 single crystals have been studied at temperatures T = 1.8, 4.2, and 114-300 K, and the temperature dependence of the parameters b {/n m } ( T) of the spin Hamiltonian has been found. The behavior of b {2/0}( T) has been analyzed. The spin-phonon and static lattice contributions b {2/0}( F) and b {2/0}( L) to b {2/0}( T) have been revealed. For this purpose, the variation of b {2/0}( L) has been calculated taking into account the thermal shifts of oxygen ions in CaWO4. Similar analysis has been carried out for CaWO4: Eu2+ based on the EPR data of other authors (Bronstein, Voterra and Harvey, Kiefte). It has been shown that at b {2/0}( F) > 0, the variation of b {2/0}( F) as a function of T for these impurity centers is described well by the Pfister model and a sign change of b {2/0}( T) for Eu2+ is determined by thermal expansion of the lattice.
Single crystal growth and characterization of kagomé-lattice shandites Co3Sn2-xInxS2
Kassem, Mohamed A.; Tabata, Yoshikazu; Waki, Takeshi; Nakamura, Hiroyuki
2015-09-01
Single crystals of the shandite-type half metallic ferromagnet Co3Sn2S2, and its In-substituted compounds, Co3Sn2-xInxS2 (0
On the effect of the lattice asymmetry parameter on the phase structure of SU(N) pure gauge theories
International Nuclear Information System (INIS)
Averchenkova, L.A.; Petrov, K.V.; Petrov, V.K.; Zinovjev, G.M.
1998-01-01
The role of the lattice asymmetry parameter ξ in the phase structure description of the SU(2) and SU(3) gluodynamics at finite temperature has been studied analytically in the SU(N)∼Z(N) approach. The properties of thermodynamic quantities have been investigated near the physical border. The effective action which includes the first non-trivial order from the space-like part allows estimates to be made of the phase structure not only close to the physical border but in the whole area of couplings. We find that thermodynamic quantities depend on ξ and this dependence may be strong enough, up to discontinuity over this parameter for some of them. The Hamiltonian formulation of the SU(2) gauge theory on the asymmetric lattice is presented. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Guo, Zhongnan; Zhang, Huanhuan; Han, Bingling; Yuan, Wenxia, E-mail: wxyuanwz@163.com
2015-02-15
Highlights: • A series sample of Fe{sub 1.02}Te{sub 0.85}Se{sub 0.15−x}S{sub x} has been synthesised. • The lattice parameters is basically unchanged with the S doping. • The superconductivity is clearly suppressed with the S substitution of Se. • The solid solubility region of the tetragonal phase in this system is discussed. - Abstract: A series of samples with the nominal compositions Fe{sub 1.02}Te{sub 0.85}Se{sub 0.15−x}S{sub x} (x = 0, 0.0375, 0.075, 0.1125 and 0.15) have been synthesized to study the influence of the S substitution of Se on the lattice parameters and superconducting properties. It has been found that the S substitution basically has no effect on the lattice parameters a and c of the tetragonal phase. However, T{sub c} of Fe{sub 1.02}(Te{sub 0.85}Se{sub 0.15−x}S{sub x}) superconductors clearly decreases with S doping.
Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.
2003-01-01
Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.
Calculation Of A Lattice Physics Parameter For SBWR Fuel Bundle Design
International Nuclear Information System (INIS)
Sardjono, Y.
1996-01-01
The maximum power peaking factor for Nuclear Power Plant SBWR type is 1.5. The precision for that calculation is related with the result of unit cell analysis each rod in the fuel bundles. This analysis consist of lattice eigenvalue, lattice average diffusion cross section as well as relative power peaking factor in the fuel rod for each fuel bundles. The calculation by using TGBLA computer code which is based on the transport and 168 group diffusion theory. From this calculation can be concluded that the maximum relative power peaking factor is 1.304 and lower than design limit
International Nuclear Information System (INIS)
Bolle, C.A.; Gammel, P.L.; Grier, D.G.; Murray, C.A.; Bishop, D.J.; Mitzi, D.B.; Kapitulnik, A.
1991-01-01
We report the observation of a novel flux-lattice structure, a commensurate array of flux-line chains. Our experiments consist of the magnetic decoration of the flux lattices in single crystals of Ba-Sr-Ca-Cu-O where the magnetic field is applied at an angle with respect to the conducting planes. For a narrow range of angles, the equilibrium structure is one with uniformly spaced chains with a higher line density of vortices than the background lattice. Our observations are in qualitative agreement with theories which suggest that, in strongly anisotropic materials the vortices develop an attractive interaction in tilted magnetic fields
Farley, Christopher; Burks, Geoffry; Siegert, Thomas; Juers, Douglas H
2014-08-01
In macromolecular cryocrystallography unit-cell parameters can have low reproducibility, limiting the effectiveness of combining data sets from multiple crystals and inhibiting the development of defined repeatable cooling protocols. Here, potential sources of unit-cell variation are investigated and crystal dehydration during loop-mounting is found to be an important factor. The amount of water lost by the unit cell depends on the crystal size, the loop size, the ambient relative humidity and the transfer distance to the cooling medium. To limit water loss during crystal mounting, a threefold strategy has been implemented. Firstly, crystal manipulations are performed in a humid environment similar to the humidity of the crystal-growth or soaking solution. Secondly, the looped crystal is transferred to a vial containing a small amount of the crystal soaking solution. Upon loop transfer, the vial is sealed, which allows transport of the crystal at its equilibrated humidity. Thirdly, the crystal loop is directly mounted from the vial into the cold gas stream. This strategy minimizes the exposure of the crystal to relatively low humidity ambient air, improves the reproducibility of low-temperature unit-cell parameters and offers some new approaches to crystal handling and cryoprotection.
Directory of Open Access Journals (Sweden)
C. S. Edmonds
2014-05-01
Full Text Available In high chromaticity circular accelerators, rapid decoherence of the betatron motion of a particle beam can make the measurement of lattice and bunch values, such as Courant-Snyder parameters and betatron amplitude, difficult. A method for reconstructing the momentum distribution of a beam from beam position measurements is presented. Further analysis of the same beam position monitor data allows estimates to be made of the Courant-Snyder parameters and the amplitude of coherent betatron oscillation of the beam. The methods are tested through application to data taken on the linear nonscaling fixed field alternating gradient accelerator, EMMA.
Measurements of spin-lattice relaxation time in mixed alkali halide crystals
International Nuclear Information System (INIS)
Tannus, A.
1983-01-01
Using magneto-optic techniques the ground state spin-lattice relaxation times (T1) of 'F' centers in mixed Alkali Halide cristals (KCl-KBr), was studied. A computer assisted system to optically measure short relaxation times (approx. = 1mS), was described. The technique is based on the measurement of the Magnetic Circular Dicroism (MCD) presented by F centers. The T1 magnetic field dependency at 2 K (up to 65 KGauss), was obtained as well as the MCD spectra for different relative concentration at the mixed matrices. The theory developed by Panepucci and Mollenauer for F centers spin-lattice relaxation in pure matrices was modified to explain the behaviour of T1 in mixed cristals. The Direct Process results (T approx. = 2.0 K) compared against that theory shows that the main relaxation mecanism, up to 25 KGauss, continues to be phonon modulation of the hiperfine iteraction between F electrons and surrounding nuclei. (Author) [pt
Banavoth, Murali; Yengel, Emre; Peng, Wei; Chen, Zhijie; Alias, Mohd Sharizal; Alarousu, Erkki; Ooi, Boon S.; Burlakov, Victor; Goriely, Alain; Eddaoudi, Mohamed; Bakr, Osman; Mohammed, Omar F.
2016-01-01
Hybrid organic-inorganic perovskite crystals have recently become one of the most important classes of photoactive materials in the solar cell and optoelectronic communities. Albeit improvements have focused on state-of-the-art technology including
Barashkov, M. V.; Komyak, A. I.; Shashkov, S. N.
2000-03-01
The IR spectra and polarized Raman spectra of crystals of hexahydrates of zinc potassium and ammonium sulfates have been obtained experimentally at 93 K and at room temperature. The frequencies and modes of normal vibrations of the octahedral complex [Zn(H2O)6]2+ have been calculated. The assignment of the observed lines of the internal and external vibrations of the crystal cell has been made by calculations and by factor-group analysis.
The spin-3/2 Ising model AFM/AFM two-layer lattice with crystal field
International Nuclear Information System (INIS)
Yigit, A.; Albayrak, E.
2010-01-01
The spin-3/2 Ising model is investigated for the case of antiferromagnetic (AFM/AFM) interactions on the two-layer Bethe lattice by using the exact recursion relations in a pairwise approach for given coordination numbers q=3, 4 and 6 when the layers are under the influences of equal external magnetic and equal crystal fields. The ground state (GS) phase diagrams are obtained on the different planes in detail and then the temperature dependent phase diagrams of the system are calculated accordingly. It is observed that the system presents both second- and first-order phase transitions for all q, therefore, tricritical points. It was also found that the system exhibits double-critical end points and isolated points. The model also presents two Neel temperatures, TN, and the existence of which leads to the reentrant behavior.
Engineering the near-field imaging of a rectangular-lattice photonic-crystal slab in the second band
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
Imaging properties of a two-dimensional rectangular-lattice photonic crystal (PC) slab consisting of air holes immersed in a dielectric are studied in this work. The field patterns of electromagnetic waves radiated from a point source through the PC slab are calculated with the finite-difference time-domain method. Comparing the field patterns with the corresponding equifrequency-surface contours simulated by the plane-wave expansion method, we find that an excellent-quality near-field image may be formed through the PC slab by the mechanisms of the simultaneous action of the self-collimation effect and the negative-refraction effect. Near-field imaging may be obtained within two different frequency regions in two vertical directions of the PC slab.
Schomaker, Verner; Lingafelter, E. C.
1985-01-01
Discusses characteristics of crystal systems, comparing (in table format) crystal systems with lattice types, number of restrictions, nature of the restrictions, and other lattices that can accidently show the same metrical symmetry. (JN)
Khundjua, A. G.; Ptitsin, A. G.; Brovkina, E. A.
2018-01-01
The internal structure of experimentally observed self-accommodation complexes of martensite crystals, which is determined by the system of twinning planes, is studied in this work. The direct correlation of the construction type of the complexes with the subgroups of the austenite lattice symmetry group is shown.
Analysis of the crystal lattice instability for cage–cluster systems using the superatom model
Energy Technology Data Exchange (ETDEWEB)
Serebrennikov, D. A., E-mail: dserebrennikov@innopark.kantiana.ru, E-mail: dimafania@mail.ru; Clementyev, E. S. [I. Kant Baltic Federal University, “Functional Nanomaterials” Scientific–Educational Center (Russian Federation); Alekseev, P. A. [“Kurchatov Institute” National Research Center (Russian Federation)
2016-09-15
We have investigated the lattice dynamics for a number of rare-earth hexaborides based on the superatom model within which the boron octahedron is substituted by one superatom with a mass equal to the mass of six boron atoms. Phenomenological models have been constructed for the acoustic and lowenergy optical phonon modes in RB{sub 6} (R = La, Gd, Tb, Dy) compounds. Using DyB{sub 6} as an example, we have studied the anomalous softening of longitudinal acoustic phonons in several crystallographic directions, an effect that is also typical of GdB{sub 6} and TbB{sub 6}. The softening of the acoustic branches is shown to be achieved through the introduction of negative interatomic force constants between rare-earth ions. We discuss the structural instability of hexaborides based on 4f elements, the role of valence instability in the lattice dynamics, and the influence of the number of f electrons on the degree of softening of phonon modes.
Lattice and Molecular Vibrations in Single Crystal I2 at 77 K by Inelastic Neutron Scattering
DEFF Research Database (Denmark)
Smith, H. G.; Nielsen, Mourits; Clark, C. B.
1975-01-01
Phonon dispersion curves of single crystal iodine at 77 K have been measured by one-phonon coherent inelastic neutron scattering techniques. The data are analysed in terms of two Buckingham-six intermolecular potentials; one to represent the shortest intermolecular interaction (3.5 Å) and the other...
Crystal lattice dependency of the free radicals found in irradiated glycine
Bie, M.J.A. de; Braams, R.
1969-01-01
The EPR spectra, and hence the stable free radicals, are different for the - or γ-irradiated α-, β- and γ-crystal forms of polycrystalline glycone. Therefore comparisons of the trideutero-glycine EPR spectrum with the EPR spectra of non-deuterated glycine are open to question
The cone phase of liquid crystals: Triangular lattice of double-tilt ...
Indian Academy of Sciences (India)
(figure 3) and analyse the mechanism which stabilizes it. Liquid crystals are soft ... There is no change in the smectic layer spacing along .... with the case of blue phases of cubic symmetry where the pitch of the helix provides a natural length ...
Luealamai, Sutha; Panijpan, Bhinyo
2012-01-01
The authors have developed a computer-based learning module on the unit cell of various types of crystal. The module has two components: the virtual unit cell (VUC) part and the subsequent unit cell hunter part. The VUC is a virtual reality simulation for students to actively arrive at the unit cell from exploring, from a broad view, the crystal…
A 2D Rods-in-Air Square-Lattice Photonic Crystal Optical Switch
2009-03-01
4] Tao Chu, Hirohito Yamada, Satomi Ishida, Yasuhiko Arakawa, Thermooptic switch based on photonic-crystal line-defect waveguides, IEEE Photon...Ishida, Yasuhiko Arakawa, Hiroyuki Fujita, Hiroshi Toshiyoshi, Design and fabrication on MEMS optical mod- ulators integrated with Phc waveguide, in
Jiang, Guangming; Li, Junxi; Nie, Yunliang; Zhang, Sen; Dong, Fan; Guan, Baohong; Lv, Xiaoshu
2016-07-19
This work report a facile approach to efficiently separate surfactant-stabilized water (droplet diameter of around 2.0 μm) from water-in-oil emulsion via converting liquid water into solid crystal water followed by removal with centrifugation. The liquid-solid conversion is achieved through the solid-to-solid phase transition of calcium sulfate hemihydrate (CaSO4. 0.5H2O, HH) to dihydrate (CaSO4·2H2O, DH), which could immobilize the water into crystal lattice of DH. For emulsion of 10 mg mL(-1) water, the immobilization-separation process using polycrystalline HH nanoellipsoids could remove 95.87 wt % water at room temperature. The separation efficiency can be further improved to 99.85 wt % by optimizing the HH dosage, temperature, HH size and crystalline structure. Property examination of the recycled oil confirms that our method has neglectable side-effect on oil quality. The byproduct DH was recycled to alpha-HH (a valuable cemetitious material widely used in construction and binding field), which minimizes the risk of secondary pollution and promotes the practicality of our method. With the high separation efficiency, the "green" feature and the recyclability of DH byproduct, the HH-based immobilization-separation approach is highly promising in purifying oil with undesired water contamination.
International Nuclear Information System (INIS)
Cembali, F.; Mazzone, A.M.; Servidori, M.; Gabilli, E.; Lotti, R.
1985-01-01
Double crystal X-ray diffractometry is applied to the characterization of damage in silicon samples, irradiated with 60 keV self-ions for doses ranging from 5 x 10 12 cm -2 to the threshold for amorphisation. The samples were also electron beam annealed in such a condition as to give rise to a temperature of 800 0 C. The in-depth strain and atomic disorder distributions, due to the implantation defects, were determined for the specimens before and after high temperature annealing. This was possible by application of the dynamical theory of X-ray diffraction from imperfect crystals and by taking into account the diffuse (thermal, Compton) scattering accompanying Bragg diffraction intensity measurements. Transmission electron microscopy observations, in conventional (planar) and cross-section mode, were also performed. The results of these analyses were compared with a complex simulation method, designed to account for the physical origin of the disorder. The method consists of a Monte Carlo simulation of the damage growth during implantation and of the defect annealing and clustering in a warm lattice. The evolution of disorder is examined either in the phase of spontaneous annealing subsequent to the implantation or during the externally induced annealing. Theory and experiments led to a close characterization of damage in terms of cluster size, type and concentration, both before and after annealing. (author)
Landa, Michal; Novák, Václav; Sedlák, Petr; Sittner, Petr
2004-04-01
Measurements of elastic constants of the austenite phase when approaching the phase transformation either upon cooling or stressing is of the crucial interest for the shape memory alloy field. Acoustic properties (wave velocity and also attenuation changes) of the Cu-Al-Ni single crystal were investigated in situ during stress-induced martensitic transformation at constant (room) temperature. The parent austenite cubic lattice of the Cu-Al-Ni exhibits very high elastic anisotropy (anisotropy factor A approximately 12). The measurements were made using nine combinations of (i) applied uniaxial compression in a given crystal direction, (ii) the wave propagation and (iii) polarization vectors. The chosen configurations are sufficient for evaluation of all independent third order elastic constants (TOEC). The longitudinal modes were also measured by the immersion technique, using the transducer pair in a water tank installed on the testing machine. The device works as "a ultrasonic extensometer" measuring a transverse strain of the specimen. The dependencies of both natural and initial wave velocities on the applied stress may be evaluated. Three elastic constants of the stress-induced martensite were determined. The elastic properties were found to vary with the increasing stress above the Ms transformation temperature, which is interpreted as a precursor for the martensitic transformation. The onset of the transformation was additionally identified from the acoustic emission measurement.
Ion channeling study of lattice distortions in chromium-doped SrTiO3 crystals
Czech Academy of Sciences Publication Activity Database
Lavrentiev, Vasyl; Vacík, Jiří; Dejneka, Alexandr; Trepakov, Vladimír; Jastrabík, Lubomír
2013-01-01
Roč. 55, č. 7 (2013), s. 1431-1437 ISSN 1063-7834 R&D Projects: GA ČR(CZ) GAP107/11/1856; GA ČR(CZ) GBP108/12/G108; GA ČR GAP108/12/1941 Grant - others:GA MŠk(CZ) ED2.1.00/03.0058 Program:ED Institutional support: RVO:68378271 ; RVO:61389005 Keywords : ion channeling * lattice distortions * SrTiO3 Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders; BM - Solid Matter Physics ; Magnetism (FZU-D) Impact factor: 0.782, year: 2013 http://link.springer.com/article/10.1134%2FS1063783413070202
Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice
Energy Technology Data Exchange (ETDEWEB)
Wu, Liang-Yu; Chen, Lien-Wen, E-mail: chenlw@mail.ncku.edu.t [Department of Mechanical Engineering, National Cheng Kung University, Tainan 70101, Taiwan (China)
2011-02-02
This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the {Gamma}-X and {Gamma}-X' directions are also presented. The calculated results are compared with the experimental results.
Energy Technology Data Exchange (ETDEWEB)
Amaya, Masaki, E-mail: amaya.masaki@jaea.go.j [Fuel Safety Research Group, Nuclear Safety Research Center, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Nakamura, Jinichi; Fuketa, Toyoshi [Fuel Safety Research Group, Nuclear Safety Research Center, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Kosaka, Yuji [Nuclear Development Corporation, 622-12, Funaishikawa, Tokai-mura, Naka-gun, Ibaraki 319-1111 (Japan)
2010-01-01
Two kinds of disk-shaped UO{sub 2} samples (4 mm in diameter and 1 mm in thickness) were irradiated in a test reactor up to about 60 and 130 GWd/t, respectively. The microstructures of the samples were investigated by means of optical microscopy, scanning electron microscopy/ electron probe micro-analysis (SEM/EPMA) and micro-X-ray diffractometry. The measured lattice parameters tended to be considerably smaller than the reported values, and the typical cauliflower structure which is often observed in high burnup fuel pellet is hardly seen in these samples. Thermal diffusivities of the samples were also measured by using a laser flash method, and their thermal conductivities were evaluated by multiplying the heat capacity of unirradiated UO{sub 2} and sample densities. While the thermal conductivities of sample 2 showed recovery after being annealed at 1500 K, those of sample 4 were not clearly observed even after being annealed at 1500 K. These trends suggest that the amount of accumulated irradiation-induced defects depends on the irradiation condition of each sample. From the comparison of the changes in the lattice parameter and strain energy density before and after the thermal diffusivity measurements, it is likely that the thermal conductivity recovery in the temperature region from 1200 to 1500 K is related to the migration of dislocation.
Czech Academy of Sciences Publication Activity Database
Dietz, B.; Iachello, F.; Macek, Michal
2017-01-01
Roč. 7, č. 8 (2017), č. článku 246. ISSN 2073-4352 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : algebraic models * graphene-like materials * striped structures * photonic crystals Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.566, year: 2016
Multi-vortex crystal lattices in Bose-Einstein condensates with a rotating trap.
Xie, Shuangquan; Kevrekidis, Panayotis G; Kolokolnikov, Theodore
2018-05-01
We consider vortex dynamics in the context of Bose-Einstein condensates (BECs) with a rotating trap, with or without anisotropy. Starting with the Gross-Pitaevskii (GP) partial differential equation (PDE), we derive a novel reduced system of ordinary differential equations (ODEs) that describes stable configurations of multiple co-rotating vortices (vortex crystals). This description is found to be quite accurate quantitatively especially in the case of multiple vortices. In the limit of many vortices, BECs are known to form vortex crystal structures, whereby vortices tend to arrange themselves in a hexagonal-like spatial configuration. Using our asymptotic reduction, we derive the effective vortex crystal density and its radius. We also obtain an asymptotic estimate for the maximum number of vortices as a function of rotation rate. We extend considerations to the anisotropic trap case, confirming that a pair of vortices lying on the long (short) axis is linearly stable (unstable), corroborating the ODE reduction results with full PDE simulations. We then further investigate the many-vortex limit in the case of strong anisotropic potential. In this limit, the vortices tend to align themselves along the long axis, and we compute the effective one-dimensional vortex density, as well as the maximum admissible number of vortices. Detailed numerical simulations of the GP equation are used to confirm our analytical predictions.
Banavoth, Murali
2016-12-14
Hybrid organic-inorganic perovskite crystals have recently become one of the most important classes of photoactive materials in the solar cell and optoelectronic communities. Albeit improvements have focused on state-of-the-art technology including various fabrication methods, device architectures, and surface passivation, progress is yet to be made in understanding the actual operational temperature on the electronic properties and the device performances. Therefore, the substantial effect of temperature on the optoelectronic properties, charge separation, charge recombination dynamics, and photoconversion efficiency are explored. The results clearly demonstrated a significant enhancement in the carrier mobility, photocurrent, charge carrier lifetime, and solar cell performance in the 60 ± 5 °C temperature range. In this temperature range, perovskite crystal exhibits a highly symmetrical relaxed cubic structure with well-aligned domains that are perpendicular to a principal axis, thereby remarkably improving the device operation. This finding provides a new key variable component and paves the way toward using perovskite crystals in highly efficient photovoltaic cells.
Theoretical explanation of EPR parameters for Cu2+ ion in TiO2 crystal
International Nuclear Information System (INIS)
Dong, H.N.; Wu, S.Y.; Li, P.
2004-01-01
The EPR parameters anisotropic g-factors g x , g y and g z for Cu 2+ ion and hyperfine structure constants A x , A y and A z for 63 Cu 2+ and 65 Cu 2+ isotopes in rutile (TiO 2 ) crystal are calculated by the method of diagonalizing the full Hamiltonian matrix. The crystal-field parameters contact with the crystal structure by the aid of the superposition model. The calculated results are in reasonable agreement with the observed values. The results are discussed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Energy Technology Data Exchange (ETDEWEB)
Maurya, A.; Thamizhavel, A.; Dhar, S.K. [Department of Condensed Matter Physics & Materials Science, Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai 400 005 (India); Provino, A.; Pani, M.; Costa, G.A. [Department of Chemistry, University of Genova, Via Dodecaneso 31, 16146 Genova (Italy); Institute SPIN-CNR, Corso Perrone 24, 16152 Genova (Italy)
2017-03-15
Single crystals of the new compound CeCu{sub 0.18}Al{sub 0.24}Si{sub 1.58} have been grown by high-temperature solution growth method using a eutectic Al-Si mixture as flux. This compound is derived from the binary CeSi{sub 2} (tetragonal α-ThSi{sub 2}-type, Pearson symbol tI12, space group I4{sub 1}/amd) obtained by partial substitution of Si by Cu and Al atoms but showing full occupation of the Si crystal site (8e). While CeSi{sub 2} is a well-known valence-fluctuating paramagnetic compound, the CeCu{sub 0.18}Al{sub 0.24}Si{sub 1.58} phase orders ferromagnetically at T{sub C}=9.3 K. At low temperatures the easy-axis of magnetization is along the a-axis, which re-orients itself along the c-axis above 30 K. The presence of hysteresis in the magnetization curve, negative temperature coefficient of resistivity at high temperatures, reduced jump in the heat capacity and a relatively lower entropy released up to the ordering temperature, and enhanced Sommerfeld coefficient (≈100 mJ/mol K{sup 2}) show that CeCu{sub 0.18}Al{sub 0.24}Si{sub 1.58} is a Kondo lattice ferromagnetic, moderate heavy fermion compound. Analysis of the high temperature heat capacity data in the paramagnetic region lets us infer that the crystal electric field split doublet levels are located at 178 and 357 K, respectively, and Kondo temperature (8.4 K) is of the order of T{sub C} in CeCu{sub 0.18}Al{sub 0.24}Si{sub 1.58}.
Liu, Y.; Crespillo, M. L.; Huang, Q.; Wang, T. J.; Liu, P.; Wang, X. L.
2017-02-01
As one of the representative ABO3 perovskite-structured oxides, lanthanum aluminate (LaAlO3) crystal has emerged as one of the most valuable functional-materials, and has attracted plenty of fundamental research and promising applications in recent years. Electronic, magnetic, optical and other properties of LaAlO3 strongly depend on its crystal structure, which could be strongly modified owing to the nuclear or electronic energy loss deposited in an ion irradiation environment and, therefore, significantly affecting the performance of LaAlO3-based devices. In this work, utilizing swift (tens of MeV) Si-ion irradiation, the damage behavior of LaAlO3 crystal induced by nuclear or electronic energy loss has been studied in detail utilizing complementary characterization techniques. Differing from other perovskite-structured crystals in which the electronic energy loss could lead to the formation of an amorphous region based on the thermal spike mechanism, in this case, intense electronic energy loss in LaAlO3 will not induce any obvious structural damage. The effects of ion irradiation on the mechanical properties, including hardness increase and elastic modulus decrease, have been confirmed. On the other hand, considering the potential applications of LaAlO3 in the field of integrated optoelectronics, the optical-waveguide properties of the irradiation region have been studied. The significant correspondence (symmetrical inversion) between the iWKB-reconstructed refractive-index profile and SRIM-simulated dpa profile further proves the effects (irradiation-damage production and refractive-index decrease) of nuclear energy loss during the swift-ion penetration process in LaAlO3 crystal. In the case of the rather-thick damage layer produced by swift-ion irradiation, obtaining a damage profile will be constrained owing to the analysis-depth limitation of the characterization techniques (RBS/channeling), and our analysis process (optical guided-mode measurement and
International Nuclear Information System (INIS)
Liu, Y; Wang, T J; Liu, P; Wang, X L; Crespillo, M L; Huang, Q
2017-01-01
As one of the representative ABO 3 perovskite-structured oxides, lanthanum aluminate (LaAlO 3 ) crystal has emerged as one of the most valuable functional-materials, and has attracted plenty of fundamental research and promising applications in recent years. Electronic, magnetic, optical and other properties of LaAlO 3 strongly depend on its crystal structure, which could be strongly modified owing to the nuclear or electronic energy loss deposited in an ion irradiation environment and, therefore, significantly affecting the performance of LaAlO 3 -based devices. In this work, utilizing swift (tens of MeV) Si-ion irradiation, the damage behavior of LaAlO 3 crystal induced by nuclear or electronic energy loss has been studied in detail utilizing complementary characterization techniques. Differing from other perovskite-structured crystals in which the electronic energy loss could lead to the formation of an amorphous region based on the thermal spike mechanism, in this case, intense electronic energy loss in LaAlO 3 will not induce any obvious structural damage. The effects of ion irradiation on the mechanical properties, including hardness increase and elastic modulus decrease, have been confirmed. On the other hand, considering the potential applications of LaAlO 3 in the field of integrated optoelectronics, the optical-waveguide properties of the irradiation region have been studied. The significant correspondence (symmetrical inversion) between the iWKB-reconstructed refractive-index profile and SRIM-simulated dpa profile further proves the effects (irradiation-damage production and refractive-index decrease) of nuclear energy loss during the swift-ion penetration process in LaAlO 3 crystal. In the case of the rather-thick damage layer produced by swift-ion irradiation, obtaining a damage profile will be constrained owing to the analysis-depth limitation of the characterization techniques (RBS/channeling), and our analysis process (optical guided
Phases, lattice parameters and thermal expansion of HoNi5-xAlx, 3≥x≥0
International Nuclear Information System (INIS)
Grzeta, B.; Sorgic, B.; Blazina, Z.
1998-01-01
The phases, lattice parameters and linear coefficient of thermal expansion were determined by X-ray powder diffraction between room temperature and 873 K for the system HoNi 5-x Al x (3 ≥ x ≥ 0). Alloys were hexagonal, in the space group P6/mmm; for 2 ≥ x ≥ 0 they were isostructural with CaCu 5 , and for 3 ≥ x ≥ 2 they were isostructural with YCo 3 Ga 2 . In both cases, the unit-cell parameters a and c increased as the Al content increased. The linear thermal expansion coefficient was composition dependent. Each of the investigated alloys exhibited an anisotropy in thermal expansion, the linear expansion coefficient along the a axis being larger than along the c axis. (orig.)
Electric conductivity and lattice disorder of PbMoO4 crystals
International Nuclear Information System (INIS)
Bollmann, W.
1980-01-01
From differential thermal analysis (DTA), thermal etching, perfectly reversable redox treatments and electric conductivity it is concluded that the Pb/Mo ratio of the PbMoO 4 crystals is always 1 and that phase transitions do not occur. Pb 3+ ions detectable by an absorption band at 435 nm cause a p-conductivity due to the reaction Pb 3+ reversible Pb ++ + e + . At elevated temperatures the p-conductivity increases with increasing oxygen partial pressure of the surrouding atmosphere. The influence of foreign ions on the concentration of ionic and electronic defects in PbMoO 4 , CaMoO 4 , PbO, and PbTiO 3 can be explained by an anti-Frenkel disorder of the oxygen ion sublattice. For PbMoO 4 crystals the mobility O -- ion vacancies and the free formation enthalpy of anti-Frenkel defects are found to be vsub(v) = 9160/T exp (-1.15 eV/kT) cm 2 K/Vs and gsub(AF) = 3.6 kT - 2.2 eV, respectively. (author)
Perlovich, German L; Volkova, Tatyana V; Bauer-Brandl, Annette
2006-10-01
Temperature dependencies of saturated vapor pressure for the monoclinic modification of paracetamol (acetaminophen), acetanilide, and phenacetin (acetophenetidin) were measured and thermodynamic functions of sublimation calculated (paracetamol: DeltaGsub298=60.0 kJ/mol; DeltaHsub298=117.9+/-0.7 kJ/mol; DeltaSsub298=190+/-2 J/mol.K; acetanilide: DeltaGsub298=40.5 kJ/mol; DeltaHsub298=99.8+/-0.8 kJ/mol; DeltaSsub298=197+/-2 J/mol.K; phenacetin: DeltaGsub298=52.3 kJ/mol; DeltaHsub298=121.8+/-0.7 kJ/mol; DeltaSsub298=226+/-2 J/mol.K). Analysis of packing energies based on geometry optimization of molecules in the crystal lattices using diffraction data and the program Dmol3 was carried out. Parameters analyzed were: (a) energetic contribution of van der Waals forces and hydrogen bonding to the total packing energy; (b) contributions of fragments of the molecules to the packing energy. The fraction of hydrogen bond energy in the packing energy increases as: phenacetin (17.5%)acetanilide (20.4%)acetanilide and phenacetin, entropy driven. Copyright (c) 2006 Wiley-Liss, Inc. and the American Pharmacists Association
Ion beam focusing by the atomic chains of a crystal lattice
International Nuclear Information System (INIS)
Shulga, V.I.
1975-01-01
A study is made of the focusing of a parallel ion beam by a pair of close packed atomic chains of a crystal. The focal length of this system has been calculated to the approximation of continuous potential of chain in the general form and also for a number of specific potentials of ion-atom interactions. Ar ion beam focusing by a Cu chain pair is discusssed in detail. For this case, the focal length has been calculated as a function of ion energy using the method of computer simulation of ion trajectories in the chain field. The calculations were made on the basis of the Born-Mayer potential with various constants. A pronounced dependence of focal length on the constant in this potential has been found. (author)
Falin, M L; Latypov, V A; Leushin, A M
2003-01-01
SrF sub 2 and BaF sub 2 crystals, doped with the Yb sup 3 sup + ions, have been investigated by electron paramagnetic resonance and optical spectroscopy. As-grown crystals of SrF sub 2 and BaF sub 2 show the two paramagnetic centres for the cubic (T sub c) and trigonal (T sub 4) symmetries of the Yb sup 3 sup + ions. Empirical diagrams of the energy levels were established and the potentials of the crystal field were determined. Information was obtained on the SrF sub 2 and BaF sub 2 phonon spectra from the electron-vibrational structure of the optical spectra. The crystal field parameters were used to analyse the crystal lattice distortions in the vicinity of the impurity ion and the F sup - ion compensating for the excess positive charge in T sub 4. Within the frames of a superposition model, it is shown that three F sup - ions from the nearest surrounding cube, located symmetrically with respect to the C sub 3 axis from the side of the ion-compensator, approach the impurity ion and cling to the axis of the...
Design parameters of transmission curved crystal spectrometer for hard X-ray diagnoses
International Nuclear Information System (INIS)
Qian Feng; Cao Leifeng; Zhou Weimin; Zhao Zongqing; Gu Yuqiu; Yan Yonghong; Wei Lai; Xiao Shali
2013-01-01
The high resolving measurement of hard X-ray spectra generated in laser-produced plasma is usually performed using a cylindrically curved crystal spectrometer. In this paper, theoretical analysis and numerical simulation are performed to investigate the dependence of the energy range and resolving power on various design parameters, including crystal bending radius, source to crystal standoff distance, source size, location of the detector, etc. The investigation provides a means to design and develop cylindrically transmission curved crystal spectrometer which is used in hard X-ray diagnostics. The results show that crystal bending radius has a great influence on energy range of spectra and resolving power, and the separation between the spectral lines increases with the distance behind the focal circle faster than the line width, resulting in increased resolving power with distance. (authors)
Morphology and parameters of crystallization the blend PE/Epoxy/PE-co-PEG
International Nuclear Information System (INIS)
Becker, Daniela; Coelho, Luiz Antonio Ferreira; Nack, Fernanda; Silva, Bruna Louise
2014-01-01
This study aims to evaluate the morphology and crystallization parameters of high density polyethylene (HDPE) with different concentrations of epoxy (DGEBA / OTBG), and the compatibility of this system was used and the copolymer polyethylene-block-poly (ethylene glycol) (PEG-co-PE). The blends were obtained by mechanical mixing on a torque rheometer (Haake). Determined the crystallization parameters of the test matrix differential scanning calorimetry (DSC) and by X-ray diffraction (XRD). The morphology of the system was analyzed by transmission electron microscopy (TEM). It was observed by XRD analysis that the addition of compatibilizer and epoxy resins do not interfere with the crystal structure of HDPE, indicating that the increase in crystallinity associated with the crystallization kinetics. It was observed that the compatibilizing helped the adhesion, reducing the size of the dispersed phase becomes a more stable morphology and obtaining a distribution of the dispersed epoxy phase. (author)
Directory of Open Access Journals (Sweden)
Jianfu Zhang
2015-09-01
Full Text Available Potassium dihydrogen phosphate is an important optical crystal. However, high-precision processing of large potassium dihydrogen phosphate crystal workpieces is difficult. In this article, surface roughness and subsurface damage characteristics of a (001 potassium dihydrogen phosphate crystal surface produced by traditional and rotary ultrasonic machining are studied. The influence of process parameters, including spindle speed, feed speed, type and size of sintered diamond wheel, ultrasonic power, and selection of cutting fluid on potassium dihydrogen phosphate crystal surface integrity, was analyzed. The surface integrity, especially the subsurface damage depth, was affected significantly by the ultrasonic power. Metal-sintered diamond tools with high granularity were most suitable for machining potassium dihydrogen phosphate crystal. Cutting fluid played a key role in potassium dihydrogen phosphate crystal machining. A more precise surface can be obtained in machining with a higher spindle speed, lower feed speed, and using kerosene as cutting fluid. Based on the provided optimized process parameters for machining potassium dihydrogen phosphate crystal, a processed surface quality with Ra value of 33 nm and subsurface damage depth value of 6.38 μm was achieved.
Sitnikova, V. E.; Dunaev, A. A.; Mamalimov, R. I.; Pakhomov, P. M.; Khizhnyak, S. D.; Chmel, A. E.
2017-07-01
The Fourier IR reflection spectra of ZnSe ceramics prepared by hot pressing (HP), physical vapor deposition (PVD), and PVD combined with hot isostatic pressing (HIP) are presented. The optical constants of polished and dry-ground specimens were used for comparison. The grinding treatment simulated the erosion of the outer surface of optical elements made of zinc selenide under the influence of solid dust particles and deposits. In the polished specimens residual stresses showed up in the IR reflection spectra of the ZnSePVD and ZnSeHIP ceramics, which had well-defined orientation of grains, but were not present in the spectra of the ZnSeHIP ceramics as a result of mutual compensation of the stresses in the randomly oriented grains of the material. The stresses, which appeared as a shift of the absorption bands calculated by the Kramers-Kronig method, increased significantly after abrasive treatment of the specimens. For all the treated ceramics the intensity of the absorption bands resulting from the anharmonicity of the vibrations in the distorted crystal lattice increased by several times. The last effect also depends on the production prehistory of the ceramics.
Sancho-García, J. C.; Aragó, J.; Ortí, E.; Olivier, Y.
2013-05-01
The non-covalent interactions in organic molecules are known to drive their self-assembly to form molecular crystals. We compare, in the case of anthracene and against experimental (electronic-only) sublimation energy, how modern quantum-chemical methods are able to calculate this cohesive energy taking into account all the interactions between occurring dimers in both first-and second-shells. These include both O(N6)- and O(N5)-scaling methods, Local Pair Natural Orbital-parameterized Coupled-Cluster Single and Double, and Spin-Component-Scaled-Møller-Plesset perturbation theory at second-order, respectively, as well as the most modern family of conceived density functionals: double-hybrid expressions in several variants (B2-PLYP, mPW2-PLYP, PWPB95) with customized dispersion corrections (-D3 and -NL). All-in-all, it is shown that these methods behave very accurately producing errors in the 1-2 kJ/mol range with respect to the experimental value taken into account the experimental uncertainty. These methods are thus confirmed as excellent tools for studying all kinds of interactions in chemical systems.
Lattice dynamics of K{sub x}RhO{sub 2} single crystals
Energy Technology Data Exchange (ETDEWEB)
Zhang, Bin-Bin; Dong, Song-Tao; Lv, Yangyang; Yao, Shuhua, E-mail: shyao@nju.edu.cn; Zhang, Shan-Tao; Gu, Zheng-Bin; Zhou, Jian, E-mail: zhoujian@nju.edu.cn; Chen, Yan-Feng [National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering, Nanjing University, Nanjing 210093 (China); Zhang, NaNa [College of Chemistry & Chemical and Environmental Engineering, Weifang University, Weifang, 261061 (China); Chen, Y. B. [National Laboratory of Solid State Microstructure and Department of Physics, Nanjing University, Nanjing 210093 (China); Guedes, Ilde [Departamento de Física, Universidade Federal do Ceará, Campus do Pici, CP 6030, Fortaleza CE 60455-760 (Brazil); Yu, Dehong [Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234 (Australia)
2015-08-15
A series of crystals K{sub x}RhO{sub 2} (x = 0.72, 0.63, 0.55, 0.39, and 0.24) have been synthesized and their vibrational properties have been studied by first principles calculations, Raman spectroscopy, and inelastic neutron scattering. The measured vibrational spectra of K{sub x}RhO{sub 2} for x = 0.72 and 0.63 are consistent with the theoretical prediction for the stoichiometric KRhO{sub 2}. For samples with x = 0.55, 0.39 and 0.24, extra vibrational modes have been observed and they are believed to be due to the symmetry reduction and the loss of translational symmetry induced by K disorder. The good agreement was found for the phonon density of states among the Raman spectroscopic observations, inelastic neutron scattering and the first principles calculations, as an evidence for the generation of structure disorder by K deficiency.
Zhao, Jiangtao; Liu, Mei; Fang, Li; Jiang, Shenlong; Zhou, Jingtian; Ding, Huaiyi; Huang, Hongwen; Wen, Wen; Luo, Zhenlin; Zhang, Qun; Wang, Xiaoping; Gao, Chen
2017-07-06
Understanding the big discrepancy in the photoluminesence quantum yields (PLQYs) of nanoscale colloidal materials with varied morphologies is of great significance to its property optimization and functional application. Using different shaped CsPbBr 3 nanocrystals with the same fabrication processes as model, quantitative synchrotron radiation X-ray diffraction analysis reveals the increasing trend in lattice strain values of the nanocrystals: nanocube, nanoplate, nanowire. Furthermore, transient spectroscopic measurements reveal the same trend in the defect quantities of these nanocrystals. These experimental results unambiguously point out that large lattice strain existing in CsPbBr 3 nanoparticles induces more crystal defects and thus decreases the PLQY, implying that lattice strain is a key factor other than the surface defect to dominate the PLQY of colloidal photoluminesence materials.
Dynamics of Spontaneous Emission Controlled by Local Density of States in Photonic Crystals
DEFF Research Database (Denmark)
Lodahl, Peter; Nikolaev, Ivan S.; van Driel, A. Floris
2006-01-01
We have measured time-resolved spontaneous emission from quantum dots in 3D photonic crystals. Due to the spatially dependent local density of states, the distribution of decay rates varies strongly with the photonic crystal lattice parameter.......We have measured time-resolved spontaneous emission from quantum dots in 3D photonic crystals. Due to the spatially dependent local density of states, the distribution of decay rates varies strongly with the photonic crystal lattice parameter....
Tehler, Ulrika; Fagerberg, Jonas H; Svensson, Richard; Larhed, Mats; Artursson, Per; Bergström, Christel A S
2013-03-28
Esterification was used to simultaneously increase solubility and permeability of ciprofloxacin, a biopharmaceutics classification system (BCS) class 4 drug (low solubility/low permeability) with solid-state limited solubility. Molecular flexibility was increased to disturb the crystal lattice, lower the melting point, and thereby improve the solubility, whereas lipophilicity was increased to enhance the intestinal permeability. These structural changes resulted in BCS class 1 analogues (high solubility/high permeability) emphasizing that simple medicinal chemistry may improve both these properties.
TRICE - A program for reconstructing 3D reciprocal space and determining unit-cell parameters
International Nuclear Information System (INIS)
Zou Xiaodong; Hovmoeller, Anders; Hovmoeller, Sven
2004-01-01
A program system-Trice-for reconstructing the 3D reciprocal lattice from an electron diffraction tilt series is described. The unit-cell parameters can be determined from electron diffraction patterns directly by Trice. The unit cell can be checked and the lattice type and crystal system can be determined from the 3D reciprocal lattice. Trice can be applied to all crystal systems and lattice types
Energy Technology Data Exchange (ETDEWEB)
Ishikawa, Norito; Chimi, Yasuhiro; Iwase, Akihiro; Maeta, Hiroshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Tsuru, Koji; Michikami, Osamu
1997-03-01
We report an irradiation effect on c-axis lattice parameter in EuBa{sub 2}Cu{sub 3}O{sub y} oxide superconductors when irradiated with ions of energy ranging from 0.85 to 200 MeV. For the irradiation with low energy (0.85-2 MeV) ions, the defect production and the resultant c-axis lattice expansion were dominated by elastic collisions. On the other hand, for the irradiation with high energy (120-200 MeV) ions, the change in the c-axis lattice parameter was found to be much greater than that expected from the elastic displacement of target atoms. For high energy ion irradiation we could observe the excessive increase of c-axis lattice parameter reflecting additional production of defects which can be attributed to the electronic excitation. The large increase in c-axis lattice parameter due to high energy ion irradiation should be taken into account for the study on the interaction between vortices and irradiation-induced defects. (author)
Energy Technology Data Exchange (ETDEWEB)
Pilati, T.; Bianchi, R. (Consiglio Nazionale delle Ricerche, Milan (Italy). Centro per lo Studio delle Relazioni tra Struttura e Reattivita' Chimica); Gramaccioli, C.M. (Milan Univ. (Italy). Dipt. di Scienze della Terra)
1990-06-01
As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg{sub 2}SiO{sub 4}, an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO{sub 4} group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.).
Lattice-dynamical estimation of atomic thermal parameters for silicates: Forsterite α-Mg2SiO4
International Nuclear Information System (INIS)
Pilati, T.; Bianchi, R.; Gramaccioli, C.M.
1990-01-01
As an example of extending harmonic lattice-dynamical procedures to silicates, the atomic thermal parameters for forsterite Mg 2 SiO 4 , an important constituent of earth's crust, have been calculated on this basis. For this purpose, Iishi's rigid-ion model was used, with slight modifications. Although such potentials were derived exclusively from fitting IR and Raman-active frequencies, the reproduction of the phonon-dispersion curves is good, and the calculation of thermodynamic functions such as entropy provides values which are near to calorimetric estimates. The calculated atomic thermal parameters are in good agreement with the experimental values reported by most authors. The calculations at various temperatures show the effect of zero-point motion very clearly: its contribution to temperature factors is about half of the total at room temperature. Bond-length corrections for thermal libration can be applied using the general-case formula: these amount to 0.003 A for the Si-O bonds at room temperature. Although the thermal parameters in the SiO 4 group fit a rigid-body model, the correction obtained using the Schomaker-Trueblood procedure gives a significantly different result: this is essentially due to the weak librational character of the motion of silicate groups in the structure. (orig.)
International Nuclear Information System (INIS)
Abdukadyrova, I.Kh.
2008-01-01
Using IR reflection spectroscopy, the influence of radiation-induced disturbances on a number of parameters of lattice oscillations in two SiO 2 modifications was investigated. Radiation kinetics of changes in spectral characteristics of fundamental oscillations in SiO 2 crystalline and glassy states was determined. Dose dependences of both reflectivity and degenerate mode vibrational frequency were found to show minima whose locations were governed by a type of a sample. Under higher doses of neutron radiation (10 21 cm -2 ), certain characteristics of bands were observed to be of the same values for the both materials modified. The features of radiation kinetics were found for dynamic parameters of the samples. It was deduced that specific character of radiation-induced changes observed in spectral and dynamic parameters of oscillations in the region of degenerate modes was due to both the accumulation of radiation damages and a change in the force field surrounding bridge-type bonds which was related with the change in the SiO 2 structure. (authors)
International Nuclear Information System (INIS)
Grad, G.B.; Guillermet, A.F.; Pieres, J.J.; Cuello, G.J.; Consejo Nacional de Investigaciones Cientificas y Tecnicas, Buenos Aires; Universidad Nacional del Comahue
1996-01-01
For pt.I see Guillermet, A.F., J. Nucl. Mater., vol.218, p.236-46, 1995. This paper deals with the composition dependence of the lattice parameters of the bcc and omega phases of the Zr-Nb system. The experimental part of the work comprises neutron scattering experiments on a Zr-10 at.% Nb alloy in the as-quenched state and after successive aging treatments at 773 K. This new information is combined with an extensive review of the available data, and a detailed analysis is performed of the effects of composition and heat-treatment upon the lattice parameters a Ω and c Ω of the omega phase and the lattice-parameter relations between bcc and omega. A striking behaviour is detected in the variation of a Ω with composition in low-Nb alloys. (orig.)
Comparison of functional parameters of CsI:Tl crystals and thick films
International Nuclear Information System (INIS)
Fedorov, A.; Gektin, A.; Lebedynskiy, A.; Mateychenko, P.; Shkoropatenko, A.
2013-01-01
500 mkm thick CsI:Tl columnar films can be produced using thermal evaporation in vacuum by sublimation of the same bulk crystal. Comparison of afterglow and radiation stability of deposited CsI:Tl films with source crystal was the aim of current work. It is shown that the afterglow in the films is always below its level in initial single crystal. It was ascertained that the annealing atmospheres influence the processes leading to the activator depletion of the films during the thermal processing. -- Highlights: ► Thick CsI:Tl columnar films were obtained by thermal evaporation in vacuum. ► Radiation stability of such CsI:Tl films appears to be better than that of crystal. ► CsI:Tl film parameters can be modified by annealing in different atmospheres
Yu, Yi; Huang, Yisheng; Zhang, Lizhen; Lin, Zhoubin; Sun, Shijia; Wang, Guofu
2014-07-01
A Nd3+:Na2La4(WO4)7 crystal with dimensions of ϕ 17 × 30 mm3 was grown by the Czochralski method. The thermal expansion coefficients of Nd3+:Na2La4(WO4)7 crystal are 1.32 × 10-5 K-1 along c-axis and 1.23 × 10-5 K-1 along a-axis, respectively. The spectroscopic characteristics of Nd3+:Na2La4(WO4)7 crystal were investigated. The Judd-Ofelt theory was applied to calculate the spectral parameters. The absorption cross sections at 805 nm are 2.17 × 10-20 cm2 with a full width at half maximum (FWHM) of 15 nm for π-polarization, and 2.29 × 10-20 cm2 with a FWHM of 14 nm for σ-polarization. The emission cross sections are 3.19 × 10-20 cm2 for σ-polarization and 2.67 × 10-20 cm2 for π-polarization at 1,064 nm. The fluorescence quantum efficiency is 67 %. The quasi-cw laser of Nd3+:Na2La4(WO4)7 crystal was performed. The maximum output power is 80 mW. The slope efficiency is 7.12 %. The results suggest Nd3+:Na2La4(WO4)7 crystal as a promising laser crystal fit for laser diode pumping.
Adachi, Satoshi; Takayanagi, Masahiro; 足立 聡; 高柳 昌弘
2007-01-01
Dependency of interparticle distance in Coulomb crystal on various parameters such as plasma density, electron temperature, plasma potential and the Debye length are experimentally investigated. From the investigation, it is found that the interparticle distance is proportional to the Debye length.
International Nuclear Information System (INIS)
Uddin, M.N.; Sarker, M.M.; Khan, M.J.H.; Islam, S.M.A.
2009-01-01
The aim of this paper is to present the validation of evaluated nuclear data files CENDL-2.2 and JEFF-3.1.1 through the analysis of the integral parameters of TRX and BAPL benchmark lattices of thermal reactors for neutronics analysis of TRIGA Mark-II Research Reactor at AERE, Bangladesh. In this process, the 69-group cross-section library for lattice code WIMS was generated using the basic evaluated nuclear data files CENDL-2.2 and JEFF-3.1.1 with the help of nuclear data processing code NJOY99.0. Integral measurements on the thermal reactor lattices TRX-1, TRX-2, BAPL-UO 2 -1, BAPL-UO 2 -2 and BAPL-UO 2 -3 served as standard benchmarks for testing nuclear data files and have also been selected for this analysis. The integral parameters of the said lattices were calculated using the lattice transport code WIMSD-5B based on the generated 69-group cross-section library. The calculated integral parameters were compared to the measured values as well as the results of Monte Carlo Code MCNP. It was found that in most cases, the values of integral parameters show a good agreement with the experiment and MCNP results. Besides, the group constants in WIMS format for the isotopes U-235 and U-238 between two data files have been compared using WIMS library utility code WILLIE and it was found that the group constants are identical with very insignificant difference. Therefore, this analysis reflects the validation of evaluated nuclear data files CENDL-2.2 and JEFF-3.1.1 through benchmarking the integral parameters of TRX and BAPL lattices and can also be essential to implement further neutronic analysis of TRIGA Mark-II research reactor at AERE, Dhaka, Bangladesh.
International Nuclear Information System (INIS)
Craig, D.S.
1989-03-01
The Monte Carlo code MCNP was used to check the accuracy of the WIMS calculation of the resolved resonance capture rate in CANDU-type lattices. Reactivities, relative conversion ratios, and fast fission factors are compared with experiments. Values of ρ 28 and reaction rates for U-238 are given as a function of position in the fuel bundle. A check was made on the correction made in WIMS to allow for endcaps on the fuel bundles. (26 refs)
Sagar, Vatsala; Chaturvedi, Sumit K; Schuck, Peter; Wistow, Graeme
2017-07-05
Previous attempts to crystallize mammalian γS-crystallin were unsuccessful. Native L16 chicken γS crystallized avidly while the Q16 mutant did not. The X-ray structure for chicken γS at 2.3 Å resolution shows the canonical structure of the superfamily plus a well-ordered N arm aligned with a β sheet of a neighboring N domain. L16 is also in a lattice contact, partially shielded from solvent. Unexpectedly, the major lattice contact matches a conserved interface (QR) in the multimeric β-crystallins. QR shows little conservation of residue contacts, except for one between symmetry-related tyrosines, but molecular dipoles for the proteins with QR show striking similarities while other γ-crystallins differ. In γS, QR has few hydrophobic contacts and features a thin layer of tightly bound water. The free energy of QR is slightly repulsive and analytical ultracentrifugation confirms no dimerization in solution. The lattice contacts suggest how γ-crystallins allow close packing without aggregation in the crowded environment of the lens. Published by Elsevier Ltd.
Lattice parameters and Raman-active phonon modes of β-(Al{sub x}Ga{sub 1−x}){sub 2}O{sub 3}
Energy Technology Data Exchange (ETDEWEB)
Kranert, Christian, E-mail: christian.kranert@uni-leipzig.de; Jenderka, Marcus; Lenzner, Jörg; Lorenz, Michael; Wenckstern, Holger von; Schmidt-Grund, Rüdiger; Grundmann, Marius [Institut für Experimentelle Physik II, Universität Leipzig, Halbleiterphysik, Linnéstr. 5, 04103 Leipzig (Germany)
2015-03-28
We present X-ray diffraction and Raman spectroscopy investigations of a (100)-oriented (Al{sub x}Ga{sub 1–x}){sub 2}O{sub 3} thin film on MgO (100) and bulk-like ceramics in dependence on their composition. The thin film grown by pulsed laser deposition has a continuous lateral composition spread allowing to determine precisely the dependence of the phonon mode properties and lattice parameters on the chemical composition. For x < 0.4, we observe the single-phase β-modification. Its lattice parameters and phonon energies depend linearly on the composition. We determined the slopes of these dependencies for the individual lattice parameters and for nine Raman lines, respectively. While the lattice parameters of the ceramics follow Vegard's rule, deviations are observed for the thin film. This deviation has only a small effect on the phonon energies, which show a reasonably good agreement between thin film and ceramics.
Certifying procedures for lead tungstate crystal parameters during mass production for the CMS ECAL
Auffray, Etiennette; Chipaux, Rémi; Drobychev, G Yu; Dromby, G; Fedorov, A A; Freire, M; Géléoc, M; Kondratev, O V; Korzhik, M V; Lecoq, P; Le Goff, J M; Letournel, P; Lopatic, A R; Missevitch, O V; Oriboni, A; Oskine, A V; Panov, B M; Peigneux, J P; Schneegans, M; Singovsky, A V; Zouevski, R F
1998-01-01
Certifying procedures and fully automated equipment for testing of Pb WO/sub 4/ (PWO) scintillators have been developed. The parameters to be verified are the optical transmission spectra in the longitudinal and transversal $9 directions; the light yield and its non-uniformity along the crystal; the scintillation kinetics; the radiation hardness and the dimensions. Both the precision of measurements and the output rate meet the stringent requirements of $9 the mass production stage of PWO scintillating elements for the CMS electromagnetic calorimeter at CERN (full characterization of several tens of crystals per day for five years). This is achieved by a) the implementation of a $9 `start- stop' technique with high count rate capability for scintillation decay measurement; b) the development of special compact fast scanning spectrophotometers; c) the application of a multi-axis movement system for crystal and $9 spectrometers; d) the use of a standard programmable 3D machine for precise dimension measurement....
Ellipsometry study of optical parameters of AgIn5S8 crystals
Isik, Mehmet; Gasanly, Nizami
2015-12-01
AgIn5S8 crystals grown by Bridgman method were characterized for optical properties by ellipsometry measurements. Spectral dependence of optical parameters; real and imaginary parts of the pseudodielectric function, pseudorefractive index, pseudoextinction coefficient, reflectivity and absorption coefficient were obtained from ellipsometry experiments carried out in the 1.2-6.2 eV range. Direct band gap energy of 1.84 eV was found from the analysis of absorption coefficient vs. photon energy. The oscillator energy, dispersion energy and zero-frequency refractive index, high-frequency dielectric constant values were found from the analysis of the experimental data using Wemple-DiDomenico and Spitzer-Fan models. Crystal structure and atomic composition ratio of the constituent elements in the AgIn5S8 crystal were revealed from structural characterization techniques of X-ray diffraction and energy dispersive spectroscopy.
Ellipsometry study of optical parameters of AgIn{sub 5}S{sub 8} crystals
Energy Technology Data Exchange (ETDEWEB)
Isik, Mehmet, E-mail: mehmet.isik@atilim.edu.tr [Department of Electrical and Electronics Engineering, Atilim University, 06836 Ankara (Turkey); Gasanly, Nizami [Department of Physics, Middle East Technical University, 06800 Ankara (Turkey); Virtual International Scientific Research Centre, Baku State University, 1148 Baku (Azerbaijan)
2015-12-01
AgIn{sub 5}S{sub 8} crystals grown by Bridgman method were characterized for optical properties by ellipsometry measurements. Spectral dependence of optical parameters; real and imaginary parts of the pseudodielectric function, pseudorefractive index, pseudoextinction coefficient, reflectivity and absorption coefficient were obtained from ellipsometry experiments carried out in the 1.2–6.2 eV range. Direct band gap energy of 1.84 eV was found from the analysis of absorption coefficient vs. photon energy. The oscillator energy, dispersion energy and zero-frequency refractive index, high-frequency dielectric constant values were found from the analysis of the experimental data using Wemple-DiDomenico and Spitzer-Fan models. Crystal structure and atomic composition ratio of the constituent elements in the AgIn{sub 5}S{sub 8} crystal were revealed from structural characterization techniques of X-ray diffraction and energy dispersive spectroscopy.
Discussion of parameters, lattices and beam stability for a 200-TeV low-field collider
International Nuclear Information System (INIS)
Neuffer, D.
1996-03-01
Recently, it has been suggested that improved technology and reduced costs in remotely-drilled small-diameter tunnels, coupled with improvements in robotic technology, may make the original concept of the ''desertron'' more realistic and affordable. In this concept, a long, small-diameter tunnel is drilled (<∼1m diameter ''sewer'' pipe) and filled with long, low-cost magnets, which are installed and serviced robotically. To obtain high-energy then requires low cost magnets, which are iron-dominated ''superferric'' magnets (B∼2 T). A large circumference is then required (∼1000 km for ∼100 TeV/beam). Table 1 shows parameters for a 200 TeV proton-proton collider, based on the premise of a large low-cost ring with super-ferric magnets. While outline designs for a low-cost ∼2T dipole have been initiated, an accelerator requires beam stability, which means quadrupole fields for focusing, as well as sextupoles for chromatic correction, and further design tolerances and correctors to obtain sufficiently linear fields. Previously we have developed initial lattices and dynamic motion discussions for the earlier 40 TeV incarnation of the superferric supercollider. In this note we apply those results to initiate discussions of the dynamic requirements of this 200 TeV collider
Energy Technology Data Exchange (ETDEWEB)
Kamioka, K.; Oga, T.; Izawa, Y. [College of Engineering and Research Center of Ion Beam Technology, Hosei University, Koganei, Tokyo 184-8584 (Japan); Kuriyama, K., E-mail: kuri@ionbeam.hosei.ac.jp [College of Engineering and Research Center of Ion Beam Technology, Hosei University, Koganei, Tokyo 184-8584 (Japan); Kushida, K. [Department of Arts and Science, Osaka Kyouiku University, Kashiwara, Osaka 582-8582 (Japan); Kinomura, A. [National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568 (Japan)
2014-08-01
The displacement of oxygen lattices in Ge ion-implanted ZnO bulk single crystals is studied by nuclear reaction analysis (NAR), photoluminescence (PL), and Van der Pauw methods. The Ge ion-implantation (net concentration: 2.6 × 10{sup 20} cm{sup −3}) into ZnO is performed using a multiple-step energy. The high resistivity of ∼10{sup 3} Ω cm in un-implanted samples remarkably decreased to ∼10{sup −2} Ω cm after implanting Ge-ion and annealing subsequently. NRA measurements of as-implanted and annealed samples suggest the existence of the lattice displacement of O atoms acting as acceptor defects. As O related defects still remain after annealing, these defects are not attributed to the origin of the low resistivity in 800 and 1000 °C annealed ZnO.
Kamioka, K.; Oga, T.; Izawa, Y.; Kuriyama, K.; Kushida, K.; Kinomura, A.
2014-08-01
The displacement of oxygen lattices in Ge ion-implanted ZnO bulk single crystals is studied by nuclear reaction analysis (NAR), photoluminescence (PL), and Van der Pauw methods. The Ge ion-implantation (net concentration: 2.6 × 1020 cm-3) into ZnO is performed using a multiple-step energy. The high resistivity of ∼103 Ω cm in un-implanted samples remarkably decreased to ∼10-2 Ω cm after implanting Ge-ion and annealing subsequently. NRA measurements of as-implanted and annealed samples suggest the existence of the lattice displacement of O atoms acting as acceptor defects. As O related defects still remain after annealing, these defects are not attributed to the origin of the low resistivity in 800 and 1000 °C annealed ZnO.
Energy Technology Data Exchange (ETDEWEB)
Bloch, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1962-07-01
Weak irradiations of uranium dioxide lead to an expansion of the cristal lattice. We have studied the restoration of the lattice parameter after successive isochronous annealings. The process occurs in two main stages, one starting at 200 deg. C and the other at 500 deg. C. (author) [French] De faibles irradiations du bioxyde d'uranium produisent une dilatation de la maille cristalline. Nous avons etudie la restauration du parametre apres des recuits isochrones successifs. Elle se fait en deux stades principaux: l'un a partir de 200 deg. C, l'autre a partir de 500 deg. C. (auteur)
Energy Technology Data Exchange (ETDEWEB)
Dryzek, J [Institute of Nuclear Physics, Cracow (Poland)
1994-12-31
In this report the positrons annihilation methods as a tool for the crystal defects studies is presented. The short description of the positron - crystal interactions and different positron capture models are discussed. 192 refs, 67 figs, 6 tabs.
Energy Technology Data Exchange (ETDEWEB)
Kalfaoğlu, Emel [Ondokuz Mayıs University, Faculty of Sciences, Department of Physics, 55139 Kurupelit-Samsun (Turkey); Karabulut, Bünyamin, E-mail: bbulut@omu.edu.tr [Ondokuz Mayıs University, Faculty of Engineering, Department of Computer Engineering, 55139 Kurupelit-Samsun (Turkey)
2016-09-15
Electron paramagnetic resonance (EPR) spectra of VO{sup 2+} ions in NaH{sub 2}PO{sub 4}·2H{sub 2}O single crystal have been studied. The spin-Hamiltonian parameters and molecular orbital bonding coefficients were calculated. The angular variation of the EPR spectra shows two different VO{sup 2+} complexes. These are located in different chemical environment and each environment contains four magnetically inequivalent VO{sup 2+} sites. The crystal field around VO{sup 2+} ion is approximately axially symmetric since a strong V=O bond distorts the crystal lattice. Spin Hamiltonian parameters and molecular orbital bonding coefficients were calculated from the EPR data and the nature of bonding in the complex was discussed together.
International Nuclear Information System (INIS)
Kwok, W.K.; Fendrich, J.; Fleshler, S.; Welp, U.; Downey, J.; Crabtree, G.W.; Giapintzakis, J.
1994-01-01
The vortex melting transition T m in several untwinned and twinned crystals is measured resistively in fields up to 8T. A Lindemann criterion for vortex lattice melting is obtained in addition to a sharp hysteresis in the magnetoresistance at B m supporting a first-order phase transition. The anisotropy of twin boundary pinning and its reduction of the 'kink' in ρ(T) associated with the first-order melting transition is discussed in samples with very dilute twin boundaries. We also report on the direct suppression of the the melting transition by intrinsic pinning for H parallel ab and by electron-irradiation-induced point defects. (orig.)
International Nuclear Information System (INIS)
Kwok, W.K.; Fleshler, S.; Welp, U.; Downey, J.; Crabtree, G.W.; Fendrich, J. Giapintzakis, J.
1993-08-01
The vortex melting transition T m in several untwinned and twinned crystals measured resistively in fields up to 8 Tesla. A Lindemann criterion for vortex lattice melting is obtained in addition to a sharp hysteresis in the magnetoresistance at B m supporting a first order phase transition. The anisotropy of twin boundary pinning and its reduction of the ''kink'' in ρ(T) associated with the first order melting transition is discussed in samples with very dilute twin boundaries. We also report on direct suppression of melting transition by intrinsic pinning for H parallel ab and by electron-irradiation-induced point defects
Study of the size effect by accurately determining the crystal parameters
International Nuclear Information System (INIS)
Seguin, Remy
1973-01-01
The size factor η = da/adC was measured by comparing the variations in the crystal parameter as a function of the concentration, samples of Al of various degrees of purity and Al - V and Al - Cu alloys with concentrations of less than 1 000 ppm being used. The results confirm the experimental results obtained with alloys supersaturated by ultra-rapid tempering but are not consistent with theoretical values, which appear to be too large for the case of transition elements in solution in Al. The parameter was determined from Kossel diagrams obtained using an electron probe microanalyzer. The measurement methods were developed and generalized by plotting curves representing the variation of the parameter as a function of temperature between 20 and 60 deg. C. Values were obtained for the parameter at given temperatures (± 0.1 deg. C) with an accuracy of Δa/a ≅ 8.10 -6 . (author) [fr
Directory of Open Access Journals (Sweden)
Maasa Nakano
2013-04-01
Full Text Available Micrometer order magnetophotonic crystals with periodic arranged metallic glass and oxide glass composite materials were fabricated by stereolithographic method to reflect electromagnetic waves in terahertz frequency ranges through Bragg diffraction. In the fabrication process, the photo sensitive acrylic resin paste mixed with micrometer sized metallic glass of Fe72B14.4Si9.6Nb4 and oxide glass of B2O3·Bi2O3 particles was spread on a metal substrate, and cross sectional images of ultra violet ray were exposed. Through the layer by layer stacking, micro lattice structures with a diamond type periodic arrangement were successfully formed. The composite structures could be obtained through the dewaxing and sintering process with the lower temperature under the transition point of metallic glass. Transmission spectra of the terahertz waves through the magnetophotonic crystals were measured by using a terahertz time domain spectroscopy.
Stacking faults and microstructural parameters in non-mulberry silk ...
Indian Academy of Sciences (India)
rameters like crystal size (〈N〉), lattice strain (g) and stacking faults in polymer materials ... metal oxide compounds, but may be inadequate for describing diffraction patterns .... Further, with these model parameters for individual Bragg reflec-.
Energy Technology Data Exchange (ETDEWEB)
Vairavel, Mathayan; Sundaravel, Balakrishnan, E-mail: bsundar@igcar.gov.in; Panigrahi, Binaykumar
2016-09-15
There are contradictory theoretical predictions of lattice location of oxygen interstitial atom at tetrahedral and octahedral interstices in bcc Fe. For validating these predictions, 300 keV O{sup 18} ions with fluence of 5 × 10{sup 15} ions/cm{sup 2} are implanted into bcc Fe single crystals at room temperature and annealed at 400 °C. The Rutherford backscattering spectrometry (RBS) and nuclear reaction analysis (NRA)/channeling measurements are carried out with 850 keV protons. The lattice location of implanted O{sup 18} is analysed using the α-particles yield from O{sup 18}(p,α)N{sup 15} nuclear reaction. The tilt angular scans of α-particle yield along 〈110〉 and 〈100〉 axial directions are performed at room temperature. Lattice location of O{sup 18} is found to be at tetrahedral interstitial site by comparing the experimental scan with simulated scans using FLUX7 software.
A new approach to study interaction parameters in cyanobiphenyl liquid crystal binary systems
International Nuclear Information System (INIS)
Javadian, Soheila; Dalir, Nima; Gilani, Ali Ghanadzadeh; Kakemam, Jamal; Yousefi, Ali
2015-01-01
Highlights: • The phase transition of 7CB and 5CB liquid crystals studied using the DSC. • This work includes the determination of the eutectic in the 7CB/5CB mixture. • The excess functions and interaction parameters calculated in the 7CB/5CB mixtures. • The P ∗ randomicity parameter used to describe the phase transitions of C–N and N–I. • A small amount of P ∗ showed a non-random identity of the C–N phase transition. - Abstract: The phase transition of heptylcyanobiphenyl 7CB and pentylcyanobiphenyl 5CB liquid crystals was investigated using the differential scanning calorimetry DSC technique. Then, the phase transition of different compositions of 7CB/5CB binary mixture was studied to determine the eutectic point. The phase diagram of mentioned binary system in 7CB mole fraction of 0.45 at T = 273.45 K is in good agreement with that of predicted from Schroder–van Laar equation. The thermodynamic excess functions and interaction parameters were calculated to describe the phase transition physically using the non-random mixing for the first time. The P ∗ randomicity parameter was used to describe the phase transitions of C–N and N–I in which a small amount of P ∗ shows a non-random identity of C–N phase transition. Contrarily, the P ∗ is greater in N–I phase transition showing a random mixing process
Hatanaka, Koji; Odaka, Hideho; Ono, Kimitoshi; Fukumura, Hiroshi
2007-03-01
Time-resolved X-ray diffraction measurements of Si (111) single crystal are performed when excited by linearly-polarized femtosecond laser pulses (780 nm, 260 fs, negatively-chirped, 1 kHz) under a magnetic field (0.47 T). Laser fluence on the sample surface is 40 mJ/cm^2, which is enough lower than the ablation threshold at 200 mJ/cm^2. Probing X-ray pulses of iron characteristic X-ray lines at 0.193604 and 0.193998 nm are generated by focusing femtosecond laser pulses onto audio-cassette tapes in air. Linearly-polarized femtosecond laser pulse irradiation onto Si(111) crystal surface induces transient lattice compression in the picosecond time range, which is confirmed by transient angle shift of X-ray diffraction to higher angles. Little difference of compression dynamics is observed when the laser polarization is changed from p to s-pol. without a magnetic field. On the other hand, under a magnetic field, the lattice compression dynamics changes when the laser is p-polarized which is vertical to the magnetic field vector. These results may be assigned to photo-carrier formation and energy-band distortion.
International Nuclear Information System (INIS)
Ragavendran, K.; Sherwood, D.; Vasudevan, D.; Emmanuel, Bosco
2009-01-01
Two batches of poly-crystalline lithium manganate were prepared by a fuel assisted solution combustion method. LiMn 2 O 4 (S) was prepared using starch as the fuel and LiMn 2 O 4 (P) was prepared using poly vinyl alcohol (PVA) as the fuel. XRD studies indicated a significant and consistent shift in the 2θ values of all the hkl peaks to higher values in LiMn 2 O 4 (P) compared to LiMn 2 O 4 (S) indicating a lattice contraction in the former. TG/DTA studies indicated a higher formation temperature (∼25 deg. C higher) for LiMn 2 O 4 (P). The higher formation temperature most likely promotes the oxidation of some Mn 3+ to Mn 4+ with a lower ionic radius causing a lattice contraction. This hypothesis is confirmed through XPS studies which indicated the presence of a higher fraction of Mn 4+ in LiMn 2 O 4 (P) than that present in LiMn 2 O 4 (S). A crystal shape algorithm was used to generate the crystal habits of lithium manganate from their XRD data leading to an understanding on the exposed hkl planes in these materials. From the atomic arrangement on the exposed hkl planes it is predicted that LiMn 2 O 4 (P) would be less prone to manganese dissolution and hence would possess a higher cycle life when compared to LiMn 2 O 4 (S).
Ragavendran, K.; Sherwood, D.; Vasudevan, D.; Emmanuel, Bosco
2009-08-01
Two batches of poly-crystalline lithium manganate were prepared by a fuel assisted solution combustion method. LiMn 2O 4(S) was prepared using starch as the fuel and LiMn 2O 4(P) was prepared using poly vinyl alcohol (PVA) as the fuel. XRD studies indicated a significant and consistent shift in the 2 θ values of all the hkl peaks to higher values in LiMn 2O 4(P) compared to LiMn 2O 4(S) indicating a lattice contraction in the former. TG/DTA studies indicated a higher formation temperature (∼25 °C higher) for LiMn 2O 4(P). The higher formation temperature most likely promotes the oxidation of some Mn 3+ to Mn 4+ with a lower ionic radius causing a lattice contraction. This hypothesis is confirmed through XPS studies which indicated the presence of a higher fraction of Mn 4+ in LiMn 2O 4(P) than that present in LiMn 2O 4(S). A crystal shape algorithm was used to generate the crystal habits of lithium manganate from their XRD data leading to an understanding on the exposed hkl planes in these materials. From the atomic arrangement on the exposed hkl planes it is predicted that LiMn 2O 4(P) would be less prone to manganese dissolution and hence would possess a higher cycle life when compared to LiMn 2O 4(S).
Directory of Open Access Journals (Sweden)
Yoshihisa Suzuki
2016-07-01
Full Text Available Good model systems are required in order to understand crystal growth processes because, in many cases, precise incorporation processes of atoms or molecules cannot be visualized easily at the atomic or molecular level. Using a transmission-type optical microscope, we have successfully observed in situ adsorption, desorption, surface diffusion, lattice defect formation, and kink incorporation of particles on growth interfaces of colloidal crystals of polystyrene particles in aqueous sodium polyacrylate solutions. Precise surface transportation and kink incorporation processes of the particles into the colloidal crystals with attractive interactions were observed in situ at the particle level. In particular, contrary to the conventional expectations, the diffusion of particles along steps around a two-dimensional island of the growth interface was not the main route for kink incorporation. This is probably due to the number of bonds between adsorbed particles and particles in a crystal; the number exceeds the limit at which a particle easily exchanges its position to the adjacent one along the step. We also found novel desorption processes of particles from steps to terraces, attributing them to the assistance of attractive forces from additionally adsorbing particles to the particles on the steps.
International Nuclear Information System (INIS)
Sharpe, J.; Salaun, F.; Hummel, D.; Moghrabi, A.; Nowak, M.; Pencer, J.; Novog, D.; Buijs, A.
2015-01-01
Discrepancies in key lattice physics parameters have been observed between various deterministic (e.g. DRAGON and WIMS-AECL) and stochastic (MCNP, KENO) neutron transport codes in modeling previous versions of the Canadian SCWR lattice cell. Further, inconsistencies in these parameters have also been observed when using different nuclear data libraries. In this work, the predictions of k∞, various reactivity coefficients, and relative ring-averaged pin powers have been re-evaluated using these codes and libraries with the most recent 64-element fuel assembly geometry. A benchmark problem has been defined to quantify the dissimilarities between code results for a number of responses along the fuel channel under prescribed hot full power (HFP), hot zero power (HZP) and cold zero power (CZP) conditions and at several fuel burnups (0, 25 and 50 MW·d·kg"-"1 [HM]). Results from deterministic (TRITON, DRAGON) and stochastic codes (MCNP6, KENO V.a and KENO-VI) are presented. (author)
International Nuclear Information System (INIS)
Li, Y.X.; Hu, J.D.; Wang, H.Y.; Guo, Z.X.; Chumakov, A.N.
2007-01-01
TiC x has been formed by self-propagating high-temperature synthesis (SHS) from elemental powder mixtures with a range of C/Ti ratios. The combusting behavior of the powder mixtures was investigated. The effect of the processing variables on the lattice parameter and the composition of TiC were examined. The results show that lattice parameters of TiC x increase with the increase of C/Ti ratio. The variation of Gibbs free energy in Al-Ti-C system was studied based on the thermodynamics theory. The results show that TiC and Al 3 Ti phases are easier to form than Al 4 C 3 phase
International Nuclear Information System (INIS)
Suzuki, Takanobu; Imai, Hachiro; Yokokawa, Tadaharu; Kobayashi, Toshiharu; Koizumi, Yutaka; Harada, Hiroshi
2007-01-01
The alloying effect of Cobalt (Co) to microstructural parameters and mechanical properties, such as partitioning ratios of alloying elements and creep strength, of Re-bearing Ni-base single crystal superalloys have been investigated. The second generation single crystal superalloys, TMS-82+, Ni-7.8Co-4.9Cr-1.9Mo-8.7W-5.3Al-6.0Ta-2.4Re-0.1Hf, in mass% (8Co) was compared to a Co-free (0Co) and 15 mass% Co (15Co) alloy which had the same chemical composition as TMS-82+ except that Co was changed. It was shown that the partitioning ratios of alloying elements trend to k(=X γ /X' γ )=1, as the content of Co was increased. Furthermore, it was found that there was suitable content of Co for the creep strength under various temperature-stress conditions. (author)
Czech Academy of Sciences Publication Activity Database
Matěj, Z.; Matějová, Lenka; Kužel, R.
2013-01-01
Roč. 28, Suppl. 2 (2013), s. 161-183 ISSN 0885-7156 Grant - others:UK(CZ) UNCE 204023/2012; MŠk(CZ) GAP108/11/1539 Institutional support: RVO:67985858 Keywords : anatase * crystallite size * lattice parameters * XRD * vacancies * anisotropy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.586, year: 2013
Ni, R.; Smallenburg, F.; Filion, L.C.; Dijkstra, M.
2011-01-01
We study crystal nucleation in a binary mixture of hard spheres and investigate the composition and size of the (non)critical clusters using Monte Carlo simulations. In order to study nucleation of a crystal phase in computer simulations, a one-dimensional order parameter is usually defined to
International Nuclear Information System (INIS)
Nikulin, A.Y.; Gureyev, T.E.; Stevenson, A.W.; Wilkins, S.W.; Hashizume, H.; Cookson, D.
1996-01-01
The triple-crystal synchrotron X-ray diffractometry data described in Nikulin, Stevenson, Hashizume, Wilkins, Foran, Cookson and Garrett (J. Appl. Cryst. 28, 57-60 (1995)) has been analyzed to map out two-dimensional (2D) lattice distortions in silicon (111) crystals implanted with B + ions of 100 keV energy through a periodic SiO 2 strip pattern. The lateral periodic structure produced a series of satellite reflections associated with the 111 Bragg peak. The 2D reconstruction incorporates the use of the Petrashen-Chukhovskii method, which retrieves the phases of the Bragg waves for these satellite reflections, together with that for the fundamental. The finite Fourier series is then synthesized with the relative phases determined. Localized distortions perpendicular to the surface arising from deposited B + ions in near-surface layers of the crystal are clearly displayed with spatial resolutions of 0.016 and 0.265 μm in the depth and lateral directions respectively. For a sample with the oxide layer removed from the surface, two equally plausible strain maps have been obtained by assigning relative phases to eleven satellites using a sequential trial method and a minimum-energy method. Failed map reconstructions for the oxide-covered sample are discussed in terms of the non-unique solutions of the Petrashen-Chukhovskii phase-recovery algorithm and the ambiguous phases determined for the satellites. 16 refs., 8 figs
Dielectric and electro-optical parameters of two ferroelectric liquid crystals: a comparative study
International Nuclear Information System (INIS)
Kumar Misra, Abhishek; Kumar Srivastava, Abhishek; Shukla, J P; Manohar, Rajiv
2008-01-01
Dielectric relaxation and an electro-optical study of two ferroelectric liquid crystals having different spontaneous polarizations (Felix 16/100 and Felix 17/000) showing SmC* and SmA phases have been performed in the temperature range 30-80 compfn C. The experimental data have been used to determine different relaxation parameters, viz. distribution parameter, relaxation frequency, dielectric strength and rotational viscosity. The Goldstone mode of dielectric permittivity has been well observed for both the samples under investigation. The activation energy of both the samples has also been determined by the best theoretical fitting of the Arrhenius plot. We have also evaluated the optical response time and anchoring energy coefficients from electro-optical measurement techniques for these samples.
International Nuclear Information System (INIS)
Khan, M.J.H.; Sarker, M.M.; Islam, S.M.A.
2013-01-01
Highlights: ► To validate the SRAC2006 code system for TRIGA neutronics calculations. ► TRX and BAPL lattices are treated as standard benchmarks for this purpose. ► To compare the calculated results with experiment as well as MCNP values in this study. ► The study demonstrates a good agreement with the experiment and the MCNP results. ► Thus, this analysis reflects the validation study of the SRAC2006 code system. - Abstract: The goal of this study is to present the validation study of the SRAC2006 code system based on evaluated nuclear data libraries ENDF/B-VII.0 and JENDL-3.3 for neutronics analysis of TRIGA Mark-II Research Reactor at AERE, Bangladesh. This study is achieved through the analysis of integral parameters of TRX and BAPL benchmark lattices of thermal reactors. In integral measurements, the thermal reactor lattices TRX-1, TRX-2, BAPL-UO 2 -1, BAPL-UO 2 -2 and BAPL-UO 2 -3 are treated as standard benchmarks for validating/testing the SRAC2006 code system as well as nuclear data libraries. The integral parameters of the said lattices are calculated using the collision probability transport code PIJ of the SRAC2006 code system at room temperature 20 °C based on the above libraries. The calculated integral parameters are compared to the measured values as well as the MCNP values based on the Chinese evaluated nuclear data library CENDL-3.0. It was found that in most cases, the values of integral parameters demonstrate a good agreement with the experiment and the MCNP results. In addition, the group constants in SRAC format for TRX and BAPL lattices in fast and thermal energy range respectively are compared between the above libraries and it was found that the group constants are identical with very insignificant difference. Therefore, this analysis reflects the validation study of the SRAC2006 code system based on evaluated nuclear data libraries JENDL-3.3 and ENDF/B-VII.0 and can also be essential to implement further neutronics calculations
2005-01-01
Crystal properties (dimensions, optical transmission, light yield) are automatically measured. The pictures show different measurement stations of the automatic machine. Crystals are measured on trays containing five crystals each.
International Nuclear Information System (INIS)
Belmonte-Beitia, Juan; Konotop, Vladimir V.; Perez-Garcia, Victor M.; Vekslerchik, Vadym E.
2009-01-01
Using similarity transformations we construct explicit solutions of the nonlinear Schroedinger equation with linear and nonlinear periodic potentials. We present explicit forms of spatially localized and periodic solutions, and study their properties. We put our results in the framework of the exploited perturbation techniques and discuss their implications on the properties of associated linear periodic potentials and on the possibilities of stabilization of gap solitons using polychromatic lattices.
Ab inito calculations of Hubbard parameters for NiO and Gd crystals
Directory of Open Access Journals (Sweden)
A. R Faghihi and S Jalali Asadabadi
2008-07-01
Full Text Available In this research the Hubbard parameters have been calculated for NiO and Gd crystals, as two strongly correlated systems with partially full 3d and 4f levels, respectively. The calculations were performed within the density functional theory (DFT using the augmented plane waves plus the local orbitat (APW+lo method. We constructed a suitable supercell and found that the Hubbard parameters for the NiO and Gd compounds are equal to 5.9 eV and 5.7 eV, respectively. Our results are in good agreement with experimental data and results of other computational methods. Then we used the obtained parameters to study the structural properties of NiO and Gd by means of LDA+U approximation. Our results calculated by the LDA+U method which are in better agreement with the experiment show a significant improvement compared to the GGA approximation. The result shows that our method for calculating U parameter can be considered as a satisfactory method to study a strongly correlated system.
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).
Czech Academy of Sciences Publication Activity Database
Landa, Michal; Sedlák, Petr; Novák, Václav; Šittner, Petr
2004-01-01
Roč. 42, č. 1 (2004), s. 519-526 ISSN 0041-624X Institutional research plan: CEZ:AV0Z2076919 Keywords : crystal acoustics * phase transitions * acoustoelasticity Subject RIV: JJ - Other Materials Impact factor: 1.175, year: 2004
Kumar, Ajit; Verma, Sanjay K.; Alvi, P. A.; Jasrotia, Dinesh
2016-04-01
The nanospatial morphological features of [ZnCl]- [C5H4NCH3]+ hybrid derivative depicts 28 nm granular size and 3D spreader shape packing pattern as analyzed by FESEM and single crystal XRD structural studies. The organic moiety connect the inorganic components through N-H+…Cl- hydrogen bond to form a hybrid composite, the replacement of organic derivatives from 2-methylpyridine to 2-Amino-5-choloropyridine results the increase in granular size from 28nm to 60nm and unit cell packing pattern from 3D-2D lattice dimensionality along ac plane. The change in optical energy direct band gap value from 3.01eV for [ZnCl]- [C5H4NCH3]+ (HM1) to 3.42eV for [ZnCl]- [C5H5ClN2]+ (HM2) indicates the role of organic moiety in optical properties of hybrid materials. The photoluminescence emission spectra is observed in the wavelength range of 370 to 600 nm with maximum peak intensity of 9.66a.u. at 438 nm for (HM1) and 370 to 600 nm with max peak intensity of 9.91 a.u. at 442 nm for (HM2), indicating that the emission spectra lies in visible range. PL excitation spectra depicts the maximum excitation intensity [9.8] at 245.5 nm for (HM1) and its value of 9.9 a.u. at 294 nm, specify the excitation spectra lies in UV range. Photoluminescence excitation spectra is observed in the wavelength range of 280 to 350 nm with maximum peak intensity of 9.4 a.u. at 285.5 nm and 9.9 a.u. at 294 and 297 nm, indicating excitation in the UV spectrum. Single crystal growth process and detailed physiochemical characterization such as XRD, FESEM image analysis photoluminescence property reveals the structure stability with non-covalent interactions, lattice dimensionality (3D-2D) correlations interweaving into the design of inorganic-organic hybrid materials.
International Nuclear Information System (INIS)
Rawat, S; Chavan, V M; Warrier, M; Chaturvedi, S
2011-01-01
The effect of temperature on the void nucleation and growth is studied using the molecular dynamics (MD) code LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator). Single crystal copper is triaxially expanded at 5 × 10 9 s −1 strain rate keeping the temperature constant. It is shown that the nucleation and growth of voids at these atomistic scales follows a macroscopic nucleation and growth (NAG) model. As the temperature increases there is a steady decrease in the nucleation and growth thresholds. As the melting point of copper is approached, a double-dip in the pressure–time profile is observed. Analysis of this double-dip shows that the first minimum corresponds to the disappearance of the long-range order due to the creation of stacking faults and the system no longer has a FCC structure. There is no nucleation of voids at this juncture. The second minimum corresponds to the nucleation and incipient growth of voids. We present the sensitivity of NAG parameters to temperature and the analysis of double-dip in the pressure–time profile for single crystal copper at 1250 K
Crystal field parameters in UCl/sub 4/: Experiment versus theory
Energy Technology Data Exchange (ETDEWEB)
Zolnierek, Z.; Gajek, Z. (Polska Akademia Nauk, Wroclaw. Inst. Niskich Temperatur i Badan Strukturalnych); Khan Malek, C. (Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire)
1984-08-01
Crystal field effect on U/sup 4 +/ ion with the /sup 3/H/sub 4/ ground term in tetragonal ligand field of UCl/sub 4/ has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CEP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A/sub 4//sup 4/
Novel cell parameter determination of a twisted-nematic liquid crystal display
International Nuclear Information System (INIS)
Huang Xia; Jing Hai; Fu Guozhu
2008-01-01
In this paper a novel method is proposed to determine the cell parameters including the twist angle, optic retardation and rubbing direction of twisted-nematic liquid crystal displays (TNLCD) by rotating the TNLCD. It is a single-wavelength method. Because using subtraction equation of transmittance as curve fitting equation, the influence of the light from environment and the absorption by polarizer, the sample of TNLCD and analyser on the transmittance is eliminated. Accurate results can also be obtained in imperfect darkness. By large numbers of experiments, we found that not only the experimental setup is quite simple and can be easily adopted to be carried out, but also the results are accurate
The effects of parameter variation on MSET models of the Crystal River-3 feedwater flow system
International Nuclear Information System (INIS)
Miron, A.
1998-01-01
In this paper we develop further the results reported in Reference 1 to include a systematic study of the effects of varying MSET models and model parameters for the Crystal River-3 (CR) feedwater flow system The study used archived CR process computer files from November 1-December 15, 1993 that were provided by Florida Power Corporation engineers Fairman Bockhorst and Brook Julias. The results support the conclusion that an optimal MSET model, properly trained and deriving its inputs in real-time from no more than 25 of the sensor signals normally provided to a PWR plant process computer, should be able to reliably detect anomalous variations in the feedwater flow venturis of less than 0.1% and in the absence of a venturi sensor signal should be able to generate a virtual signal that will be within 0.1% of the correct value of the missing signal
Gate-tunable gigantic lattice deformation in VO2
International Nuclear Information System (INIS)
Okuyama, D.; Hatano, T.; Nakano, M.; Takeshita, S.; Ohsumi, H.; Tardif, S.; Shibuya, K.; Yumoto, H.; Koyama, T.; Ohashi, H.; Takata, M.; Kawasaki, M.; Tokura, Y.; Iwasa, Y.; Arima, T.
2014-01-01
We examined the impact of electric field on crystal lattice of vanadium dioxide (VO 2 ) in a field-effect transistor geometry by in-situ synchrotron x-ray diffraction measurements. Whereas the c-axis lattice parameter of VO 2 decreases through the thermally induced insulator-to-metal phase transition, the gate-induced metallization was found to result in a significant increase of the c-axis length by almost 1% from that of the thermally stabilized insulating state. We also found that this gate-induced gigantic lattice deformation occurs even at the thermally stabilized metallic state, enabling dynamic control of c-axis lattice parameter by more than 1% at room temperature
Growth and Characterization of ZnTe Crystal
International Nuclear Information System (INIS)
Nann Thazin
2011-12-01
High quality ZnTe crystals have been synthesized by vapor Transport method. The grown crystals were p-type. The concentration and mobility were 2.5 x 10 16 cm-3 and 23 cm2/Vs at 300K, according to Hall effect measurements. Surface morphology of the crystal was investigated by scanning electron microscope (SEM). Crystal orientation and lattice parameters of the crystals were also analysed by XRD. From X-ray diffraction studies the structure of the grown crystals were found to be zinc-blende. The crystal emitted light in the visible range at room temperature.
Lattice parameter values and phase transitions for the Cu2Cd1-zMnzSnSe4 and Cu2Cd1-zFezSnSe4 alloys
International Nuclear Information System (INIS)
Moreno, E.; Quintero, M.; Morocoima, M.; Quintero, E.; Grima, P.; Tovar, R.; Bocaranda, P.; Delgado, G.E.; Contreras, J.E.; Mora, A.E.; Briceno, J.M.; Avila Godoy, R.; Fernandez, J.L.; Henao, J.A.; Macias, M.A.
2009-01-01
X-ray powder diffraction measurements and differential thermal analysis (DTA) were made on polycrystalline samples of the Cu 2 Cd 1-z Mn z SnSe 4 and Cu 2 Cd 1-z Fe z SnSe 4 alloy systems. The diffraction patterns were used to show the equilibrium conditions and to derive lattice parameter values. For Cu 2 Cd 0.8 Fe 0.2 SnSe 4 as well as for Cu 2 Cd 0.2 Fe 0.8 SnSe 4 the crystal structures were refined using the Rietveld method. It was found that the internal distortion parameter σ decreases as Cd is replaced by either Mn and/or Fe. For the Cu 2 Cd 1-z Mn z SnSe 4 and Cu 2 Cd 1-z Fe z SnSe 4 alloy systems, only two single solid phase fields, the tetragonal stannite α(I4-bar2m) and the wurtz-stannite δ (Pmn2 1 ) structures were found to occur in the diagram. In addition to the tetragonal stannite α phase extra X-ray diffraction lines due to MnSe and/or FeSe 2 were observed for as grown samples in the range 0.7 < z < 1.0. However, it was found that the amount of the extra phase decreased for the compressed samples.
Parimaladevi, P.; Srinivasan, K.
2014-09-01
Supersaturation dependent nucleation, size and morphology of alpha-lactose monohydrate (α-LM) crystals from aqueous solution were investigated by adopting two different crystallization methods, slow evaporation and fast evaporation, in the supersaturation range between σ=0.05 and 1.30. The induction period of nucleation is comparatively long in case of slow evaporation and is very short in case of fast evaporation process as the interconversion between α-L and β-L is uncontrollable in the former and is under control in the latter case. Moreover α-LM crystals with tomahawk morphology were obtained throughout the supersaturation range by slow evaporation method whereas crystals with tomahawk, triangular and needle-like morphologies were obtained in supersaturation ranges σ=0.05-0.5, σ=0.5-0.9 and σ=0.9-1.30 respectively by fast evaporation method. Experimentally observed nucleation parameters were verified with theoretically deuced values. It is realized that the fast evaporation method employed in the present study is found to be highly efficient in controlling the interconversion between α-L and β-L as well as in suppressing the inhibitory activity of β molecule on the nucleation and growth of α-LM crystals when compared to conventional slow evaporation method and is successful in producing the industrially preferred needle-like crystals at high supersaturation ranges.
Energy Technology Data Exchange (ETDEWEB)
Schaefer, Stefan [DESY (Germany). Neumann Inst. for Computing
2016-11-01
These configurations are currently in use in many on-going projects carried out by researchers throughout Europe. In particular this data will serve as an essential input into the computation of the coupling constant of QCD, where some of the simulations are still on-going. But also projects computing the masses of hadrons and investigating their structure are underway as well as activities in the physics of heavy quarks. As this initial project of gauge field generation has been successful, it is worthwhile to extend the currently available ensembles with further points in parameter space. These will allow to further study and control systematic effects like the ones introduced by the finite volume, the non-physical quark masses and the finite lattice spacing. In particular certain compromises have still been made in the region where pion masses and lattice spacing are both small. This is because physical pion masses require larger lattices to keep the effects of the finite volume under control. At light pion masses, a precise control of the continuum extrapolation is therefore difficult, but certainly a main goal of future simulations. To reach this goal, algorithmic developments as well as faster hardware will be needed.
Energy Technology Data Exchange (ETDEWEB)
Sharpe, J.; Salaun, F.; Hummel, D.; Moghrabi, A., E-mail: sharpejr@mcmaster.ca [McMaster University, Hamilton, ON (Canada); Nowak, M. [McMaster University, Hamilton, ON (Canada); Institut National Polytechnique de Grenoble, Phelma, Grenoble (France); Pencer, J. [McMaster University, Hamilton, ON (Canada); Canadian Nuclear Laboratories, Chalk River, ON, (Canada); Novog, D.; Buijs, A. [McMaster University, Hamilton, ON (Canada)
2015-07-01
Discrepancies in key lattice physics parameters have been observed between various deterministic (e.g. DRAGON and WIMS-AECL) and stochastic (MCNP, KENO) neutron transport codes in modeling previous versions of the Canadian SCWR lattice cell. Further, inconsistencies in these parameters have also been observed when using different nuclear data libraries. In this work, the predictions of k∞, various reactivity coefficients, and relative ring-averaged pin powers have been re-evaluated using these codes and libraries with the most recent 64-element fuel assembly geometry. A benchmark problem has been defined to quantify the dissimilarities between code results for a number of responses along the fuel channel under prescribed hot full power (HFP), hot zero power (HZP) and cold zero power (CZP) conditions and at several fuel burnups (0, 25 and 50 MW·d·kg{sup -1} [HM]). Results from deterministic (TRITON, DRAGON) and stochastic codes (MCNP6, KENO V.a and KENO-VI) are presented. (author)
Energy Technology Data Exchange (ETDEWEB)
Avram, C.N. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Gruia, A.S., E-mail: adigruia@yahoo.com [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Barb, A.M. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania)
2015-12-01
Calculations of the Cr{sup 3+} energy levels, spin-Hamiltonian parameters and vibrational spectra for the layered CrCl{sub 3} crystals are reported for the first time. The crystal field parameters and the energy level scheme were calculated in the framework of the Exchange Charge Model of crystal field. The spin-Hamiltonian parameters (zero-field splitting parameter D and g-factors) for Cr{sup 3+} ion in CrCl{sub 3} crystals were obtained using two independent techniques: i) semi-empirical crystal field theory and ii) density functional theory (DFT)-based model. In the first approach, the spin-Hamiltonian parameters were calculated from the perturbation theory method and the complete diagonalization (of energy matrix) method. The infrared (IR) and Raman frequencies were calculated for both experimental and fully optimized geometry of the crystal structure, using CRYSTAL09 software. The obtained results are discussed and compared with the experimental available data.
Diffusion in Coulomb crystals.
Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K
2011-07-01
Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions "hop" in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter Γ=175 to Coulomb parameters up to Γ=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.
International Nuclear Information System (INIS)
Jimenez-Saez, J C; Perez-MartIn, A M C; Jimenez-RodrIguez, J J
2007-01-01
The soft deposition of Cu and Au clusters on Au(001) and Cu(001) surfaces respectively is studied by constant-temperature molecular-dynamics simulations. The initial shape of the nanoclusters is icosahedral or truncated octahedral (Wulff type). Their number of atoms ranges between 12 and 1289 atoms. Bombardment energy is of the order of a few meV/atom. The atomic interactions are mimicked by a many-body potential based on the tightbinding model. The effect of the temperature as activation to get the complete epitaxy is analysed. We have found that Cu clusters manage to align their {002} planes with the substrate by increasing the temperature. However, there is not epitaxial growth in any case since the lattice becomes bcc or important stacking faults are generated. For Au clusters, the alignment of these planes is practically independent of the temperature
Yu, Tianbao; Huang, Jiehui; Liu, Nianhua; Yang, Jianyi; Liao, Qinghua; Jiang, Xiaoqing
2010-04-10
We propose and simulate a new kind of compact polarizing beam splitter (PBS) based on a photonic crystal ring resonator (PCRR) with complete photonic bandgaps. The two polarized states are separated far enough by resonant and nonresonant coupling between the waveguide modes and the microring modes. Some defect holes are utilized to control the beam propagation. The simulated results obtained by the finite-difference time-domain method show that high transmission (over 95%) is obtained and the polarization separation is realized with a length as short as 3.1 microm. The design of the proposed PBS can be flexible, thanks to the advantages of PCRRs.
International Nuclear Information System (INIS)
Goncharov, A.F.; Struzhkin, V.V.
2003-01-01
We overview recent high-pressure studies of high-temperature superconductor MgB 2 by Raman scattering technique combined with measurements of superconducting critical temperature T c and lattice parameters up to 57 GPa. An anomalously broadened Raman band at 620 cm -1 is observed and assigned to the in-plane boron stretching E 2g mode. It exhibits a large Grueneisen parameter indicating that the vibration is highly anharmonic. The pressure dependencies of the E 2g mode and T c reveal anomalies at 15-22 GPa (isotope dependent). The anharmonic character of the E 2g phonon mode, its anomalous pressure dependence, and also that for T c are interpreted as a result of a phonon-assisted Lifshitz electronic topological transition
Reichardt, J; Hess, M; Macke, A
2000-04-20
Multiple-scattering correction factors for cirrus particle extinction coefficients measured with Raman and high spectral resolution lidars are calculated with a radiative-transfer model. Cirrus particle-ensemble phase functions are computed from single-crystal phase functions derived in a geometrical-optics approximation. Seven crystal types are considered. In cirrus clouds with height-independent particle extinction coefficients the general pattern of the multiple-scattering parameters has a steep onset at cloud base with values of 0.5-0.7 followed by a gradual and monotonic decrease to 0.1-0.2 at cloud top. The larger the scattering particles are, the more gradual is the rate of decrease. Multiple-scattering parameters of complex crystals and of imperfect hexagonal columns and plates can be well approximated by those of projected-area equivalent ice spheres, whereas perfect hexagonal crystals show values as much as 70% higher than those of spheres. The dependencies of the multiple-scattering parameters on cirrus particle spectrum, base height, and geometric depth and on the lidar parameters laser wavelength and receiver field of view, are discussed, and a set of multiple-scattering parameter profiles for the correction of extinction measurements in homogeneous cirrus is provided.
International Nuclear Information System (INIS)
Drobychev, G.
2000-01-01
In the frame of this dissertation work scintillation properties of the lead tungstate crystals PWO) and possibilities of their use were studied foreseeing their application for electromagnetic calorimetry in extreme radiation environment conditions of new colliders. The results of this work can be summarized in the following way. 1. A model of the scintillations origin in the lead tungstate crystals which includes processes influencing on the crystals radiation hardness and presence of slow components in scintillations was developed. 2. An analysis of the influences of the PWO scintillation properties changes on the parameters of the electromagnetic calorimeter was done. 3. Methods of the light collection from the large scintillation elements of complex shape made of the birefringent scintillation crystal with high refraction index and low light yield in case of signal registration by a photodetector with sensitive surface small in compare with the output face of scintillator were Studied. 4. Physical principles of the methodology of the scintillation crystals certification during their mass production foreseeing their installation into a calorimeter electromagnetic were developed. Correlations between the results of measurements of the PWO crystals parameters by different methods were found. (author)
International Nuclear Information System (INIS)
Creutz, M.
1983-04-01
In the last few years lattice gauge theory has become the primary tool for the study of nonperturbative phenomena in gauge theories. The lattice serves as an ultraviolet cutoff, rendering the theory well defined and amenable to numerical and analytical work. Of course, as with any cutoff, at the end of a calculation one must consider the limit of vanishing lattice spacing in order to draw conclusions on the physical continuum limit theory. The lattice has the advantage over other regulators that it is not tied to the Feynman expansion. This opens the possibility of other approximation schemes than conventional perturbation theory. Thus Wilson used a high temperature expansion to demonstrate confinement in the strong coupling limit. Monte Carlo simulations have dominated the research in lattice gauge theory for the last four years, giving first principle calculations of nonperturbative parameters characterizing the continuum limit. Some of the recent results with lattice calculations are reviewed
International Nuclear Information System (INIS)
Hasenfratz, P.
1983-01-01
The author presents a general introduction to lattice gauge theories and discusses non-perturbative methods in the gauge sector. He then shows how the lattice works in obtaining the string tension in SU(2). Lattice QCD at finite physical temperature is discussed. Universality tests in SU(2) lattice QCD are presented. SU(3) pure gauge theory is briefly dealt with. Finally, fermions on the lattice are considered. (Auth.)
Theoretical explanation of EPR parameters for Cu{sup 2+} ion in TiO{sub 2} crystal
Energy Technology Data Exchange (ETDEWEB)
Dong, H.N. [Institute of Applied Physics and College of Electronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 (China); Wu, S.Y. [International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 (China); Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054 (China); Li, P. [Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China)
2004-07-01
The EPR parameters anisotropic g-factors g{sub x}, g{sub y} and g{sub z} for Cu{sup 2+} ion and hyperfine structure constants A{sub x}, A{sub y} and A{sub z} for {sup 63}Cu{sup 2+} and {sup 65}Cu{sup 2+} isotopes in rutile (TiO{sub 2}) crystal are calculated by the method of diagonalizing the full Hamiltonian matrix. The crystal-field parameters contact with the crystal structure by the aid of the superposition model. The calculated results are in reasonable agreement with the observed values. The results are discussed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Directory of Open Access Journals (Sweden)
Yun-ah Han
2013-03-01
Full Text Available The effects of structural design parameters on the performance of nano-replicated photonic crystal (PC label-free biosensors were examined by the analysis of simulated reflection spectra of PC structures. The grating pitch, duty, scaled grating height and scaled TiO2 layer thickness were selected as the design factors to optimize the PC structure. The peak wavelength value (PWV, full width at half maximum of the peak, figure of merit for the bulk and surface sensitivities, and surface/bulk sensitivity ratio were also selected as the responses to optimize the PC label-free biosensor performance. A parametric study showed that the grating pitch was the dominant factor for PWV, and that it had low interaction effects with other scaled design factors. Therefore, we can isolate the effect of grating pitch using scaled design factors. For the design of PC-label free biosensor, one should consider that: (1 the PWV can be measured by the reflection peak measurement instruments, (2 the grating pitch and duty can be manufactured using conventional lithography systems, and (3 the optimum design is less sensitive to the grating height and TiO2 layer thickness variations in the fabrication process. In this paper, we suggested a design guide for highly sensitive PC biosensor in which one select the grating pitch and duty based on the limitations of the lithography and measurement system, and conduct a multi objective optimization of the grating height and TiO2 layer thickness for maximizing performance and minimizing the influence of parameter variation. Through multi-objective optimization of a PC structure with a fixed grating height of 550 nm and a duty of 50%, we obtained a surface FOM of 66.18 RIU−1 and an S/B ratio of 34.8%, with a grating height of 117 nm and TiO2 height of 210 nm.
Ju, Jonghyun; Han, Yun-ah; Kim, Seok-min
2013-03-07
The effects of structural design parameters on the performance of nano-replicated photonic crystal (PC) label-free biosensors were examined by the analysis of simulated reflection spectra of PC structures. The grating pitch, duty, scaled grating height and scaled TiO2 layer thickness were selected as the design factors to optimize the PC structure. The peak wavelength value (PWV), full width at half maximum of the peak, figure of merit for the bulk and surface sensitivities, and surface/bulk sensitivity ratio were also selected as the responses to optimize the PC label-free biosensor performance. A parametric study showed that the grating pitch was the dominant factor for PWV, and that it had low interaction effects with other scaled design factors. Therefore, we can isolate the effect of grating pitch using scaled design factors. For the design of PC-label free biosensor, one should consider that: (1) the PWV can be measured by the reflection peak measurement instruments, (2) the grating pitch and duty can be manufactured using conventional lithography systems, and (3) the optimum design is less sensitive to the grating height and TiO2 layer thickness variations in the fabrication process. In this paper, we suggested a design guide for highly sensitive PC biosensor in which one select the grating pitch and duty based on the limitations of the lithography and measurement system, and conduct a multi objective optimization of the grating height and TiO2 layer thickness for maximizing performance and minimizing the influence of parameter variation. Through multi-objective optimization of a PC structure with a fixed grating height of 550 nm and a duty of 50%, we obtained a surface FOM of 66.18 RIU-1 and an S/B ratio of 34.8%, with a grating height of 117 nm and TiO2 height of 210 nm.
Electronic and Structural Parameters of Phosphorus-Oxygen Bonds in Inorganic Phosphate Crystals
Atuchin, V. V.; Kesler, V. G.; Pervukhina, N. V.
Wide set of experimental results on binding energy of photoelectrons emitted from P 2p, P 2s, and O 1s core levels has been observed for inorganic phosphate crystals and the parameters were compared using energy differences Δ(O 1s - P 2p) and Δ (O 1s - P 2s) as most robust characteristics. Linear dependence of the binding energy difference on mean chemical bond length L(P-O) between phosphorus and oxygen atoms has been found. The functions are of the forms: Δ (O 1s - P 2p) (eV) = 375.54 + 0.146 · L(P-O) (pm) and Δ (O 1s - P 2s) (eV) = 320.77 + 0.129 · L(P-O) (pm). The dependencies are general for inorganic phosphates and may be used in quantitative component analysis of X-ray photoemission spectra of complex oxide compounds including functional groups with different coordination of P and O atoms.
Cocozzella, N; Majni, G; Paone, N; Rinaldi, D T
2001-01-01
Scintillating crystals are widely used as detectors in radiographic systems, computerized axial tomography devices and in calorimeters employed in high-energy physics. This paper results from a project motivated by the development of the CMS calorimeter at CERN, which will make use of a large number of scintillating crystals. In order to prevent crystals from breaking because of internal residual stress, a quality control system based on optic inspection of interference fringe patterns was developed. The principle of measurement procedures was theoretically modelled, and then a dedicated polariscope was designed and built, in order to observe the crystals under induced stresses or to evaluate the residual internal stresses. The results are innovative and open a new perspective for scintillating crystals quality control: the photoelastic constant normal to the optic axis of the lead tungstate crystals (PbWO sub 4) was measured, and the inspection procedure developed is applicable to mass production, not only t...
A study on the microstructural parameters of 550 keV electron irradiated Lexan polymer films
International Nuclear Information System (INIS)
Hareesh, K.; Pramod, R.; Petwal, V. C.; Dwivedi, Jishnu; Sangappa; Sanjeev, Ganesh
2012-01-01
Lexan polymer films irradiated with 550 keV Electron Beam (EB) were characterized using Wide Angle Xray Scattering (WAXS) data to study the microstructural parameters. The crystal imperfection parameters like crystal size , lattice strain (g in %) and enthalpy (α) have been determined by Line Profile Analysis (LPA) using Fourier method of Warren.
Li, Feng; He, Menghui; Zhang, Xuedian; Chang, Min; Wu, Zhizheng; Liu, Zheng; Chen, Hua
2018-05-01
A high birefringence and ultra-high nonlinearity photonic crystal fiber (PCF) is proposed, which is composed of an elliptical As2Se3-doped core and an inner cladding with hexagonal lattice. Optical properties of the PCF are simulated by the full-vector finite element method. The simulation results show that the high birefringence of ∼0.33, ultra-high-nonlinearity coefficient of 300757 W-1km-1 and the low confinement loss can be achieved in the proposed PCF simultaneously at the wavelength of 1.55 μm. Furthermore, by comparison with the other two materials (80PbO•20Ga2O3, As2S3) filled in the core, the As2Se3-doped PCF is found to have the highest birefringence and nonlinearity due to its higher refractive index and nonlinear refractive index. The flattened dispersion feature, as well as the low confinement loss of the proposed PCF structure make it suitable as a wide range of applications, such as the coherent optical communications, polarization-maintaining and nonlinear optics, etc.
Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5.
Gutmann, M J; Refson, K; Zimmermann, M V; Swainson, I P; Dabkowski, A; Dabkowska, H
2013-08-07
Single-crystal diffuse scattering data have been collected at room temperature on synthetic titanite using both neutrons and high-energy x-rays. A simple ball-and-springs model reproduces the observed diffuse scattering well, confirming its origin to be primarily due to thermal motion of the atoms. Ab initio phonons are calculated using density-functional perturbation theory and are shown to reproduce the experimental diffuse scattering. The observed diffuse x-ray and neutron scattering patterns are consistent with a summation of mode frequencies and displacement eigenvectors associated with the entire phonon spectrum, rather than with a simple, short-range static displacement. A band gap is observed between 600 and 700 cm(-1) with only two modes crossing this region, both associated with antiferroelectric Ti-O motion along a. One of these modes (of Bu symmetry), displays a large LO-TO mode-splitting (562-701.4 cm(-1)) and has a dominant component coming from Ti-O bond-stretching and, thus, the mode-splitting is related to the polarizability of the Ti-O bonds along the chain direction. Similar mode-splitting is observed in piezo- and ferroelectric materials. The calculated phonon dispersion model may be of use to others in future to understand the phase transition at higher temperatures, as well as in the interpretation of measured phonon dispersion curves.
Energy Technology Data Exchange (ETDEWEB)
Anoardo, E.; Grinberg, F.; Vilfan, M.; Kimmich, R
2004-02-16
We present a study of the molecular dynamics in an octylcyanobiphenyl (8CB)-Aerosil complex above the bulk isotropization temperature. Using proton nuclear magnetic relaxation experiments in the laboratory frame (T{sub 1}{sup -1}) and in the rotating-frame (T{sub 1{rho}}{sup -1}), we found a notable increase of the relaxation rates in the kHz frequency range as compared to the bulk 8CB liquid crystal at the same temperature. The field-cycling technique was used for the laboratory frame experiments while a conventional apparatus was used for the rotating frame method. The observed behavior is analyzed with the aid of Monte Carlo simulations on the basis of a two-phase fast-exchange model distinguishing surface-ordered and bulk phases. Two processes affecting the low frequency relaxation could be identified: reorientation mediated by translational displacements, accounting for molecular reorientations, and exchange losses of molecules from the surface to the bulk.
International Nuclear Information System (INIS)
Lechner, R.T.; Springholz, G.; Stangl, J.; Raab, A.; Bauer, G.; Schuelli, T.U.; Holy, V.; Metzger, T.H.
2004-01-01
Three dimensional (3D) quantum dot structures can be obtained, e.g., by the growth of self-assembled quantum dot multilayers in which vertically and laterally ordered dot superstructures are formed as a result of the elastic interlayer dot interactions between the dots. This not only results in a significant narrowing of the size distribution, but different 3D interlayer correlations can be obtained by changes in the spacer thickness, as has been demonstrated for the PbSe/PbEuTe quantum dot material system. Apart from microscopic techniques, x-ray diffraction is a very powerful tool to characterize the ordering in such 3D assembled quantum dot structures. However, the analysis of the diffraction spectra is usually complicated by the weak scattering contrast between the self-assembled quantum dots and the surrounding matrix material. In the present work, we therefore employ anomalous x-ray diffraction with synchrotron radiation to drastically enhance the chemical contrast in such multilayers by tuning the wavelength close to an inner shell absorption resonance. This technique is applied to determine the ordering of differently stacked self-assembled PbSe quantum dot lattices fabricated by molecular beam epitaxy. In this case, the x-ray wavelength is tuned to the Pb M-shell at 5.1 Aato enhance the scattering contrast between the PbSe dots and the matrix material in comparison to the results obtained using conventional x-ray wavelengths around 1.5 Aa. As a result, it is shown that the lateral ordering is significantly better for 3D trigonal PbSe dot superlattices as compared to those with 3D hexagonal dot arrangement. (author)
Piezoelectricity and pyroelectricity in polyvinylidene fluoride - Influence of the lattice structure
Purvis, C. K.; Taylor, P. L.
1983-01-01
Piezoelectric and pyroelectric responses of beta-phase (Phase I) polyvinylidene fluoride are predicted for a model system of polarizable point dipoles. The model incorporates the influence of the orthorhombic crystal structure by including the dependence of the internal electric field on the lattice parameters. Strong anisotropy in the piezoelectric response under uniaxial stress is predicted as a consequence of the orthorhombic lattice structure. Predictions are found to be in reasonable agreement with room-temperature experimental data.
Energy Technology Data Exchange (ETDEWEB)
NONE
1997-10-31
This research project aims to establish a technique for crystal growth using pressure as a principal control parameter, and combining it with a microgravity condition, to develop a novel process material fabrication. Since the solubility of materials depends on pressure, it is possible to control a supersaturated condition for crystal growth by changing pressure. The growth condition can be controlled precisely, which is not possible by conventional methods that vary temperature and other factors. On the other hand, because a concentration diffusing field is formed autonomically around crystals in association with their growth, density convection is generated under gravity as a result of difference in the concentrations, making the growth conditions severely complex and uncontrollable. Ideal crystal growth condition control may be possible if the pressure control is performed under micro-gravity by which generation of the density convection can be suppressed. Realization has been achieved on in-situ observation by using high-magnification microscope which uses a diamond anvil cell, development of a hydraulic type optic pressure cell, and a high- speed crystal growing technology by means of pressure control utilizing the cell. New findings were also obtained on effects of pressure on crystal forms, and the pressure induced solid phase transfer mechanism. 67 refs., 49 figs., 3 tabs.
Attar, M.; Karrech, A.; Regenauer-Lieb, K.
2014-05-01
The free vibration of a shear deformable beam with multiple open edge cracks is studied using a lattice spring model (LSM). The beam is supported by a so-called two-parameter elastic foundation, where normal and shear foundation stiffnesses are considered. Through application of Timoshenko beam theory, the effects of transverse shear deformation and rotary inertia are taken into account. In the LSM, the beam is discretised into a one-dimensional assembly of segments interacting via rotational and shear springs. These springs represent the flexural and shear stiffnesses of the beam. The supporting action of the elastic foundation is described also by means of normal and shear springs acting on the centres of the segments. The relationship between stiffnesses of the springs and the elastic properties of the one-dimensional structure are identified by comparing the homogenised equations of motion of the discrete system and Timoshenko beam theory.
International Nuclear Information System (INIS)
Benedict, U.
1977-01-01
The Relative Lattice Parameter Difference (RLPD) is defined for a solute element with respect to cubic carbides and nitrides of uranium and plutonium as solvents. Rules are given for the relationship between the solubility and the RLPD. NaCl type monocarbides with RLPD's from -10.2% to +7.8% are completely miscible with UC and PuC. NaCl type mononitrides with RLPD's from -7.5% to +8.5% are completely miscible with UN and PuN. The solubility in the sesquicarbides increases with decreasing RPLD and becomes complete in Pu 2 C 3 at RLPD = +4%, and in U 2 C 3 at RLPD approximately +1.5%. Solubilities are predicted on the basis of these rules for the cases where no experimental results are available
International Nuclear Information System (INIS)
Ohmichi, Toshihiko; Arai, Yasuo
1992-01-01
The lattice parameters of NaCl type uranium, neptunium and plutonium compounds are analyzed using Pauling equation. The numbers of bonding electrons and localized electrons of the compounds are calculated using the single bond radius by Pauling for metalloids and assumed ones for the actinides. The number of bonding electrons per unit bonding length can be correlated linearly with the uranium compounds. The number of localized electrons is found to have a speculative relation with magnetic properties, in particular magnetic moments in ordered state; excluding some compounds, the magnetic moments increase at a gradient of 45 degrees with increasing localized electrons in the range up to about 2.5 and then decrease to zero value roughly at a same gradient with increasing localized electrons. (author)
Energy Technology Data Exchange (ETDEWEB)
Silva, F.T. da; Nunes, M.A.M. [Universidade Federal do Rio Grande do Norte (PPGCEM/UFRN), Natal (Brazil). Programa de Pos-Graduacao em Ciencia e Engenharia de Materiais; Oliveira, R.M.V. de; Silva, G.G. da [Instituto Federal do Rio Grande do Norte (IFRN), Natal (Brazil); Souza, C.P. de; Gomes, U.U. [Universidade Federal do Rio Grande do Norte (UFRN), Natal (Brazil)
2010-07-01
The tungsten carbide (WC) has wide application due to its properties like high melting point, high hardness, wear resistance, oxidation resistance and good electrical conductivity. The microstructural characteristics of the starting powders influences the final properties of the carbide. In this context, the use of nanoparticle powders is an efficient way to improve the final properties of the WC. The high energy milling stands out from other processes to obtain nanometric powders due to constant microstructural changes caused by this process. Therefore, the objective is to undertake an analysis of microstructural characteristics on the crystallite size and microdeformations of the crystal lattice using the technique of X-ray diffraction (XRD) using the Rietveld refinement. The results show an efficiency of the milling process to reduce the crystallite size, leading to a significant deformation in the crystal lattice of WC from 5h milling. (author)
Phenomenology Using Lattice QCD
Gupta, R.
2005-08-01
This talk provides a brief summary of the status of lattice QCD calculations of the light quark masses and the kaon bag parameter BK. Precise estimates of these four fundamental parameters of the standard model, i.e., mu, md, ms and the CP violating parameter η, help constrain grand unified models and could provide a window to new physics.
Elimination of spurious lattice fermion solutions and noncompact lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Lee, T.D.
1997-09-22
It is well known that the Dirac equation on a discrete hyper-cubic lattice in D dimension has 2{sup D} degenerate solutions. The usual method of removing these spurious solutions encounters difficulties with chiral symmetry when the lattice spacing l {ne} 0, as exemplified by the persistent problem of the pion mass. On the other hand, we recall that in any crystal in nature, all the electrons do move in a lattice and satisfy the Dirac equation; yet there is not a single physical result that has ever been entangled with a spurious fermion solution. Therefore it should not be difficult to eliminate these unphysical elements. On a discrete lattice, particle hop from point to point, whereas in a real crystal the lattice structure in embedded in a continuum and electrons move continuously from lattice cell to lattice cell. In a discrete system, the lattice functions are defined only on individual points (or links as in the case of gauge fields). However, in a crystal the electron state vector is represented by the Bloch wave functions which are continuous functions in {rvec {gamma}}, and herein lies one of the essential differences.
Peithmann, K.; Eversheim, P.-D.; Goetze, J.; Haaks, M.; Hattermann, H.; Haubrich, S.; Hinterberger, F.; Jentjens, L.; Mader, W.; Raeth, N. L.; Schmid, H.; Zamani-Meymian, M.-R.; Maier, K.
2011-10-01
Ferroelectric lithium niobate crystals offer a great potential for applications in modern optics. To provide powerful optical components, tailoring of key material parameters, especially of the refractive index n and the ferroelectric domain landscape, is required. Irradiation of lithium niobate crystals with accelerated ions causes strong structured modifications in the material. The effects induced by low-mass, high-energy ions (such as 3He with 41 MeV, which are not implanted, but transmit through the entire crystal volume) are reviewed. Irradiation yields large changes of the refractive index Δn, improved domain engineering capability within the material along the ion track, and waveguiding structures. The periodic modification of Δn as well as the formation of periodically poled lithium niobate (PPLN) (supported by radiation damage) is described. Two-step knock-on displacement processes, 3He→Nb and 3He→O causing thermal spikes, are identified as origin for the material modifications.
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
International Nuclear Information System (INIS)
Babaei pour, M.; Ross, D.K.
2005-01-01
The variation of the lattice parameters of Bi-2212 has been measured using a high-temperature neutron diffraction technique. The samples have been doped with oxygen at different pressures from 2 to 400 mbar and at different temperatures from room temperature to 750 deg. C. It was found that the lattice parameters of Bi-2212 were dependent on temperature and oxygen content, increasing with temperature but decreasing with oxygen content. The values derived for the thermal expansion coefficient in an oxygen partial pressure of 400 mbar were compared with previous data from powder diffraction measurements at comparable oxygen pressure
AOM reconciling of crystal field parameters for UCl 3, UBr 3, UI 3 series
Gajek, Z.; Mulak, J.
1990-07-01
Available inelastic neutron scattering interpretations of crystal field effect in the uranium trihalides have been verified in terms of Angular Overlap Model. For UCl 3 a good reconciling of both INS and optical interpretations of crystal field effect has been obtained. On the contrary, the parameterizations for UBr 3 and UI 3 were found to be highly artificial and suggestion is given to experimentalists to reinterpret their INS spectra.
AOM reconciling of crystal field parameters for UCl3, UBr3, Ul3 series
International Nuclear Information System (INIS)
Gajek, Z.; Mulak, J.
1990-01-01
Available inelastic neutron scattering interpretations of crystal field effect in the uranium trihalides have been verified in terms of Angular Overlap Model. For UCl 3 a good reconciling of both INS and optical interpretations of crystal field effect has been obtained. On the contrary, the parameterizations for UBr 3 and UI 3 were found to be highly artificial and suggestion is given to experimentalists to reinterpret their INS spectra
'Ionic crystals' consisting of trinuclear macrocations and ...
Indian Academy of Sciences (India)
T Arumuganathan
)(ClCH2COO)6(H2O)3]4. [SiW12O40] ... solid state properties to obtain new materials in appli- ... Reflections Collected/unique ... covalent bonds in the relevant crystal lattice having ...... the relevant parameters are given in Tables 5 and 6,.
Lattice parameters values and phase diagram for the Cu2Zn1-zFezGeSe4 alloy system
International Nuclear Information System (INIS)
Caldera, D.; Quintero, M.; Morocoima, M.; Quintero, E.; Grima, P.; Marchan, N.; Moreno, E.; Bocaranda, P.; Delgado, G.E.; Mora, A.E.; Briceno, J.M.; Fernandez, J.L.
2008-01-01
X-ray powder diffraction and differential thermal analysis (DTA) measurements were made on polycrystalline samples of the Cu 2 Zn 1-z Fe z GeSe 4 alloy system. The diffraction patterns were used to show the equilibrium conditions and to estimate crystalline parameter values. It was found that, at room temperature, a single phase solid solution with the tetragonal stannite α structure (I4-bar2m) occurs across the whole composition range. The DTA thermograms were used to construct the phase diagram of the Cu 2 Zn 1-z Fe z GeSe 4 alloy system. It was confirmed that the Cu 2 ZnGeSe 4 compound melts incongruently. It was observed that undercooling effects occur for samples with z > 0.9
Vacancies in quantal Wigner crystals near melting
International Nuclear Information System (INIS)
Barraza, N.; Colletti, L.; Tosi, M.P.
1999-04-01
We estimate the formation energy of lattice vacancies in quantal Wigner crystals of charged particles near their melting point at zero temperature, in terms of the crystalline Lindemann parameter and of the static dielectric function of the fluid phase near freezing. For both 3D and 2D crystals of electrons our results suggest the presence of vacancies in the ground state at the melting density. (author)
Shah, S. M.; Crawshaw, J. P.; Gray, F.; Yang, J.; Boek, E. S.
2017-06-01
In the last decade, the study of fluid flow in porous media has developed considerably due to the combination of X-ray Micro Computed Tomography (micro-CT) and advances in computational methods for solving complex fluid flow equations directly or indirectly on reconstructed three-dimensional pore space images. In this study, we calculate porosity and single phase permeability using micro-CT imaging and Lattice Boltzmann (LB) simulations for 8 different porous media: beadpacks (with bead sizes 50 μm and 350 μm), sandpacks (LV60 and HST95), sandstones (Berea, Clashach and Doddington) and a carbonate (Ketton). Combining the observed porosity and calculated single phase permeability, we shed new light on the existence and size of the Representative Element of Volume (REV) capturing the different scales of heterogeneity from the pore-scale imaging. Our study applies the concept of the 'Convex Hull' to calculate the REV by considering the two main macroscopic petrophysical parameters, porosity and single phase permeability, simultaneously. The shape of the hull can be used to identify strong correlation between the parameters or greatly differing convergence rates. To further enhance computational efficiency we note that the area of the convex hull (for well-chosen parameters such as the log of the permeability and the porosity) decays exponentially with sub-sample size so that only a few small simulations are needed to determine the system size needed to calculate the parameters to high accuracy (small convex hull area). Finally we propose using a characteristic length such as the pore size to choose an efficient absolute voxel size for the numerical rock.
Directory of Open Access Journals (Sweden)
Abhijit Banerjee
2012-12-01
Full Text Available Zn-ferrite nanoparticles were synthesized at room temperature by mechanical alloying the stoichiometric (1:1 mol% mixture of ZnO and α-Fe2O3 powder under open air. Formation of both normal and inverse spinel ferrite phases was noticed after 30 minutes and 2.5 hours ball milling respectively and the content of inverse spinel phase increased with increasing milling time. The phase transformation kinetics towards formation of ferrite phases and microstructure characterization of ball milled ZnFe2O4 phases was primarily investigated by X-ray powder diffraction pattern analysis. The relative phase abundances of different phases, crystallite size, r.m.s. strain, lattice parameter change etc. were estimated from the Rietveld powder structure refinement analysis of XRD data. Positron annihilation lifetime spectra of all ball milled samples were deconvoluted with three lifetime parameters and their variation with milling time duration was explained with microstructural changes and formation of different phases with increase of milling time duration.
Wang, Moo-Chin; Hon, Min-Hsiung; Chen, Hui-Ting; Yen, Feng-Lin; Hung, I.-Ming; Ko, Horng-Huey; Shih, Wei-Jen
2013-07-01
The effects of process parameters on the crystallization and morphology of hydroxyapatite (Ca10(PO4)6(OH)2, HA) powders synthesized from dicalcium phosphate dihydrate (CaHPO4·2H2O, DCPD) using a hydrolysis method have been investigated. X-ray diffraction (XRD), Fourier-transform infrared (FT-IR) spectra, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and selected area electron diffraction (SAED) were used to characterize the synthesized powders. When DCPD underwent hydrolysis in 2.5 NaOH solution (Na(aq)) at 303 K to 348 K (30 °C to 75 °C) for 1 hour, the XRD results revealed that HA was obtained for all the as-dried samples. The SEM morphology of the HA powders for DCPD hydrolysis produced at 348 K (75 °C) shows regular alignment and a short rod shape with a size of 200 nm in length and 50 nm in width. With DCPD hydrolysis in 2.5 M NaOH(aq) holding at 348 K (75 °C) for 1 to 24 hours, XRD results demonstrated that all samples were HA and no other phases could be detected. Moreover, the XRD results also show that all the as-dried powders still maintained the HA structure when DCPD underwent hydrolysis in 0.1 to 5 M NaOH(aq) at 348 K (75 °C) for 1 hour. Otherwise, the full transformation from HA to octa-calcium phosphate (OCP, Ca8H2(PO4)6·5H2O) occurred when hydrolysis happened in 10 M NaOH(aq). FT-IR spectra analysis revealed that some carbonated HA (Ca10(PO4)6(CO3), CHA) had formed. The SEM morphology results show that the 60 to 65 nm width of the uniformly long rods with regular alignment formed in the HA powder aggregates when DCPD underwent hydrolysis in 2.5 M NaOH(aq) at 348 K (75 °C) for 1 hour.
International Nuclear Information System (INIS)
Pecchia, Marco; Vasiliev, Alexander; Leray, Olivier; Ferroukhi, Hakim; Pautz, Andreas
2015-01-01
A new methodology, referred to as manufacturing and technological parameters uncertainty quantification (MTUQ), is under development at Paul Scherrer Institut (PSI). Based on uncertainty and global sensitivity analysis methods, MTUQ aims at advancing state-of-the-art for the treatment of geometrical/material uncertainties in light water reactor computations, using the MCNPX Monte Carlo neutron transport code. The development is currently focused primarily on criticality safety evaluations (CSE). In that context, the key components are a dedicated modular interface with the MCNPX code and a user-friendly interface to model functional relationship between system variables. A unique feature is an automatic capability to parameterize variables belonging to so-called “repeated structures” such as to allow for perturbations of each individual element of a given system modelled with MCNPX. Concerning the statistical analysis capabilities, these are currently implemented through an interface with the ROOT platform to handle the random sampling design. This paper presents the current status of the MTUQ methodology development and a first assessment of an ongoing organisation for economic cooperation and development/nuclear energy agency benchmark dedicated to uncertainty analyses for CSE. The presented results illustrate the overall capabilities of MTUQ and underline its relevance in predicting more realistic results compared to a methodology previously applied at PSI for this particular benchmark. (author)
Effect of an azo dye (DR1) on the dielectric parameters of a nematic liquid crystal system
International Nuclear Information System (INIS)
Ozder, S.; Okutan, M.; Koeysal, O.; Goektas, H.; San, S.E.
2007-01-01
The dielectric parameters and relaxation properties of azo dye (DR1) doped E7 and pure E7 liquid crystal (LC) have been investigated in a wide frequency range of 10 k-10 MHz through the dielectric spectroscopy method at room temperature. Dielectric anisotropy (Δε) property of the LC changes from the positive type to negative type and dielectric anisotropy values decrease with doping of DR1. The relaxation frequency f r of E7 and E7/DR1 LC was calculated by means of Cole-Cole plots. Influence of bias voltage on the dielectric parameters has also been investigated
International Nuclear Information System (INIS)
Masalov, Anatolii V; Chudnovsky, Aleksandr V
2004-01-01
It is shown that the finite thickness of the second-harmonic crystal distorts the results of measurements in nonlinear autocorrelators intended for measuring the durations and fields of femtosecond light pulses mainly due to dispersive broadening (or compression) of the pulses being measured, as well as due to the group velocity mismatch between the fundamental and sum-frequency pulses. The refractive index dispersion of the crystal, scaled by half its thickness, distorts the pulse duration to a certain extent depending on its initial chirp and thus determines the width of the energy distribution recorded in the autocorrelator. As the crystal thickness increases, the group velocity mismatch leads to a transformation of the recorded distribution from the correlation function of intensity to the squared modulus of the field correlation function. In the case of Gaussian pulses, such a transformation does not affect significantly the recorded distribution. Errors of pulse duration measurements are estimated. (nonlinear optical phenomena)
International Nuclear Information System (INIS)
Pereira, L.; Barquinha, P.; Fortunato, E.; Martins, R.
2005-01-01
In this work, metal induced crystallization using nickel was employed to obtain polycrystalline silicon by crystallization of amorphous films for thin film transistor applications. The devices were produced through only one lithographic process with a bottom gate configuration using a new gate dielectric consisting of a multi-layer of aluminum oxide/titanium oxide produced by atomic layer deposition. The best results were obtained for TFTs with the active layer of poly-Si crystallized for 20 h at 500 deg. C using a nickel layer of 0.5 nm where the effective mobility is 45.5 cm 2 V -1 s -1 . The threshold voltage, the on/off current ratio and the sub-threshold voltage are, respectively, 11.9 V, 5.55x10 4 and 2.49 V/dec
Satoh, Katsuhiko
2013-03-07
Thermodynamic parameter Γ and thermodynamic scaling parameter γ for low-frequency relaxation time, which characterize flip-flop motion in a nematic phase, were verified by molecular dynamics simulation with a simple potential based on the Maier-Saupe theory. The parameter Γ, which is the slope of the logarithm for temperature and volume, was evaluated under various conditions at a wide range of temperatures, pressures, and volumes. To simulate thermodynamic scaling so that experimental data at isobaric, isothermal, and isochoric conditions can be rescaled onto a master curve with the parameters for some liquid crystal (LC) compounds, the relaxation time was evaluated from the first-rank orientational correlation function in the simulations, and thermodynamic scaling was verified with the simple potential representing small clusters. A possibility of an equivalence relationship between Γ and γ determined from the relaxation time in the simulation was assessed with available data from the experiments and simulations. In addition, an argument was proposed for the discrepancy between Γ and γ for some LCs in experiments: the discrepancy arises from disagreement of the value of the order parameter P2 rather than the constancy of relaxation time τ1(*) on pressure.
Vetter, Ulrich; Nijjar, Anmol S; Zandi, Bahram; Öhl, Gregor; Wahl, Ulrich; De Vries, Bart; Hofsäss, Hans; Dietrich, Marc
2006-01-01
We report a detailed crystal field analysis of Pm3+ and Sm3+ as well as lattice location studies of 147Pm and 147Nd in 2H-aluminum nitride (w-AlN). The isotopes of mass 147 were produced by nuclear fission and implanted at an energy of 60 keV. The decay chain of interest in this work is 147Nd→147Pm→147Sm (stable). Lattice location studies applying the emission channeling technique were carried out using the β− particles and conversion electrons emitted in the radioactive decay of 147Nd→147Pm. The samples were investigated as implanted, and also they were investigated after annealing to temperatures of 873 K as well as 1373 K. The main fraction of about 60% of both 147Pm as well as 147Nd atoms was located on substitutional Al sites in the AlN lattice; the remainder of the ions were located randomly within the AlN lattice. Following radioactive decay of 147Nd, the cathodoluminescence spectra of Pm3+ and Sm3+ were obtained between 500 nm and 1050 nm at sample temperatures between 12 K and 300 K. High-re...
Energy Technology Data Exchange (ETDEWEB)
Louis-Achille, V
1999-07-01
Studies of natural and synthetic apatites allow to propose such crystals as matrix for nuclear waste storage. The neodymium substituted britholite, Ca{sub 9}Nd(PO{sub 4}){sub 5}(SiO{sub 4})F{sub 2}. is a model for the trivalent actinide storage Neodymium can be substituted in two types of sites. The aim of this thesis is to compare the chemical nature of this two sites in fluoro-apatite Ca{sub 9}(PO{sub 4}){sub 6}F{sub 2} and then in britholite, using ab initio atomistic modeling. Two approaches are used: one considers the infinite crystals and the second considers clusters. The calculations of the electronic structure for both were performed using Kohn and Sham density functional theory in the local approximation. For solids, pseudopotentials were used, and wave functions are expanded in plane waves. For clusters, a frozen core approximation was used, and the wave functions are expanded in a linear combination of Slater type atomic orbitals. The pseudopotential is semi-relativistic for neodymium, and the Hamiltonian is scalar relativistic for the clusters. The validation of the solid approach is performed using two test cases: YPO{sub 4} and ScPO{sub 4}. Two numerical tools were developed to compute electronic deformation density map, and calculate partial density of stases. A full optimisation of the lattice parameters with a relaxation of the atomic coordinates leads to correct structural and thermodynamic properties for the fluoro-apatite, compared to experience. The electronic deformation density maps do not show any significant differences. between the two calcium sites. but Mulliken analysis on the solid and on the clusters point out the more ionic behavior of the calcium in site 2. A neodymium substituted britholite is then studied. Neodymium location only induces local modifications in; the crystalline structure and few changes in the formation enthalpy. The electronic study points out an increase of the covalent character the bonding involving neodymium
International Nuclear Information System (INIS)
Chadderton, L.T.; Johnson, E.; Wohlenberg, T.
1976-01-01
Void lattices in metals apparently owe their stability to elastically anisotropic interactions. An ordered array of voids on the anion sublattice in fluorite does not fit so neatly into this scheme of things. Crowdions may play a part in the formation of the void lattice, and stability may derive from other sources. (Auth.)
DEFF Research Database (Denmark)
Nikolaev, Ivan S.; Lodahl, Peter; Vos, Willem L.
2008-01-01
We have investigated the dynamics of spontaneous emission from dye molecules embedded in opal photonic crystals. Fluorescence lifetimes of Rhodamine 6G (R6G) dye were measured as a function of both optical frequency and crystal lattice parameter of the polystyrene opals. Due to the broad...
X-ray diffraction studies of NbTe 2 single crystal
Indian Academy of Sciences (India)
The composition of the grown crystals was confirmed on the basis of energy dispersive analysis by X-ray (EDAX) and remaining structural characterization was also accomplished by X-ray diffraction (XRD) studies. Lattice parameters, volume and X-ray density have been carried out for the grown crystals. The particle size ...
International Nuclear Information System (INIS)
Randjbar-Daemi, S.
1995-12-01
The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if Γ/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs
Energy Technology Data Exchange (ETDEWEB)
Randjbar-Daemi, S
1995-12-01
The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if {Gamma}/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs.
Torres, Juan C.; Vergaz, Ricardo; Barrios, David; Sánchez-Pena, José Manuel; Viñuales, Ana; Grande, Hans Jürgen; Cabañero, Germán
2014-01-01
A series of polymer dispersed liquid crystal devices using glass substrates have been fabricated and investigated focusing on their electrical properties. The devices have been studied in terms of impedance as a function of frequency. An electric equivalent circuit has been proposed, including the influence of the temperature on the elements into it. In addition, a relevant effect of temperature on electrical measurements has been observed. PMID:28788632
Directory of Open Access Journals (Sweden)
Juan C. Torres
2014-05-01
Full Text Available A series of polymer dispersed liquid crystal devices using glass substrates have been fabricated and investigated focusing on their electrical properties. The devices have been studied in terms of impedance as a function of frequency. An electric equivalent circuit has been proposed, including the influence of the temperature on the elements into it. In addition, a relevant effect of temperature on electrical measurements has been observed.
Crystal field parameters with Wannier functions: application to rare-earth aluminates
Czech Academy of Sciences Publication Activity Database
Novák, Pavel; Knížek, Karel; Kuneš, Jan
2013-01-01
Roč. 87, č. 20 (2013), "205139-1"-"205139-7" ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP204/11/0713 Institutional support: RVO:68378271 Keywords : crystal-field * rare earths * Wannier functions Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013 http://link.aps.org/doi/10.1103/PhysRevB.87.205139
An effect of re-extraction crystallization parameters on physical and chemical properties of AUC
International Nuclear Information System (INIS)
Yahi, Boussad
1990-07-01
This study is concerned with direct cristallization of ammonium uranyl carbonate (AUC) from a uranium loaded organic phase (30% TBP in kerosene), with ammonium carbonate (NH4)2 CO3. The effects of operating conditions (NH4)2 CO3 concentration, flowration residence time, temperature on the physical properties of AUC crystals (particle size distribution, specific area, density..) are reported. All products were identified (both by chemical analysis, X-Ray diffraction) as being ammonium uranyl ratio and (NH4)2 CO3 concentration favor the formation of fine AUC grains and aggregates. This is due mainly to the high concentration of (NH4)+ in the system which leads to a high solution supersaturation and consequently to a rapid formation rate of crystal (germination). The reverse phenomenon is observed at low phase ratio and (NH4)2 CO3 concentration, where germination and crystal growth ara slow and the product is mainly monocrystal. In the intermediate range, a mixture of polycrystal and aggregates is obtained. Residence time and temperature are also shown to have an effect on the processes (the effect of time being more important than temperature)
Gate-tunable gigantic lattice deformation in VO{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Okuyama, D., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp; Hatano, T. [RIKEN Center for Emergent Matter Science (CEMS), Wako 351-0198 (Japan); Nakano, M., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp [RIKEN Center for Emergent Matter Science (CEMS), Wako 351-0198 (Japan); Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Takeshita, S.; Ohsumi, H.; Tardif, S. [RIKEN SPring-8 Center, Hyogo 679-5148 (Japan); Shibuya, K. [National Institute of Advanced Industrial Science and Technology, Tsukuba 305-8562 (Japan); Yumoto, H.; Koyama, T.; Ohashi, H. [Japan Synchrotron Radiation Research Institute, SPring-8, Hyogo 679-5198 (Japan); Takata, M. [RIKEN SPring-8 Center, Hyogo 679-5148 (Japan); Japan Synchrotron Radiation Research Institute, SPring-8, Hyogo 679-5198 (Japan); Kawasaki, M.; Tokura, Y.; Iwasa, Y., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp [RIKEN Center for Emergent Matter Science (CEMS), Wako 351-0198 (Japan); Quantum-Phase Electronics Center and Department of Applied Physics, University of Tokyo, Tokyo 113-8656 (Japan); Arima, T. [RIKEN Center for Emergent Matter Science (CEMS), Wako 351-0198 (Japan); RIKEN SPring-8 Center, Hyogo 679-5148 (Japan); Department of Advanced Materials Science, University of Tokyo, Kashiwa 277-8561 (Japan)
2014-01-13
We examined the impact of electric field on crystal lattice of vanadium dioxide (VO{sub 2}) in a field-effect transistor geometry by in-situ synchrotron x-ray diffraction measurements. Whereas the c-axis lattice parameter of VO{sub 2} decreases through the thermally induced insulator-to-metal phase transition, the gate-induced metallization was found to result in a significant increase of the c-axis length by almost 1% from that of the thermally stabilized insulating state. We also found that this gate-induced gigantic lattice deformation occurs even at the thermally stabilized metallic state, enabling dynamic control of c-axis lattice parameter by more than 1% at room temperature.
Directory of Open Access Journals (Sweden)
Joe Harris
2017-07-01
Full Text Available Employing the widely used ammonium carbonate diffusion method, we demonstrate that altering an extrinsic parameter—desiccator size—which is rarely detailed in publications, can alter the route of crystallization. Hexagonally packed assemblies of spherical magnesium-calcium carbonate particles or spherulitic aragonitic particles can be selectively prepared from the same initial reaction solution by simply changing the internal volume of the desiccator, thereby changing the rate of carbonate addition and consequently precursor formation. This demonstrates that it is not merely the quantity of an additive which can control particle morphogenesis and phase selectivity, but control of other often ignored parameters are vital to ensure adequate reproducibility.
International Nuclear Information System (INIS)
Thorn, C.B.
1988-01-01
The possibility of studying non-perturbative effects in string theory using a world sheet lattice is discussed. The light-cone lattice string model of Giles and Thorn is studied numerically to assess the accuracy of ''coarse lattice'' approximations. For free strings a 5 by 15 lattice seems sufficient to obtain better than 10% accuracy for the bosonic string tachyon mass squared. In addition a crude lattice model simulating string like interactions is studied to find out how easily a coarse lattice calculation can pick out effects such as bound states which would qualitatively alter the spectrum of the free theory. The role of the critical dimension in obtaining a finite continuum limit is discussed. Instead of the ''gaussian'' lattice model one could use one of the vertex models, whose continuum limit is the same as a gaussian model on a torus of any radius. Indeed, any critical 2 dimensional statistical system will have a stringy continuum limit in the absence of string interactions. 8 refs., 1 fig. , 9 tabs
Elastic lattice in an incommensurate background
International Nuclear Information System (INIS)
Dickman, R.; Chudnovsky, E.M.
1995-01-01
We study a harmonic triangular lattice, which relaxes in the presence of an incommensurate short-wavelength potential. Monte Carlo simulations reveal that the elastic lattice exhibits only short-ranged translational correlations, despite the absence of defects in either lattice. Extended orientational order, however, persists in the presence of the background. Translational correlation lengths exhibit approximate power-law dependence upon cooling rate and background strength. Our results may be relevant to Wigner crystals, atomic monolayers on crystals surfaces, and flux-line and magnetic bubble lattices
Use of three-dimensional parameters in the analysis of crystal structures under compression
DEFF Research Database (Denmark)
Balic Zunic, Tonci
2007-01-01
. For a complete understanding of structural changes, the behaviour of all coordination polyhedra plus the voids that separate them must be investigated. The structural voids in a framework are identified by a Voronoi tessellation. It can be performed e.g. on the anionic framework alone to find the centres...... information. Accurate determination of atomic coordinations is difficult in cases where a clear bond gap does not exist. In such instances the most reliable existing method is the determination of atomic domains in electron density, which can be performed even for experimental high-pressure crystal structure...
Optimization of plasma parameters for the production of silicon nano-crystals
Chaabane, N; Vach, H; Cabarrocas, P R I
2003-01-01
We use silane-hydrogen plasmas to synthesize silicon nano-crystals in the gas phase and thermophoresis to collect them onto a cooled substrate. To distinguish between nano-crystals formed in the plasma and those grown on the substrate, as a result of surface and subsurface reactions, we have simultaneously deposited films on a conventional substrate heated at 250 deg. C and on a second substrate cooled down to 90 deg. C. A series of samples deposited at various discharge pressures, in the range of 400 mTorr to 1.2 Torr, have been characterized by Raman spectroscopy and ellipsometry. At low pressure (400-500 mTorr), the films are amorphous on the cold substrate and micro-crystalline on the hot one. As pressure increases, gas phase reactions lead to the formation of nano-crystalline particles which are attracted by the cold substrate due to thermophoresis. Consequently, we obtain nano-crystalline silicon thin films on the cold substrate and amorphous thin films on the heated one in the pressure range of 600-900...
Localized structures in Kagome lattices
Energy Technology Data Exchange (ETDEWEB)
Saxena, Avadh B [Los Alamos National Laboratory; Bishop, Alan R [Los Alamos National Laboratory; Law, K J H [UNIV OF MASSACHUSETTS; Kevrekidis, P G [UNIV OF MASSACHUSETTS
2009-01-01
We investigate the existence and stability of gap vortices and multi-pole gap solitons in a Kagome lattice with a defocusing nonlinearity both in a discrete case and in a continuum one with periodic external modulation. In particular, predictions are made based on expansion around a simple and analytically tractable anti-continuum (zero coupling) limit. These predictions are then confirmed for a continuum model of an optically-induced Kagome lattice in a photorefractive crystal obtained by a continuous transformation of a honeycomb lattice.
Borwein, J M; McPhedran, R C
2013-01-01
The study of lattice sums began when early investigators wanted to go from mechanical properties of crystals to the properties of the atoms and ions from which they were built (the literature of Madelung's constant). A parallel literature was built around the optical properties of regular lattices of atoms (initiated by Lord Rayleigh, Lorentz and Lorenz). For over a century many famous scientists and mathematicians have delved into the properties of lattices, sometimes unwittingly duplicating the work of their predecessors. Here, at last, is a comprehensive overview of the substantial body of
Control of the structural parameters in the (Zn – Zn16Ti single crystal growth
Directory of Open Access Journals (Sweden)
W. Wołczyński
2011-10-01
Full Text Available The (Zn - single crystal was obtained by means of the Bridgman system. Several growth rates were applied during the experiment. The graphite crucible was used in order to perform the solidification process. The unidirectional solidification occurred with the presence of the moving temperature field. The thermal gradient was positive so that the constrained growth of the single crystal was ensured. The (Zn single crystal was doped with small addition of titanium and copper. The titanium formed an intermetallic compound Zn16-Ti. The copper was solved in the solid solution (Zn. The precipitates of (Zn and Zn16-Ti formed a stripes localized cyclically along the single crystal length. The intermetallic compound Zn16-Ti strengthened the (Zn single crystal. The structural transitions were observed in the stripes with the increasing solidification rate. Within the first range of the solidification rates ( the irregular L-shape rod-like intermetalliccompoundwas revealed. At the- threshold growth rate branches disappear continuously till the growth rate equal to. At the same range of growth rates the regular lamellar eutectic structure (Zn – Zn16-Ti appeared continuously and it existed exclusively till the second threshold growth rate equal to. Above the second threshold growth rate the regular rod-like eutectic structure was formed, only. Thegeneral theory for the stationary eutectic solidification was developed. According to this theory the eutectic structure localized within the stripes is formed under stationary state. Therefore, the criterion of the minimum entropy production defines well the stationary solidification. The entropy production was calculated for the regular rod-like eutectic structure formation and for the regular lamellar eutectic structure formation. It was postulated that the observed structure are subjected to the competition. That is why the structural transitionwere observed at therevealedthreshold growth rates.Moreover, it was
International Nuclear Information System (INIS)
Yu, Tang-Qing; Vanden-Eijnden, Eric; Chen, Pei-Yang; Chen, Ming; Samanta, Amit; Tuckerman, Mark
2014-01-01
The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency
International Nuclear Information System (INIS)
Smith, L.
1975-01-01
An analysis is given of a number of variants of the basic lattice of the planned ISABELLE storage rings. The variants were formed by removing cells from the normal part of the lattice and juggling the lengths of magnets, cells, and insertions in order to maintain a rational relation of circumference to that of the AGS and approximately the same dispersion. Special insertions, correction windings, and the working line with nonlinear resonances are discussed
Lattice strain accompanying the colossal magnetoresistance effect in EuB6.
Manna, Rudra Sekhar; Das, Pintu; de Souza, Mariano; Schnelle, Frank; Lang, Michael; Müller, Jens; von Molnár, Stephan; Fisk, Zachary
2014-08-08
The coupling of magnetic and electronic degrees of freedom to the crystal lattice in the ferromagnetic semimetal EuB(6), which exhibits a complex ferromagnetic order and a colossal magnetoresistance effect, is studied by high-resolution thermal expansion and magnetostriction experiments. EuB(6) may be viewed as a model system, where pure magnetism-tuned transport and the response of the crystal lattice can be studied in a comparatively simple environment, i.e., not influenced by strong crystal-electric field effects and Jahn-Teller distortions. We find a very large lattice response, quantified by (i) the magnetic Grüneisen parameter, (ii) the spontaneous strain when entering the ferromagnetic region, and (iii) the magnetostriction in the paramagnetic temperature regime. Our analysis reveals that a significant part of the lattice effects originates in the magnetically driven delocalization of charge carriers, consistent with the scenario of percolating magnetic polarons. A strong effect of the formation and dynamics of local magnetic clusters on the lattice parameters is suggested to be a general feature of colossal magnetoresistance materials.
International Nuclear Information System (INIS)
Brik, M.G.; Avram, C.N.; Avram, N.M.
2006-01-01
The effective spin-Hamiltonian (SH) parameters (zero-field splitting D and g factors g - parallel and g - perpendicular ) for Cr 3+ ions in LiSr(Al,Ga)F 6 crystals are calculated from the complete high-order perturbation formulae for a d 3 ion. Parameters of trigonal crystal field acting on the Cr 3+ ion are calculated. The magnitude of trigonal distortion of the [CrF 6 ] 3- clusters is related to the experimental measurements of the spin-Hamiltonian parameters in the considered systems. Since in both crystals g parallel perpendicular , [CrF 6 ] 3- clusters undergo an axial compression along the C 3 axis. Experimental values of the hyperfine structure constants A parallel and A perpendicular are used to evaluate the core polarization constant κ for Cr 3+ ion in both crystals
Effect of Metal Dopant on Ninhydrin—Organic Nonlinear Optical Single Crystals
Directory of Open Access Journals (Sweden)
R. S. Sreenivasan
2013-01-01
Full Text Available In the present work, metal (Cu2+-substituted ninhydrin single crystals were grown by slow evaporation method. The grown crystals have been subjected to single crystal XRD, powder X-ray diffraction, FTIR, dielectric and SHG studies. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in monoclinic system with noncentrosymmetric space group P21 with lattice parameters a=11.28 Å, b=5.98 Å, c=5.71 Å, α=90∘, β=98.57, γ=90∘, and V=381 (Å3, which agrees very well with the reported value. The sharp and strong peaks in the powder X-ray diffraction pattern confirm the good crystallinity of the grown crystals. The presence of dopants marginally altered the lattice parameters without affecting the basic structure of the crystal. The UV-Vis transmittance spectrum shows that the crystal has a good optical transmittance in the entire visible region with lower cutoff wavelength 314 nm. The vibrational frequencies of various functional groups in the crystals have been derived from FT-IR analysis. Based on the shifts in the vibrations, the presence of copper in the lattice of the grown crystal is clearly established from the pure ninhydrin crystals. Both dielectric constant and dielectric loss decrease with the increase in frequency. The second harmonic generation efficiency was measured by employing powder Kurtz method.
Czech Academy of Sciences Publication Activity Database
Kovaleva, Natalia; Kusmartseva, O.E.; Kugel, K.I.; Maksimov, A.A.; Nuzhnyy, Dmitry; Balbashov, A.M.; Demikhov, E.I.; Dejneka, Alexandr; Trepakov, Vladimír; Kusmartsev, F.V.; Stoneham, A.M.
2013-01-01
Roč. 25, č. 15 (2013), s. 1-8 ISSN 0953-8984 R&D Projects: GA TA ČR TA01010517 Institutional research plan: CEZ:AV0Z10100522 Keywords : quantum lattice effects * LaMnO 3 Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.223, year: 2013
van der Beek, C. J.; Indenbom, M. V.; Berseth, V.; Benoit, W.; Erb, A.; Flükiger, R.
1997-08-01
The anisotropy in the transverse AC susceptibility of YBa2Cu3O7-δ single crystals, induced by the periodic appearance of a force-free current configuration upon rotation of a superimposed DC field in the crystal plane, disappears at the vortex phase transition, indicating the loss of the vortex lines' stability against mutual cutting.
Synthesis and structural characterization of Na 2 MnP 2 O 7 crystal
Indian Academy of Sciences (India)
Na2MnP2O7 crystals were synthesized by hydrothermal technique. Crystals obtained are in the form of single crystals of rhombohedral morphology with lattice parameters as follows: triclinic, 1 ¯ , = 0.71069 Å, = 6.657(3) Å, = 6.714(6) Å, = 6.518(4) Å, = 112.31(6)°, = 92.14(4)°, = 83.89(5)°, = 268.0(3) Å3, ...
International Nuclear Information System (INIS)
Catterall, Simon
2013-01-01
Discretization of supersymmetric theories is an old problem in lattice field theory. It has resisted solution until quite recently when new ideas drawn from orbifold constructions and topological field theory have been brought to bear on the question. The result has been the creation of a new class of lattice gauge theory in which the lattice action is invariant under one or more supersymmetries. The resultant theories are local and free of doublers and in the case of Yang-Mills theories also possess exact gauge invariance. In principle they form the basis for a truly non-perturbative definition of the continuum supersymmetric field theory. In this talk these ideas are reviewed with particular emphasis being placed on N = 4 super Yang-Mills theory.
International Nuclear Information System (INIS)
Richter, W.
1976-01-01
α-rhombohedral boron is the simplest boron modification, with only 12 atoms per unit cell. The boron atoms are arranged in B 12 icosahedra, which are centered at the lattice points of a primitive rhombohedral lattice. The icosahedra are slightly deformed, as the five-fold symmetry of the ideal icosahedron is incompatible with any crystal structure. The lattice dynamics of α-boron are discussed in terms of the model developed by Weber and Thorpe. (Auth.)
Bachmann, Stephan J; Lin, Zhixiong; Stafforst, Thorsten; van Gunsteren, Wilfred F; Dolenc, Jožica
2014-01-14
The technique of one-step perturbation to explore the relation between particular force-field parameters on the one hand and particular properties of a biomolecular system on the other hand from one or a few molecular dynamics simulations is applied to investigate the dependence of the free enthalpy of dimer formation and of crystal dissolution of a self-complementary fragment (H-CGTACG-NH2) of peptide nucleic acid, PNA, a mimic of DNA. The simulations show that PNA dimer formation in aqueous solution is favored by a decrease in the base charges with respect to values of the GROMOS 45A4 force field, while it is disfavored by a decrease in the backbone charges. In contrast, crystal dissolution of the PNA dimer is favored by a decrease in base charges, while a variation of backbone charges has a minor effect on this free enthalpy change. These opposite effects in a crystalline versus aqueous solution environment can be understood from the different water contents for these systems and have consequences for biomolecular force-field development.
Dispersion of low frequency vibrations in the deuterated naphthalene crystal
International Nuclear Information System (INIS)
Bokhenkov, E.L.; Sheka, E.; Natkaniec, I.
1977-01-01
The dispersion curves of the lattice vibrations and of the two lowest intramolecular vibrations in d 8 -naphthalene (C 10 D 8 ) crystal have been measured by coherent inelastic neutron scattering for the [010] and the [100] directions at the temperature of 98 K and partially at 5 K. The results are compared with calculations based on the Kitaigorodskii parameters for C-C, C-H and H-H interactions in organic molecular crystals. (author)
Clar sextets in square graphene antidot lattices
DEFF Research Database (Denmark)
Petersen, Rene; Pedersen, Thomas Garm; Jauho, Antti-Pekka
2011-01-01
A periodic array of holes transforms graphene from a semimetal into a semiconductor with a band gap tuneable by varying the parameters of the lattice. In earlier work only hexagonal lattices have been treated. Using atomistic models we here investigate the size of the band gap of a square lattice...
Directory of Open Access Journals (Sweden)
Minoru Yoshimoto
2016-06-01
Full Text Available We investigated the process of a bromination reaction of malonic acid and methylmalonic acid in the Belousov-Zhabotinsky reaction by using a quartz crystal microbalance (QCM. The process involves an enolization reaction as a rate-determining step. We found that, in the step, the variation of Br2 concentration induced an exactly quantitative shift of a resonant frequency of the QCM, based on the change of the surface mass on the QCM and the solution viscosity and density. This new finding enabled us to estimate the reaction rate constants and the thermodynamic parameters of the enolization reaction due to a QCM measurement. The values measured by the QCM were in good agreement with those measured by a UV-spectrophotometer. As a result, we succeeded to develop a new measurement method of a nonlinear chemical reaction.
Energy Technology Data Exchange (ETDEWEB)
Becker, Daniela; Coelho, Luiz Antonio Ferreira; Nack, Fernanda; Silva, Bruna Louise, E-mail: dep2db@joinville.udesc.br [Universidade do Estado de Santa Catarina (UDESC), Joinville, SC (Brazil). Centro de Ciencias Tecnologicas
2014-07-01
This study aims to evaluate the morphology and crystallization parameters of high density polyethylene (HDPE) with different concentrations of epoxy (DGEBA / OTBG), and the compatibility of this system was used and the copolymer polyethylene-block-poly (ethylene glycol) (PEG-co-PE). The blends were obtained by mechanical mixing on a torque rheometer (Haake). Determined the crystallization parameters of the test matrix differential scanning calorimetry (DSC) and by X-ray diffraction (XRD). The morphology of the system was analyzed by transmission electron microscopy (TEM). It was observed by XRD analysis that the addition of compatibilizer and epoxy resins do not interfere with the crystal structure of HDPE, indicating that the increase in crystallinity associated with the crystallization kinetics. It was observed that the compatibilizing helped the adhesion, reducing the size of the dispersed phase becomes a more stable morphology and obtaining a distribution of the dispersed epoxy phase. (author)
Irradiation-induced displacement of Ag atoms from lattice sites in an Al-0.2% Mg-0.1% Ag crystal
International Nuclear Information System (INIS)
Swanson, M.L.; Howe, L.M.; Quenneville, A.F.
1976-01-01
In irradiated alloys of Al containing approximately 0.1 at% Ag, the backscattering - channelling method shows that Al-Ag dumbells are created by the trapping of Al interstitial atoms at Ag solute atoms. The present results demonstrate that the addition of 0.2 at% Mg to such irradiated alloys retards not only the formation of Al-Ag dumbells during annealing from 30 to 100 K but also their annihilation during annealing from 180 to 240 K. Al interstitials are released from Mg traps at 100 to 160 K, causing further trapping at Ag atoms. Approximately 70% of the Ag atoms return to lattice sites at approximately 200 K (stage III) (compared with 100% in the Al-0.1% Ag alloys) and the remainder return to lattice sites at approximately 260 K. These results favour migration of Al-Ag dumbells rather than vacancies during stage III annealing. (author)
International Nuclear Information System (INIS)
Creutz, M.
1984-01-01
After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references
Dou, Xiaorui; Su, Xin; Wang, Yue; Chen, Yadong; Shen, Weiyang
2015-11-01
Pidotimod, a synthetic dipeptide, has two chiral centers with biological and immunological activity. Its enantiomers were characterized by x-ray crystallographic analysis. A chiral stationary phase (CSP) Chiralpak-IA based on amylose derivatized with tris-(3, 5-dimethylphenyl carbamate) was used to separate pidotimod enantiomers. The mobile phase was prepared in a ratio of 35:65:0.2 of methyl-tert-butyl-ether and acetonitrile trifluoroaceticacid. In addition, thermodynamics and molecular docking methods were used to explain the enantioseparation mechanism by Chiralpak-IA. Thermodynamic studies were carried out from 10 to 45 °C. In general, both retention and enantioselectivity decreased as the temperature increased. Thermodynamic parameters indicate that the interaction force between the pidotimod enantiomer (4S, 2'R) and IA CSP is stronger and their complex model is more stable. According to GOLD molecular docking simulation, Van der Waals force is the leading cause of pidotimod enantiomers separation by IA CSP. © 2015 Wiley Periodicals, Inc.
International Nuclear Information System (INIS)
Yang, Mei; Wen-Chen, Zheng; Hong-Gang, Liu
2013-01-01
The spin-Hamiltonian parameters (g factors g i and hyperfine structure constants A i , were i=x, y and z) for Mo 5+ ion occupying the Ti(1) site with approximately rhombic symmetry in KTiOPO 4 crystal are calculated from the high-order perturbation formulas based on the two-mechanism model. In the model, not only the contribution due to the conventional crystal-field (CF) mechanism, but also those due to the charge-transfer (CT) mechanism are included. The six calculated spin-Hamiltonian parameters with four adjustable parameters are in reasonable agreement with the experimental values. The calculations show that for more accurate calculations of spin-Hamiltonian parameters of the high valence d n ions (e.g., Mo 5+ considered here) in crystals, the contribution from CT mechanism, which is ignored in the conventional crystal field theory, should be taken into account. The reasonable crystal field energy levels of Mo 5+ in KTiOPO 4 are also predicted from calculations
REVIEW: Optics of globular photonic crystals
Gorelik, V. S.
2007-05-01
The results of experimental and theoretical studies of the optical properties of globular photonic crystals - new physical objects having a crystal structure with the lattice period exceeding considerably the atomic size, are presented. As globular photonic crystals, artificial opal matrices consisting of close-packed silica globules of diameter ~200 nm were used. The reflection spectra of these objects characterising the parameters of photonic bands existing in these crystals in the visible spectral region are presented. The idealised models of the energy band structure of photonic crystals investigated in the review give analytic dispersion dependences for the group velocity and the effective photon mass in a globular photonic crystal. The characteristics of secondary emission excited in globular photonic crystals by monochromatic and broadband radiation are presented. The results of investigations of single-photon-excited delayed scattering of light observed in globular photonic crystals exposed to cw UV radiation and radiation from a repetitively pulsed copper vapour laser are presented. The possibilities of using globular photonic crystals as active media for lasing in different spectral regions are considered. It is proposed to use globular photonic crystals as sensitive sensors in optoelectronic devices for molecular analysis of organic and inorganic materials by the modern methods of laser spectroscopy. The results of experimental studies of spontaneous and stimulated globular scattering of light are discussed. The conditions for observing resonance and two-photon-excited delayed scattering of light are found. The possibility of accumulation and localisation of the laser radiation energy inside a globular photonic crystal is reported.
Momida, Hiroyoshi; Oguchi, Tamio
2018-04-01
Longitudinal piezoelectric constant (e 33) values of wurtzite materials, which are listed in a structure database, are calculated and analyzed by using first-principles and statistical learning methods. It is theoretically shown that wurtzite materials with high e 33 generally have small lattice constant ratios (c/a) almost independent of constituent elements, and approximately expressed as e 33 ∝ c/a - (c/a)0 with ideal lattice constant ratio (c/a)0. This relation also holds for highly-piezoelectric ternary materials such as Sc x Al1- x N. We conducted a search for high-piezoelectric wurtzite materials by identifying materials with smaller c/a values. It is proposed that the piezoelectricity of ZnO can be significantly enhanced by substitutions of Zn with Ca.
International Nuclear Information System (INIS)
Ortiz, A.L.; Diaz-Parralejo, A.; Borrero-Lopez, O.; Guiberteau, F.
2006-01-01
We investigated the effect of ion nitriding on the crystal structure of 3 mol% Y 2 O 3 -doped ZrO 2 (3YSZ) thin-films prepared by the sol-gel method. For this purpose, we used X-ray diffractometry to determine the crystalline phases, the lattice parameters, the crystal sizes, and the lattice microstrains, and glow discharge-optical emission spectroscopy to obtain the depth profiles of the elemental chemical composition. We found that nitrogen atoms substitute oxygen atoms in the 3YSZ crystal, thus leading to the formation of unsaturated-substitutional solid solutions with reduced lattice parameters and Zr 0.94 Y 0.06 O 1.72 N 0.17 stoichiometric formula. We also found that ion nitriding does not affect the grain size, but does generate lattice microstrains due to the increase in point defects in the crystalline lattice
Growth and microtopographic study of CuInSe{sub 2} single crystals
Energy Technology Data Exchange (ETDEWEB)
Chauhan, Sanjaysinh M.; Chaki, Sunil, E-mail: sunilchaki@yahoo.co.in; Deshpande, M. P. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat - 388120 (India); Tailor, J. P. [Applied Physics Department, S.V.N.I.T., Surat, Gujarat - 395007 (India)
2016-05-23
The CuInSe{sub 2} single crystals were grown by chemical vapour transport (CVT) technique using iodine as transporting agent. The elemental composition of the as-grown CuInSe{sub 2} single crystals was determined by energy dispersive analysis of X-ray (EDAX). The unit cell crystal structure and lattice parameters were determined by X-ray diffraction (XRD) technique. The surface microtopographic study of the as-grown CuInSe{sub 2} single crystals surfaces were done to study the defects, growth mechanism, etc. of the CVT grown crystals.
Energy Technology Data Exchange (ETDEWEB)
Clavier, B
1995-07-01
Fuel irradiation leads to a swelling resulting from the formation of gaseous (Kr, Xe) or solid fission products which are found either in solution or as solid inclusions in the matrix. This phenomena has to be evaluated to be taken into account in fuel cladding Interaction. Fuel swelling was studied as a function of burn up by measuring the corresponding cell constant evolution by X-Ray diffraction. This study was realized on Mixed Oxide Fuels (MOX) irradiated in a Pressurized Water Reactor (PWR) at different burn-up for 3 initial Pu contents. Lattice parameter evolutions were followed as a function of burn-up for the irradiated fuel with and without an annealing thermal treatment. These experimental evolutions are compared to the theoretical evolutions calculated from the hard sphere model, using the fission product concentrations determined by the APPOLO computer code. Contribution of varying parameters influencing the unit cell value is discussed. Thermal treatment effects were checked by metallography, X-Ray diffraction and microprobe analysis. After thermal treatment, no structural change was observed but a decrease of the lattice parameter was measured. This modification results essentially from self-irradiation defect annealing and not from stoichiometry variations. Microprobe analysis showed that about 15% of the formed Molybdenum is in solid solution In the oxide matrix. Micrographs showed the existence of Pu packs in the oxide matrix which induces a broadening of diffraction lines. The RIETVELD method used to analyze the X-Ray patterns did not allow to characterize independently the Pu packs and the oxide matrix lattice parameters. Nevertheless, with this method, the presence of micro-strains in the irradiated nuclear fuel could be confirmed. (author)
Single Crystals Grown Under Unconstrained Conditions
Sunagawa, Ichiro
Based on detailed investigations on morphology (evolution and variation in external forms), surface microtopography of crystal faces (spirals and etch figures), internal morphology (growth sectors, growth banding and associated impurity partitioning) and perfection (dislocations and other lattice defects) in single crystals, we can deduce how and by what mechanism the crystal grew and experienced fluctuation in growth parameters through its growth and post-growth history under unconstrained condition. The information is useful not only in finding appropriate way to growing highly perfect and homogeneous single crystals, but also in deciphering letters sent from the depth of the Earth and the Space. It is also useful in discriminating synthetic from natural gemstones. In this chapter, available methods to obtain molecular information are briefly summarized, and actual examples to demonstrate the importance of this type of investigations are selected from both natural minerals (diamond, quartz, hematite, corundum, beryl, phlogopite) and synthetic crystals (SiC, diamond, corundum, beryl).
Single-crystal growth of ceria-based materials
International Nuclear Information System (INIS)
Ulbrich, Gregor
2015-01-01
In this work it could be shown that Skull-Melting is a suitable method for growing ceria single crystals. Twenty different ceria-based single crystals could be manufactured. It was possible to dope ceria single crystals with Gd, Sm, Y, Zr, Ti, Ta, and Pr in different concentrations. Also co-doping with the named metals was realized. However, there remain some problems for growing ceria-based single crystals by Skull-Melting. As ignition metal zirconium was used because no ceria-based material works well. For that reason all single crystals show small zirconium contamination. Another problem is the formation of oxygen by the heat-induced reduction of ceria during the melting process. Because of that the skull of sintered material is often destroyed by gas pressure. This problem had to be solved individually for every single crystal. The obtained single crystals were characterized using different methods. To ensure the single crystal character the y were examined by Laue diffraction. All manufactured crystals are single crystals. Also powder diffraction patterns of the milled and oxidized samples were measured. For the determination of symmetry and metric the structural parameters were analyzed by the Rietveld method. All synthesized materials crystallize in space group Fm-3m known from calcium fluoride. The cubic lattice parameter a was determined for all crystals. In the case of series with different cerium and zirconium concentrations a linear correlation between cerium content and cubic lattice parameter was detected. The elemental composition was determined by WDX. All crystals show a homogeneous elemental distribution. The oxygen content was calculated because the WDX method isn't useful for determination.
Internal space decimation for lattice gauge theories
International Nuclear Information System (INIS)
Flyvbjerg, H.
1984-01-01
By a systematic decimation of internal space lattice gauge theories with continuous symmetry groups are mapped into effective lattice gauge theories with finite symmetry groups. The decimation of internal space makes a larger lattice tractable with the same computational resources. In this sense the method is an alternative to Wilson's and Symanzik's programs of improved actions. As an illustrative test of the method U(1) is decimated to Z(N) and the results compared with Monte Carlo data for Z(4)- and Z(5)-invariant lattice gauge theories. The result of decimating SU(3) to its 1080-element crystal-group-like subgroup is given and discussed. (orig.)
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)
Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y
1977-04-01
Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained.
Energy Technology Data Exchange (ETDEWEB)
Batı, Mehmet, E-mail: mehmet.bati@erdogan.edu.tr [Department of Physics, Recep Tayyip Erdoğan University, 53100 Rize (Turkey); Ertaş, Mehmet [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2017-05-15
The hysteresis properties of a kinetic mixed spin (1/2, 1) Ising ferrimagnetic system on a hexagonal lattice are studied by means of the dynamic mean field theory. In the present study, the effects of the nearest-neighbor interaction, temperature, frequency of oscillating magnetic field and the exchange anisotropy on the hysteresis properties of the kinetic system are discussed in detail. A number of interesting phenomena such as the shape of hysteresis loops with one, two, three and inverted-hysteresis/proteresis (butterfly shape hysteresis) have been obtained. Finally, the obtained results are compared with some experimental and theoretical results and a qualitatively good agreement is found.
DEFF Research Database (Denmark)
Clausen, Kurt Nørgaard; Hayes, W; Hutchings, M.T.
1984-01-01
temperatures has been unanswered until now. A new high temperature furnace has been purchased by Harwell for work at temperatures in this region, and a series of experiments has been carried out involving diffraction, quasielastic diffuse and inelastic neutron scattering from single crystals of UO2 and ThO2....... These have been backed by experiments in the lower temperature range to 2 500 K at I.L.L. Details of the Harwell furnace, and methods used for temperature measurement and encapsulation of the crystal samples are given, together with some examples of the principal results. These results show unambiguously...
Optics of globular photonic crystals
International Nuclear Information System (INIS)
Gorelik, V S
2007-01-01
The results of experimental and theoretical studies of the optical properties of globular photonic crystals - new physical objects having a crystal structure with the lattice period exceeding considerably the atomic size, are presented. As globular photonic crystals, artificial opal matrices consisting of close-packed silica globules of diameter ∼200 nm were used. The reflection spectra of these objects characterising the parameters of photonic bands existing in these crystals in the visible spectral region are presented. The idealised models of the energy band structure of photonic crystals investigated in the review give analytic dispersion dependences for the group velocity and the effective photon mass in a globular photonic crystal. The characteristics of secondary emission excited in globular photonic crystals by monochromatic and broadband radiation are presented. The results of investigations of single-photon-excited delayed scattering of light observed in globular photonic crystals exposed to cw UV radiation and radiation from a repetitively pulsed copper vapour laser are presented. The possibilities of using globular photonic crystals as active media for lasing in different spectral regions are considered. It is proposed to use globular photonic crystals as sensitive sensors in optoelectronic devices for molecular analysis of organic and inorganic materials by the modern methods of laser spectroscopy. The results of experimental studies of spontaneous and stimulated globular scattering of light are discussed. The conditions for observing resonance and two-photon-excited delayed scattering of light are found. The possibility of accumulation and localisation of the laser radiation energy inside a globular photonic crystal is reported. (review)
Czech Academy of Sciences Publication Activity Database
Yoshioka, T.; Tsuchiura, H.; Novák, Pavel
2015-01-01
Roč. 19, Sup.3 (2015), S4-S8 ISSN 1432-8917 Institutional support: RVO:68378271 Keywords : crystal field parameters * Nd-Fe-B permanent magnet Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.830, year: 2014
Kazerani, T.; Zhao, J.
2014-03-01
A discrete element model is proposed to examine rock strength and failure. The model is implemented by UDEC which is developed for this purpose. The material is represented as a collection of irregular-sized deformable particles interacting at their cohesive boundaries. The interface between two adjacent particles is viewed as a flexible contact whose stress-displacement law is assumed to control the material fracture and fragmentation process. To reproduce rock anisotropy, an innovative orthotropic cohesive law is developed for contact which allows the interfacial shear and tensile behaviours to be different from each other. The model is applied to a crystallized igneous rock and the individual and interactional effects of the microstructural parameters on the material compressive and tensile failure response are examined. A new methodical calibration process is also established. It is shown that the model successfully reproduces the rock mechanical behaviour quantitatively and qualitatively. Ultimately, the model is used to understand how and under what circumstances micro-tensile and micro-shear cracking mechanisms control the material failure at different loading paths.
Wang, Quanlong; Bai, Qingshun; Chen, Jiaxuan; Su, Hao; Wang, Zhiguo; Xie, Wenkun
2015-12-01
Large-scale molecular dynamics simulation is performed to study the nano-cutting process of single crystal copper realized by single-point diamond cutting tool in this paper. The centro-symmetry parameter is adopted to characterize the subsurface deformed layers and the distribution and evolution of the subsurface defect structures. Three-dimensional visualization and measurement technology are used to measure the depth of the subsurface deformed layers. The influence of cutting speed, cutting depth, cutting direction, and crystallographic orientation on the depth of subsurface deformed layers is systematically investigated. The results show that a lot of defect structures are formed in the subsurface of workpiece during nano-cutting process, for instance, stair-rod dislocations, stacking fault tetrahedron, atomic clusters, vacancy defects, point defects. In the process of nano-cutting, the depth of subsurface deformed layers increases with the cutting distance at the beginning, then decreases at stable cutting process, and basically remains unchanged when the cutting distance reaches up to 24 nm. The depth of subsurface deformed layers decreases with the increase in cutting speed between 50 and 300 m/s. The depth of subsurface deformed layer increases with cutting depth, proportionally, and basically remains unchanged when the cutting depth reaches over 6 nm.
Heavy water critical experiments on plutonium lattice
International Nuclear Information System (INIS)
Miyawaki, Yoshio; Shiba, Kiminori
1975-06-01
This report is the summary of physics study on plutonium lattice made in Heavy Water Critical Experiment Section of PNC. By using Deuterium Critical Assembly, physics study on plutonium lattice has been carried out since 1972. Experiments on following items were performed in a core having 22.5 cm square lattice pitch. (1) Material buckling (2) Lattice parameters (3) Local power distribution factor (4) Gross flux distribution in two region core (5) Control rod worth. Experimental results were compared with theoretical ones calculated by METHUSELAH II code. It is concluded from this study that calculation by METHUSELAH II code has acceptable accuracy in the prediction on plutonium lattice. (author)
International Nuclear Information System (INIS)
Vidovsky, I.; Kereszturi, A.
1991-11-01
The results of experiments and calculations on Gd lattices are presented, and a comparison of experimental and calculational data is given. This latter can be divided into four groups. The first belongs to the comparison of criticality parameters, the second group is related with the comparison of 2D distributions, the third one relates the comparison of intra-macrocell distributions, whereas the fourth group is devoted for the comparison of spectral parameters. For comparison, the computer code RFIT based on strict statistical criteria has been used. The calculated and measured results agree, in most cases, sufficiently. (R.P.) 11 refs.; 13 figs.; 9 tabs
International Nuclear Information System (INIS)
Chotiyarnwong, Pojchong; Stewart-Jones, Guillaume B.; Tarry, Michael J.; Dejnirattisai, Wanwisa; Siebold, Christian; Koch, Michael; Stuart, David I.; Harlos, Karl; Malasit, Prida; Screaton, Gavin; Mongkolsapaya, Juthathip; Jones, E. Yvonne
2007-01-01
Crystals of an MHC class I molecule bound to naturally occurring peptide variants from the dengue virus NS3 protein contained high levels of solvent and required optimization of cryoprotectant and dehydration protocols for each complex to yield well ordered diffraction, a process facilitated by the use of a free-mounting system. T-cell recognition of the antigenic peptides presented by MHC class I molecules normally triggers protective immune responses, but can result in immune enhancement of disease. Cross-reactive T-cell responses may underlie immunopathology in dengue haemorrhagic fever. To analyze these effects at the molecular level, the functional MHC class I molecule HLA-A*1101 was crystallized bound to six naturally occurring peptide variants from the dengue virus NS3 protein. The crystals contained high levels of solvent and required optimization of the cryoprotectant and dehydration protocols for each complex to yield well ordered diffraction, a process that was facilitated by the use of a free-mounting system
Energy Technology Data Exchange (ETDEWEB)
Chotiyarnwong, Pojchong [Department of Immunology, Division of Medicine, Hammersmith Hospital, Imperial College, London (United Kingdom); Medical Molecular Biology Unit, Faculty of Medicine, Siriraj Hospital, Mahidol University (Thailand); Stewart-Jones, Guillaume B.; Tarry, Michael J. [Division of Structural Biology and Oxford Protein Production Facility (OPPF), The Henry Wellcome Building for Genomic Medicine, Roosevelt Drive, Headington, Oxford OX3 7BN (United Kingdom); Dejnirattisai, Wanwisa [Department of Immunology, Division of Medicine, Hammersmith Hospital, Imperial College, London (United Kingdom); Medical Molecular Biology Unit, Faculty of Medicine, Siriraj Hospital, Mahidol University (Thailand); Siebold, Christian; Koch, Michael; Stuart, David I.; Harlos, Karl [Division of Structural Biology and Oxford Protein Production Facility (OPPF), The Henry Wellcome Building for Genomic Medicine, Roosevelt Drive, Headington, Oxford OX3 7BN (United Kingdom); Malasit, Prida [Medical Molecular Biology Unit, Faculty of Medicine, Siriraj Hospital, Mahidol University (Thailand); Medical Biotechnology Unit, National Center for Genetic Engineering and Biotechnology (BIOTEC), National Science and Technology Development Agency, Pathumthani, Bangkok (Thailand); Screaton, Gavin [Department of Immunology, Division of Medicine, Hammersmith Hospital, Imperial College, London (United Kingdom); Mongkolsapaya, Juthathip, E-mail: j.mongkolsapaya@imperial.ac.uk [Department of Immunology, Division of Medicine, Hammersmith Hospital, Imperial College, London (United Kingdom); Medical Molecular Biology Unit, Faculty of Medicine, Siriraj Hospital, Mahidol University (Thailand); Jones, E. Yvonne, E-mail: j.mongkolsapaya@imperial.ac.uk [Division of Structural Biology and Oxford Protein Production Facility (OPPF), The Henry Wellcome Building for Genomic Medicine, Roosevelt Drive, Headington, Oxford OX3 7BN (United Kingdom); Department of Immunology, Division of Medicine, Hammersmith Hospital, Imperial College, London (United Kingdom)
2007-05-01
Crystals of an MHC class I molecule bound to naturally occurring peptide variants from the dengue virus NS3 protein contained high levels of solvent and required optimization of cryoprotectant and dehydration protocols for each complex to yield well ordered diffraction, a process facilitated by the use of a free-mounting system. T-cell recognition of the antigenic peptides presented by MHC class I molecules normally triggers protective immune responses, but can result in immune enhancement of disease. Cross-reactive T-cell responses may underlie immunopathology in dengue haemorrhagic fever. To analyze these effects at the molecular level, the functional MHC class I molecule HLA-A*1101 was crystallized bound to six naturally occurring peptide variants from the dengue virus NS3 protein. The crystals contained high levels of solvent and required optimization of the cryoprotectant and dehydration protocols for each complex to yield well ordered diffraction, a process that was facilitated by the use of a free-mounting system.
Cheng, Szu-Cheng; Jheng, Shih-Da
2016-01-01
This paper reports a novel type of vortex lattice, referred to as a bubble crystal, which was discovered in rapidly rotating Bose gases with long-range interactions. Bubble crystals differ from vortex lattices which possess a single quantum flux per unit cell, while atoms in bubble crystals are clustered periodically and surrounded by vortices. No existing model is able to describe the vortex structure of bubble crystals; however, we identified a mathematical lattice, which is a subset of coh...
Energy Technology Data Exchange (ETDEWEB)
Magnier, P [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1966-04-15
The author studies the influence of oxygen and nitrogen contents on the lattice parameter of U(C,O,N) solid solutions around UC composition. The whole data conducts to a determination of the solubility of oxygen in UC: a U(C(1-x)O(x)) solid solution exist if x if smaller than 0.37. The author studies also the influence of carbon content on the lattice parameter of U-UC solid solutions around UC. This study conducts to the determination of the solubility of U in UC at the different temperatures. Consequences upon uranium-carbon diagram are envisaged. (author) [French] L'auteur etudie quantitativement l'influence de l'oxygene et de l'azote sur le parametre reticulaire des solutions solides U(C,O,N) proches de UC. Cette etude permet la determination de la solubilite de l'oxygene dans UC: on montre l'existence d'une solution solide U(C(1-x)O(x)) lorsque x est compris entre 0 et 0,37. Par ailleurs l'auteur etudie l'influence de la teneur en carbone sur le parametre des solutions solides U-UC proches de UC. Cette etude permet la determination de la solubilite de l'uranium dans UC aux differentes temperatures. On envisage enfin les modifications apportees par cette etude au diagramme uranium-carbone. (auteur)
Lattice Quantum Chromodynamics
Sachrajda, C T
2016-01-01
I review the the application of the lattice formulation of QCD and large-scale numerical simulations to the evaluation of non-perturbative hadronic effects in Standard Model Phenomenology. I present an introduction to the elements of the calculations and discuss the limitations both in the range of quantities which can be studied and in the precision of the results. I focus particularly on the extraction of the QCD parameters, i.e. the quark masses and the strong coupling constant, and on important quantities in flavour physics. Lattice QCD is playing a central role in quantifying the hadronic effects necessary for the development of precision flavour physics and its use in exploring the limits of the Standard Model and in searches for inconsistencies which would signal the presence of new physics.
Lattices of dielectric resonators
Trubin, Alexander
2016-01-01
This book provides the analytical theory of complex systems composed of a large number of high-Q dielectric resonators. Spherical and cylindrical dielectric resonators with inferior and also whispering gallery oscillations allocated in various lattices are considered. A new approach to S-matrix parameter calculations based on perturbation theory of Maxwell equations, developed for a number of high-Q dielectric bodies, is introduced. All physical relationships are obtained in analytical form and are suitable for further computations. Essential attention is given to a new unified formalism of the description of scattering processes. The general scattering task for coupled eigen oscillations of the whole system of dielectric resonators is described. The equations for the expansion coefficients are explained in an applicable way. The temporal Green functions for the dielectric resonator are presented. The scattering process of short pulses in dielectric filter structures, dielectric antennas and lattices of d...
Energy Technology Data Exchange (ETDEWEB)
Glowacki, B A; Bukowski, Z
1987-03-01
Investigations were made of the superconducting transition temperature, Tsub(c), the upper critical flux density, Bsub(c2), and the critical current density, Jsub(c), of Nb/sub 3/Sn layers in filamentary wire in a bronze matrix. The lattice parameter, a/sub 0/ and Tsub(c) of Nb/sub 3/Sn layers in 259-filament wire were determined after removal of the bronze matrix. The microstructure and layer thickness were studied using scanning electron microscopy. The diffusion formation of Nb/sub 3/Sn phase at 1023 K was studied until the complete reaction of the niobium filaments. It was found that the Nb/sub 3/Sn layer begins to form in the manufacturing process during the intermediate annealing at 793 K, and that there is a considerable degradation of critical parameters due to the nonstiochiometry of the Nb/sub 3/Sn phase in layers thinner than 1 ..mu..m.
Scott, Paul
2006-01-01
A lattice is a (rectangular) grid of points, usually pictured as occurring at the intersections of two orthogonal sets of parallel, equally spaced lines. Polygons that have lattice points as vertices are called lattice polygons. It is clear that lattice polygons come in various shapes and sizes. A very small lattice triangle may cover just 3…
International Nuclear Information System (INIS)
Faehrmann, M.; Wolf, J.G.; Pollock, T.M.
1996-01-01
Lattice mismatch in multicomponent high refractory single-crystalline Ni-base superalloys has been measured in situ by hot-stage X-ray diffraction. Prior to X-ray examination, all samples were subjected to long-term aging treatments at 1120 C to relieve coherency stresses. The resolution of the individual γ and γ' peaks at high Bragg angles in the X-ray spectra and the magnitude of the misfit was found to be sensitive to the microstructure of the material. When the precipitation of coherent γ' during cooling from the aging temperature could largely be suppressed, the corresponding matrix peaks were narrower and of higher intensity as compared with samples where cooling γ'was present. Also, a slightly larger misfit, 0.04%, was measured in the microstructures where the cooling γ' was not present. Procedures for deconvoluting X-ray data are outlined in detail, and the experimental results are discussed in terms of changes in phase compositions and misfit strains produced by the cooling γ'. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Rahnamaye Aliabad, H.A. [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Vaezi, Hamide [Department of Physics, Khayyam Institute of Higher Education, Mashhad (Iran, Islamic Republic of); Basirat, Shiva [Department of Physics, Payame Noor University of Mashhad, Mashhad (Iran, Islamic Republic of); Ahmad, Iftikhar [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Abbottabad University of Science and Technology, Havelian (Pakistan)
2017-07-17
The electronical and optical properties of CdGa{sub 2}S{sub 4} under high pressures were studied using the full potential linearized augmented plane wave (FP-LAPW) method within the GGA and mBJ exchange correlation potentials from 0.0 to 16.92 GPa. The obtained results show that the lattice constants, bandgap values, and optoelectronic properties are sensitive to applied external pressures. The mBJ results indicate that the bandgap increases and the static dielectric constants decrease with increasing the pressure. The two none zero dielectric tensor components show considerable anisotropy between the perpendicular and parallel components. The maximum absorption for x direction in all pressures takes place in vacuum UV region. Also, the plasma frequency shifts to the higher energies with increasing the pressure for application in optical devices. The calculated results by mBJ are in close agreement with the experimental values. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Cocozzella, N.; Lebeau, M.; Majni, G.; Paone, N.; Rinaldi, D.
2001-08-01
Scintillating crystals are widely used as detectors in radiographic systems, computerized axial tomography devices and in calorimeters employed in high-energy physics. This paper results from a project motivated by the development of the CMS calorimeter at CERN, which will make use of a large number of scintillating crystals. In order to prevent crystals from breaking because of internal residual stress, a quality control system based on optic inspection of interference fringe patterns was developed. The principle of measurement procedures was theoretically modelled, and then a dedicated polariscope was designed and built, in order to observe the crystals under induced stresses or to evaluate the residual internal stresses. The results are innovative and open a new perspective for scintillating crystals quality control: the photoelastic constant normal to the optic axis of the lead tungstate crystals (PbWO 4) was measured, and the inspection procedure developed is applicable to mass production, not only to optimize the crystal processing, but also to establish a quality inspection procedure.
International Nuclear Information System (INIS)
Cocozzella, N.; Lebeau, M.; Majni, G.; Paone, N.; Rinaldi, D.
2001-01-01
Scintillating crystals are widely used as detectors in radiographic systems, computerized axial tomography devices and in calorimeters employed in high-energy physics. This paper results from a project motivated by the development of the CMS calorimeter at CERN, which will make use of a large number of scintillating crystals. In order to prevent crystals from breaking because of internal residual stress, a quality control system based on optic inspection of interference fringe patterns was developed. The principle of measurement procedures was theoretically modelled, and then a dedicated polariscope was designed and built, in order to observe the crystals under induced stresses or to evaluate the residual internal stresses. The results are innovative and open a new perspective for scintillating crystals quality control: the photoelastic constant normal to the optic axis of the lead tungstate crystals (PbWO 4 ) was measured, and the inspection procedure developed is applicable to mass production, not only to optimize the crystal processing, but also to establish a quality inspection procedure
Synthesis of spatially variant lattices.
Rumpf, Raymond C; Pazos, Javier
2012-07-02
It is often desired to functionally grade and/or spatially vary a periodic structure like a photonic crystal or metamaterial, yet no general method for doing this has been offered in the literature. A straightforward procedure is described here that allows many properties of the lattice to be spatially varied at the same time while producing a final lattice that is still smooth and continuous. Properties include unit cell orientation, lattice spacing, fill fraction, and more. This adds many degrees of freedom to a design such as spatially varying the orientation to exploit directional phenomena. The method is not a coordinate transformation technique so it can more easily produce complicated and arbitrary spatial variance. To demonstrate, the algorithm is used to synthesize a spatially variant self-collimating photonic crystal to flow a Gaussian beam around a 90° bend. The performance of the structure was confirmed through simulation and it showed virtually no scattering around the bend that would have arisen if the lattice had defects or discontinuities.
Lattice continuum and diffusional creep.
Mesarovic, Sinisa Dj
2016-04-01
Diffusional creep is characterized by growth/disappearance of lattice planes at the crystal boundaries that serve as sources/sinks of vacancies, and by diffusion of vacancies. The lattice continuum theory developed here represents a natural and intuitive framework for the analysis of diffusion in crystals and lattice growth/loss at the boundaries. The formulation includes the definition of the Lagrangian reference configuration for the newly created lattice, the transport theorem and the definition of the creep rate tensor for a polycrystal as a piecewise uniform, discontinuous field. The values associated with each crystalline grain are related to the normal diffusional flux at grain boundaries. The governing equations for Nabarro-Herring creep are derived with coupled diffusion and elasticity with compositional eigenstrain. Both, bulk diffusional dissipation and boundary dissipation accompanying vacancy nucleation and absorption, are considered, but the latter is found to be negligible. For periodic arrangements of grains, diffusion formally decouples from elasticity but at the cost of a complicated boundary condition. The equilibrium of deviatorically stressed polycrystals is impossible without inclusion of interface energies. The secondary creep rate estimates correspond to the standard Nabarro-Herring model, and the volumetric creep is small. The initial (primary) creep rate is estimated to be much larger than the secondary creep rate.
Tallarita, Gianni; Peterson, Adam
2018-04-01
We perform a numerical study of the phase diagram of the model proposed in [M. Shifman, Phys. Rev. D 87, 025025 (2013)., 10.1103/PhysRevD.87.025025], which is a simple model containing non-Abelian vortices. As per the case of Abrikosov vortices, we map out a region of parameter space in which the system prefers the formation of vortices in ordered lattice structures. These are generalizations of Abrikosov vortex lattices with extra orientational moduli in the vortex cores. At sufficiently large lattice spacing the low energy theory is described by a sum of C P (1 ) theories, each located on a vortex site. As the lattice spacing becomes smaller, when the self-interaction of the orientational field becomes relevant, only an overall rotation in internal space survives.
Lattice instability and soft phonons in single-crystal La/sub 2-//sub x/Sr/sub x/CuO4
International Nuclear Information System (INIS)
Boeni, P.; Axe, J.D.; Shirane, G.
1988-01-01
The dispersion of the low-lying phonon branches of several doped and undoped single crystals of La/sub 2-//sub x/Sr/sub x/CuO 4 have been investigated by using inelastic-neutron-scattering techniques. The zone-center modes are in good agreement with Raman measurements. The reported peaks in the phonon density of states show up at energies that correspond to extrema in the dispersion curves of the transverse and longitudinal acoustic branches near the zone boundary. The tetragonal-to-orthorhombic phase transition is caused by a softening of transverse-optic-phonon mode at the X point. The rotational nature of the soft mode leads to moderate weak electron-phonon coupling and the mode is unlikely to enhance significantly conventional phonon mediated superconductivity. We did not observe any evidence for the predicted breathing-mode instability near the zone boundary
Supersymmetry on the noncommutative lattice
International Nuclear Information System (INIS)
Nishimura, Jun; Rey, Soo-Jong; Sugino, Fumihiko
2003-01-01
Built upon the proposal of Kaplan et al. (heplat{0206109}), we construct noncommutative lattice gauge theory with manifest supersymmetry. We show that such theory is naturally implementable via orbifold conditions generalizing those used by Kaplan et al. We present the prescription in detail and illustrate it for noncommutative gauge theories latticized partially in two dimensions. We point out a deformation freedom in the defining theory by a complex-parameter, reminiscent of discrete torsion in string theory. We show that, in the continuum limit, the supersymmetry is enhanced only at a particular value of the deformation parameter, determined solely by the size of the noncommutativity. (author)
Unconventional superconductivity in honeycomb lattice
Directory of Open Access Journals (Sweden)
P Sahebsara
2013-03-01
Full Text Available The possibility of symmetrical s-wave superconductivity in the honeycomb lattice is studied within a strongly correlated regime, using the Hubbard model. The superconducting order parameter is defined by introducing the Green function, which is obtained by calculating the density of the electrons . In this study showed that the superconducting order parameter appears in doping interval between 0 and 0.5, and x=0.25 is the optimum doping for the s-wave superconductivity in honeycomb lattice.
Lattice Waves, Spin Waves, and Neutron Scattering
Brockhouse, Bertram N.
1962-03-01
Use of neutron inelastic scattering to study the forces between atoms in solids is treated. One-phonon processes and lattice vibrations are discussed, and experiments that verified the existence of the quantum of lattice vibrations, the phonon, are reviewed. Dispersion curves, phonon frequencies and absorption, and models for dispersion calculations are discussed. Experiments on the crystal dynamics of metals are examined. Dispersion curves are presented and analyzed; theory of lattice dynamics is considered; effects of Fermi surfaces on dispersion curves; electron-phonon interactions, electronic structure influence on lattice vibrations, and phonon lifetimes are explored. The dispersion relation of spin waves in crystals and experiments in which dispersion curves for spin waves in Co-Fe alloy and magnons in magnetite were obtained and the reality of the magnon was demonstrated are discussed. (D.C.W)
Energy Technology Data Exchange (ETDEWEB)
Fang, Wang, E-mail: mailfangwang@163.com; Yang, Da-Xiao; Chen, Heng-Jie; Tang, Hai-Yan
2013-11-15
The spin-Hamiltonian (SH) parameters (g factors g{sub //}, g{sub ⊥} and hyperfine structure constants A{sub //}, A{sub ⊥} ) of K{sub 2}SnCl{sub 6}: Mo{sup 5+} (4d{sup 1}) crystal are theoretically studied by the use of two microscopic spin-Hamiltonian (SH) methods, the high-order perturbation theory method (PTM) and the complete diagonalization (of energy matrix) method (CDM) within the molecular orbital (MO) scheme. The contributions arising both from the crystal field and charge transfer excitations are taken into account. The investigations show that the charge transfer mechanism plays a decisive role in the understanding of the spin-Hamiltonian (SH) parameters for 4d{sup 1} ions in crystals with the strong coordinate covalence, especially for g{sub //}>g{sub ⊥} which cannot be explained in the frame work of traditional crystal field approximation (CFA). The local defect structure around Mo{sup 5+} impurity ion center is determined to be D{sub 4} {sub h} point group symmetry.
Two modifications of Y2Piv6(HPiv)6 crystals: synthesis and structures
International Nuclear Information System (INIS)
Kiseleva, E.A.; Troyanov, S.I.; Korenev, Yu.M.
2006-01-01
Crystal structure of solvate of yttrium pivalate YPiv 3 ·3HPiv is studied. Existing of two polymorphous modifications of the compound is detected. It is shown that α- and β-modifications of yttrium pivalate solvate have molecular crystal structures and are built of Y 2 Piv 6 (HPiv) 6 dimers. Difference of these two modifications is in package of dimer molecules and in center-symmetricity of dimers in α-modification structure. Molecular and crystal structure, crystal lattice parameters are determined [ru
Crystal and molecular structure of tetrathiocyanato tetrakis (triphenylphosphine oxide)uranium(IV)
Energy Technology Data Exchange (ETDEWEB)
Bombieri, G; De Paoli, G; Forsellini, E [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi; Brown, D
1979-01-01
The crystal structure of the title compound has been determined from three dimensional X-ray diffraction data. The space group and lattice parameters are given. The asymmetric unit comprises two independent U(NCS)/sub 4/(tppo)/sub 4/ molecules in each of which the coordination polyhedron around the uranium atom is close to square antiprismatic.
Na2TiGeO5: Crystal structure stability at low temperature and high pressure
DEFF Research Database (Denmark)
Waskowska, A.; Gerward, Leif; Olsen, J.S.
2008-01-01
The temperature evolution of the lattice parameters measured from 295 to 125 K exhibits a small instability below T-c approximate to 278 K, indicating ferroelastic properties of Na2TiGeO5. The behavior is related to the specific crystal structure built of polyhedral layers with shared TiO5 pyrami...
Lattice Transparency of Graphene.
Chae, Sieun; Jang, Seunghun; Choi, Won Jin; Kim, Youn Sang; Chang, Hyunju; Lee, Tae Il; Lee, Jeong-O
2017-03-08
Here, we demonstrated the transparency of graphene to the atomic arrangement of a substrate surface, i.e., the "lattice transparency" of graphene, by using hydrothermally grown ZnO nanorods as a model system. The growth behaviors of ZnO nanocrystals on graphene-coated and uncoated substrates with various crystal structures were investigated. The atomic arrangements of the nucleating ZnO nanocrystals exhibited a close match with those of the respective substrates despite the substrates being bound to the other side of the graphene. By using first-principles calculations based on density functional theory, we confirmed the energetic favorability of the nucleating phase following the atomic arrangement of the substrate even with the graphene layer present in between. In addition to transmitting information about the atomic lattice of the substrate, graphene also protected its surface. This dual role enabled the hydrothermal growth of ZnO nanorods on a Cu substrate, which otherwise dissolved in the reaction conditions when graphene was absent.
LATTICE: an interactive lattice computer code
International Nuclear Information System (INIS)
Staples, J.
1976-10-01
LATTICE is a computer code which enables an interactive user to calculate the functions of a synchrotron lattice. This program satisfies the requirements at LBL for a simple interactive lattice program by borrowing ideas from both TRANSPORT and SYNCH. A fitting routine is included
Energy Technology Data Exchange (ETDEWEB)
Tylczyński, Z., E-mail: zbigtyl@amu.edu.pl; Wiesner, M.; Trzaskowska, A.
2016-11-01
Temperature change of piezoelectric properties of (NH{sub 4}){sub 2}CuBr{sub 4}·2H{sub 2}O crystal in the low-temperature ferroelastoelectric phase is studied. The macroscopic order parameter is proved to be the h{sub 36} component of the spontaneous piezoelectric tensor. The critical exponent related with the phase transition is α=0.60±0.05.
Predicting lattice thermal conductivity with help from ab initio methods
Broido, David
2015-03-01
The lattice thermal conductivity is a fundamental transport parameter that determines the utility a material for specific thermal management applications. Materials with low thermal conductivity find applicability in thermoelectric cooling and energy harvesting. High thermal conductivity materials are urgently needed to help address the ever-growing heat dissipation problem in microelectronic devices. Predictive computational approaches can provide critical guidance in the search and development of new materials for such applications. Ab initio methods for calculating lattice thermal conductivity have demonstrated predictive capability, but while they are becoming increasingly efficient, they are still computationally expensive particularly for complex crystals with large unit cells . In this talk, I will review our work on first principles phonon transport for which the intrinsic lattice thermal conductivity is limited only by phonon-phonon scattering arising from anharmonicity. I will examine use of the phase space for anharmonic phonon scattering and the Grüneisen parameters as measures of the thermal conductivities for a range of materials and compare these to the widely used guidelines stemming from the theory of Liebfried and Schölmann. This research was supported primarily by the NSF under Grant CBET-1402949, and by the S3TEC, an Energy Frontier Research Center funded by the US DOE, office of Basic Energy Sciences under Award No. DE-SC0001299.
Lattice Vibrations in Chlorobenzenes:
DEFF Research Database (Denmark)
Reynolds, P. A.; Kjems, Jørgen; White, J. W.
1974-01-01
Lattice vibrational dispersion curves for the ``intermolecular'' modes in the triclinic, one molecule per unit cell β phase of p‐C6D4Cl2 and p‐C6H4Cl2 have been obtained by inelastic neutron scattering. The deuterated sample was investigated at 295 and at 90°K and a linear extrapolation to 0°K...... was applied in order to correct for anharmonic effects. Calculations based on the atom‐atom model for van der Waals' interaction and on general potential parameters for the aromatic compounds agree reasonably well with the experimental observations. There is no substantial improvement in fit obtained either...
International Nuclear Information System (INIS)
Goldman, A.I.; Kreyssig, A.; Prokes, K.; Pratt, D.K.; Argyriou, D.N.; Lynn, J.W.; Nandi, S.; Kimber, S.A.J.; Chen, Y.; Lee, Y.B.; Samolyuk, G.; Leao, J.B.; Poulton, S.J.; Bud'ko, S.L.; Ni, N.; Canfield, P.C.; Harmon, B.N.; McQueeney, R.J.
2009-01-01
Single-crystal neutron and high-energy x-ray diffraction measurements have identified the phase lines corresponding to transitions among the ambient-pressure paramagnetic tetragonal (T), the antiferromagnetic orthorhombic (O), and the nonmagnetic collapsed tetragonal (cT) phases of CaFe 2 As 2 . We find no evidence of additional structures for pressures of up to 2.5 GPa (at 300 K). Both the T-cT and O-cT transitions exhibit significant hysteresis effects, and we demonstrate that coexistence of the O and cT phases can occur if a nonhydrostatic component of pressure is present. Measurements of the magnetic diffraction peaks show no change in the magnetic structure or ordered moment as a function of pressure in the O phase, and we find no evidence of magnetic ordering in the cT phase. Band-structure calculations show that the transition into the cT phase results in a strong decrease in the iron 3d density of states at the Fermi energy, consistent with a loss of the magnetic moment.
DEFF Research Database (Denmark)
Periotto, Benedetta
-ray instruments. At the same time, the high-pressure experiments have benefited by the strong improvements on the high-pressure devices, in particular the diamond-anvil cell (DAC). The aim of this research project is to assess the quality of the data obtained by means of the single-crystal X-ray diffraction...... technique through the study of different mineral phases. The procedure for setting up an experiment under high-pressure conditions, using a single crystal as sample held within a DAC, are presented here with all the details of the in situ measurements at high-pressure conditions. The research project...... started with a comparison between two different DACs, in order to define the capabilities of one of the most common types of pressure device, the ETH-type DAC. Application examples of data quality analysis have been conducted on pyroxenes (NaInSi2O6, orthoenstatite MgSiO3 and LiCrSi2O6), which...
Construction of Capacity Achieving Lattice Gaussian Codes
Alghamdi, Wael
2016-04-01
We propose a new approach to proving results regarding channel coding schemes based on construction-A lattices for the Additive White Gaussian Noise (AWGN) channel that yields new characterizations of the code construction parameters, i.e., the primes and dimensions of the codes, as functions of the block-length. The approach we take introduces an averaging argument that explicitly involves the considered parameters. This averaging argument is applied to a generalized Loeliger ensemble [1] to provide a more practical proof of the existence of AWGN-good lattices, and to characterize suitable parameters for the lattice Gaussian coding scheme proposed by Ling and Belfiore [3].
Chimera states in Gaussian coupled map lattices
Li, Xiao-Wen; Bi, Ran; Sun, Yue-Xiang; Zhang, Shuo; Song, Qian-Qian
2018-04-01
We study chimera states in one-dimensional and two-dimensional Gaussian coupled map lattices through simulations and experiments. Similar to the case of global coupling oscillators, individual lattices can be regarded as being controlled by a common mean field. A space-dependent order parameter is derived from a self-consistency condition in order to represent the collective state.
Dark Solitons in FPU Lattice Chain
Wang, Deng-Long; Yang, Ru-Shu; Yang, You-Tian
2007-11-01
Based on multiple scales method, we study the nonlinear properties of a new Fermi-Pasta-Ulam lattice model analytically. It is found that the lattice chain exhibits a novel nonlinear elementary excitation, i.e. a dark soliton. Moreover, the modulation depth of dark soliton is increasing as the anharmonic parameter increases.
Dark Solitons in FPU Lattice Chain
International Nuclear Information System (INIS)
Wang Denglong; Yang Youtian; Yang Rushu
2007-01-01
Based on multiple scales method, we study the nonlinear properties of a new Fermi-Pasta-Ulam lattice model analytically. It is found that the lattice chain exhibits a novel nonlinear elementary excitation, i.e. a dark soliton. Moreover, the modulation depth of dark soliton is increasing as the anharmonic parameter increases.
Spectral Gaps in Graphene Antidot Lattices
DEFF Research Database (Denmark)
Barbaroux, Jean-Marie; Cornean, Decebal Horia; Stockmeyer, Edgardo
2017-01-01
We consider the gap creation problem in an antidot graphene lattice, i.e. a sheet of graphene with periodically distributed obstacles. We prove several spectral results concerning the size of the gap and its dependence on different natural parameters related to the antidot lattice....
International Nuclear Information System (INIS)
Zunger, A.
1975-07-01
Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)
Crystal structure and crystal growth of the polar ferrimagnet CaBaFe4O7
Perry, R. S.; Kurebayashi, H.; Gibbs, A.; Gutmann, M. J.
2018-05-01
Magnetic materials are a cornerstone for developing spintronic devices for the transport of information via magnetic excitations. To date, relatively few materials have been investigated for the purpose of spin transport, mostly due to the paucity of suitable candidates as these materials are often chemically complex and difficult to synthesize. We present the crystal growth and a structure solution on the high-temperature crystal structure of the layered, polar ferrimagnet CaBaFe4O7 , which is a possible new contender for spintronics research. The space group is identified as P 3 by refinement of single crystal and powder neutron diffraction data. At 400 K, the trigonal lattice parameters are a =11.0114 (11 )Å and c =10.330 (3 )Å . The structure is similar to the low-temperature phase with alternating layers of triangular and Kagome-arranged Fe-O tetrahedra. We also present details of the crystal growth by traveling solvent method.
International Nuclear Information System (INIS)
Mack, G.
1982-01-01
After a description of a pure Yang-Mills theory on a lattice, the author considers a three-dimensional pure U(1) lattice gauge theory. Thereafter he discusses the exact relation between lattice gauge theories with the gauge groups SU(2) and SO(3). Finally he presents Monte Carlo data on phase transitions in SU(2) and SO(3) lattice gauge models. (HSI)
Directory of Open Access Journals (Sweden)
Orsolya Gyulai
2018-04-01
Full Text Available This research work presents the use of the Quality by Design (QbD concept for optimization of the spherical agglomeration crystallization method in the case of the active agent, ambroxol hydrochloride (AMB HCl. AMB HCl spherical crystals were formulated by the spherical agglomeration method, which was applied as an antisolvent technique. Spherical crystals have good flowing properties, which makes the direct compression tableting method applicable. This means that the amount of additives used can be reduced and smaller tablets can be formed. For the risk assessment, LeanQbD Software was used. According to its results, four independent variables (mixing type and time, dT (temperature difference between solvent and antisolvent, and composition (solvent/antisolvent volume ratio and three dependent variables (mean particle size, aspect ratio, and roundness were selected. Based on these, a 2–3 mixed-level factorial design was constructed, crystallization was accomplished, and the results were evaluated using Statistica for Windows 13 program. Product assay was performed and it was revealed that improvements in the mean particle size (from ~13 to ~200 µm, roundness (from ~2.4 to ~1.5, aspect ratio (from ~1.7 to ~1.4, and flow properties were observed while polymorphic transitions were avoided.
Laser parameters of a Fe : ZnSe crystal in the 85-255-K temperature range
Voronov, AA; Kozlovskii, [No Value; Korostelin, YV; Podmar'kov, YP; Frolov, MP
The temperature dependence of the efficiency of a laser based on a Fe:ZnSe crystal grown from the vapour phase by the free-growth method is studied in the 85-255-K temperature range. As the temperature was increased, the slope efficiency of the laser with respect to absorbed energy decreased from
Gyulai, Orsolya; Kovács, Anita; Sovány, Tamás; Csóka, Ildikó; Aigner, Zoltán
2018-04-20
This research work presents the use of the Quality by Design (QbD) concept for optimization of the spherical agglomeration crystallization method in the case of the active agent, ambroxol hydrochloride (AMB HCl). AMB HCl spherical crystals were formulated by the spherical agglomeration method, which was applied as an antisolvent technique. Spherical crystals have good flowing properties, which makes the direct compression tableting method applicable. This means that the amount of additives used can be reduced and smaller tablets can be formed. For the risk assessment, LeanQbD Software was used. According to its results, four independent variables (mixing type and time, dT (temperature difference between solvent and antisolvent), and composition (solvent/antisolvent volume ratio)) and three dependent variables (mean particle size, aspect ratio, and roundness) were selected. Based on these, a 2⁻3 mixed-level factorial design was constructed, crystallization was accomplished, and the results were evaluated using Statistica for Windows 13 program. Product assay was performed and it was revealed that improvements in the mean particle size (from ~13 to ~200 µm), roundness (from ~2.4 to ~1.5), aspect ratio (from ~1.7 to ~1.4), and flow properties were observed while polymorphic transitions were avoided.
Topological magnon bands in ferromagnetic star lattice
International Nuclear Information System (INIS)
Owerre, S A
2017-01-01
The experimental observation of topological magnon bands and thermal Hall effect in a kagomé lattice ferromagnet Cu(1–3, bdc) has inspired the search for topological magnon effects in various insulating ferromagnets that lack an inversion center allowing a Dzyaloshinskii–Moriya (DM) spin–orbit interaction. The star lattice (also known as the decorated honeycomb lattice) ferromagnet is an ideal candidate for this purpose because it is a variant of the kagomé lattice with additional links that connect the up-pointing and down-pointing triangles. This gives rise to twice the unit cell of the kagomé lattice, and hence more interesting topological magnon effects. In particular, the triangular bridges on the star lattice can be coupled either ferromagnetically or antiferromagnetically which is not possible on the kagomé lattice ferromagnets. Here, we study DM-induced topological magnon bands, chiral edge modes, and thermal magnon Hall effect on the star lattice ferromagnet in different parameter regimes. The star lattice can also be visualized as the parent material from which topological magnon bands can be realized for the kagomé and honeycomb lattices in some limiting cases. (paper)
Topological magnon bands in ferromagnetic star lattice.
Owerre, S A
2017-05-10
The experimental observation of topological magnon bands and thermal Hall effect in a kagomé lattice ferromagnet Cu(1-3, bdc) has inspired the search for topological magnon effects in various insulating ferromagnets that lack an inversion center allowing a Dzyaloshinskii-Moriya (DM) spin-orbit interaction. The star lattice (also known as the decorated honeycomb lattice) ferromagnet is an ideal candidate for this purpose because it is a variant of the kagomé lattice with additional links that connect the up-pointing and down-pointing triangles. This gives rise to twice the unit cell of the kagomé lattice, and hence more interesting topological magnon effects. In particular, the triangular bridges on the star lattice can be coupled either ferromagnetically or antiferromagnetically which is not possible on the kagomé lattice ferromagnets. Here, we study DM-induced topological magnon bands, chiral edge modes, and thermal magnon Hall effect on the star lattice ferromagnet in different parameter regimes. The star lattice can also be visualized as the parent material from which topological magnon bands can be realized for the kagomé and honeycomb lattices in some limiting cases.
Lattices with unique complements
Saliĭ, V N
1988-01-01
The class of uniquely complemented lattices properly contains all Boolean lattices. However, no explicit example of a non-Boolean lattice of this class has been found. In addition, the question of whether this class contains any complete non-Boolean lattices remains unanswered. This book focuses on these classical problems of lattice theory and the various attempts to solve them. Requiring no specialized knowledge, the book is directed at researchers and students interested in general algebra and mathematical logic.
Energy Technology Data Exchange (ETDEWEB)
Moreno, E. [Centro de Estudios de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Quintero, M., E-mail: mquinter@ula.v [Centro de Estudios de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Morocoima, M.; Quintero, E.; Grima, P.; Tovar, R.; Bocaranda, P. [Centro de Estudios de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Delgado, G.E.; Contreras, J.E. [Laboratorio de Cristalografia, Departamento de Quimica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Mora, A.E.; Briceno, J.M.; Avila Godoy, R.; Fernandez, J.L. [Laboratorio de Analisis Quimico y Estructural de Materiales, Departamento de Fisica, Universidad de Los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Henao, J.A.; Macias, M.A. [Grupo de Investigacion en Quimica Estructural (GIQUE), Facultad de Ciencias, Escuela de Quimica, Universidad Industrial de Santander, Apartado aereo 678, Bucaramanga (Colombia)
2009-11-03
X-ray powder diffraction measurements and differential thermal analysis (DTA) were made on polycrystalline samples of the Cu{sub 2}Cd{sub 1-z}Mn{sub z}SnSe{sub 4} and Cu{sub 2}Cd{sub 1-z}Fe{sub z}SnSe{sub 4} alloy systems. The diffraction patterns were used to show the equilibrium conditions and to derive lattice parameter values. For Cu{sub 2}Cd{sub 0.8}Fe{sub 0.2}SnSe{sub 4} as well as for Cu{sub 2}Cd{sub 0.2}Fe{sub 0.8}SnSe{sub 4} the crystal structures were refined using the Rietveld method. It was found that the internal distortion parameter sigma decreases as Cd is replaced by either Mn and/or Fe. For the Cu{sub 2}Cd{sub 1-z}Mn{sub z}SnSe{sub 4} and Cu{sub 2}Cd{sub 1-z}Fe{sub z}SnSe{sub 4} alloy systems, only two single solid phase fields, the tetragonal stannite alpha(I4-bar2m) and the wurtz-stannite delta (Pmn2{sub 1}) structures were found to occur in the diagram. In addition to the tetragonal stannite alpha phase extra X-ray diffraction lines due to MnSe and/or FeSe{sub 2} were observed for as grown samples in the range 0.7 < z < 1.0. However, it was found that the amount of the extra phase decreased for the compressed samples.
Kondo length in bosonic lattices
Giuliano, Domenico; Sodano, Pasquale; Trombettoni, Andrea
2017-09-01
Motivated by the fact that the low-energy properties of the Kondo model can be effectively simulated in spin chains, we study the realization of the effect with bond impurities in ultracold bosonic lattices at half filling. After presenting a discussion of the effective theory and of the mapping of the bosonic chain onto a lattice spin Hamiltonian, we provide estimates for the Kondo length as a function of the parameters of the bosonic model. We point out that the Kondo length can be extracted from the integrated real-space correlation functions, which are experimentally accessible quantities in experiments with cold atoms.
Chiral symmetry on the lattice
International Nuclear Information System (INIS)
Creutz, M.
1994-11-01
The author reviews some of the difficulties associated with chiral symmetry in the context of a lattice regulator. The author discusses the structure of Wilson Fermions when the hopping parameter is in the vicinity of its critical value. Here one flavor contrasts sharply with the case of more, where a residual chiral symmetry survives anomalies. The author briefly discusses the surface mode approach, the use of mirror Fermions to cancel anomalies, and finally speculates on the problems with lattice versions of the standard model
International Nuclear Information System (INIS)
Qin, T.; Mountjoy, G.; Afify, N. D.; Reid, M. F.; Yeung, Y. Y.; Speghini, A.; Bettinelli, M.
2011-01-01
Rare-earth-doped glasses are key materials for optical technology due to the luminescent properties of 4f n ions. The crystal-field model describes the effect of local environment on transitions between 4f electrons. We present a detailed modeling study of the optical spectra of sodium disilicate glass, 33Na 2 O·67SiO 2 , doped with 0.2% and 1.0 mol%Eu 2 O 3 . This study uses very large molecular dynamics models with up to 100 Eu 3+ ions, the superposition model for covalent and overlap effects on crystal-field parameters, and realistic values for homogeneous linewidth broadening. The simulated spectra are in reasonable agreement with experiment. The trends in 7 F J energy levels across different Eu 3+ ion sites have been examined and a very detailed analysis is presented that looks at how features of the spectra are related to features of the local environment of Eu 3+ ions. Increasing the crystal-field strength S total causes the 7 F 0 energy level to decrease and causes the splitting of 7 F J manifolds to increase, and this is due to increasing mixing of 4f wave functions. To a reasonable approximation the crystal-field strength components S k depend on angular positions of ligands independently of distances to ligands. The former are seen to be more significant in determining S k , which are closely related to the rotationally invariant bond-orientational order parameters Q k . The values of S 2 are approximately linear in Q 2 , and the values of Q 2 are higher for fivefold than sixfold coordinated rare-earth ions. These results can be of importance for efforts to enhance the local environment of rare-earth ions in oxide glasses for optical applications.
Teschke, Omar; Soares, David Mendez
2017-10-01
A mother crystal formed from a transient molecular structure of (D+L) aspartic acid in solution is reported. Hexagonal structures with a lattice constant of 1.04 nm were crystallized from a solution in which three aspartic acid species coexist: right- and left-handed enantiomorphs, denoted D-aspartic and L-aspartic, respectively, and transitory (D+L) aspartic acid specie. Atomic force microscopy images of the crystalline deposits reveal domains of the transitory (D+L) aspartic acid crystal forming the substrate deposit on silicon wafers, and on top of this hexagonal lattice only L-aspartic acid is observed to conform and crystallize. A preferential crystallization mechanism is then observed for (D+L) aspartic acid crystals that seed only L-aspartic deposits by the geometrical matching of their multiple hexagonal lattice structures with periodicities of 1.04 nm and 0.52 nm, respectively.
Energy Technology Data Exchange (ETDEWEB)
Caldera, D. [Centro de Estudios de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Quintero, M. [Centro de Estudios de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela)], E-mail: mquinter@ula.ve; Morocoima, M.; Quintero, E.; Grima, P.; Marchan, N.; Moreno, E.; Bocaranda, P. [Centro de Estudios de Semiconductores, Departamento de Fisica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Delgado, G.E. [Laboratorio de Cristalografia, Departamento de Quimica, Facultad de Ciencias, Universidad de Los Andes, Merida 5101 (Venezuela); Mora, A.E.; Briceno, J.M.; Fernandez, J.L. [Laboratorio de Analisis Quimico y Estructura de Materiales, Departamento de Fisica, Universidad de Los Andes, Merida 5101 (Venezuela)
2008-06-12
X-ray powder diffraction and differential thermal analysis (DTA) measurements were made on polycrystalline samples of the Cu{sub 2}Zn{sub 1-z}Fe{sub z}GeSe{sub 4} alloy system. The diffraction patterns were used to show the equilibrium conditions and to estimate crystalline parameter values. It was found that, at room temperature, a single phase solid solution with the tetragonal stannite {alpha} structure (I4-bar2m) occurs across the whole composition range. The DTA thermograms were used to construct the phase diagram of the Cu{sub 2}Zn{sub 1-z}Fe{sub z}GeSe{sub 4} alloy system. It was confirmed that the Cu{sub 2}ZnGeSe{sub 4} compound melts incongruently. It was observed that undercooling effects occur for samples with z > 0.9.
Lattice dynamics of fcc helium at high pressure
International Nuclear Information System (INIS)
Eckert, J.; Thomlinson, W.; Shirane, G.
1977-01-01
The neutron-inelastic-scattering technique was used to measure the phonon dispersion relations in a high-density crystal of fcc He at 38 K. The crystal was grown at a pressure of 4.93 kbar and a temperature of 38.5 K in a high-pressure sample holder. Its lattice parameter was determined to be 3.915 +- 0.002 A, equivalent to a molar volume of 9.03 cm 3 /mol. The measured dispersion curves were found to be in good agreement with a recent calculation by Goldman using the first-order self-consistent phonon theory without short-range correlation functions. The strong anharmonic effects observed in earlier measurements on the crystals of 21 cm 3 /mol were found to be much less prominent in this He crystal. The magnitude of the multiphonon interference effects on the one-phonon intensities is shown to be less than half of that observed in the low-density crystals. Thermodynamic analysis of the data yielded THETA/sup M//sub D/ = 154 K which indicates that the ratio of mean amplitude of vibration to the nearest-neighbor distance is 8.6%, as opposed to nearly 30% for the lowest-density He crystals. The dependence of the phonon energies on volume is discussed with reference to the earlier work of Traylor et al. on an fcc crystal at 11.7 cm 3 /mol. Limited measurements were also made at 22 K to determine the temperature dependence of the phonon energies. Unusually large isochoric temperature shifts of as much as 15% for some phonons close to the zone center were found over the range of 22--38 K
International Nuclear Information System (INIS)
Singh, K.
1993-11-01
Using a statistical mechanical perturbation theory for isotropic-nematic transition we report a calculation of second and fourth rank orientation order parameters and thermodynamic properties for a model system of prolate ellipsoids of revolution parameterized by its length-to-width ratio. The influence of attractive potential represented by dispersion interaction on a variety of thermodynamic properties is analysed. Inclusion of fourth rank orientational order parameter in calculation slightly changes the transition parameter. (author). 7 refs, 1 tab
Effects of Cr 3+ impurity concentration on the crystallography of synthetic emerald crystals
Lee, Pei-Lun; Huang, Eugene; Lee, Jan-Shing; Yu, Shu-Cheng
2011-06-01
Flux method has been adopted for the synthesis of emerald crystals using PbO-V 2O 5 as a flux in order to study the crystallography of the synthetic crystals. In general, the hue of green color of emerald deepens with the addition of Cr 3+. The molar volume of the synthesized crystals was found to increase with the incorporation of Cr 2O 3 dopant. The substitution of Cr 3+ for Al 3+ in the octahedral sites of beryl results in the expansion of a-axis, while c-axis remains nearly unchanged. The maximum Cr 2O 3-content allowed in the crystal lattice of emerald has been found to be about 3.5 wt%. When the doping Cr 2O 3-content exceeds 3.5 wt%, a significant anomaly in lattice parameters starts to take place, accompanying the precipitation of an unknown phase in the emerald matrix.
Hornfeck, W.; Harbrecht, B.
2009-11-01
An analysis of certain types of multiplicative congruential generators - otherwise known for their application to the sequential generation of pseudo-random numbers - reveals their relation to lattice-sublattice transformations and the coordinate description of crystal structures.
Crystal structure of a novel cerium indide Ce{sub 6}Pt{sub 11}In{sub 14}
Energy Technology Data Exchange (ETDEWEB)
Stepien-Damm, J.; Bukowski, Z.; Zaremba, V.I.; Pikul, A.P.; Kaczorowski, D
2004-10-06
The crystal structure of a new intermetallic compound Ce{sub 6}Pt{sub 11}In{sub 14} has been determined from single crystal X-ray data and was refined by a full-matrix least-squares method down to R{sub 1}=0.0497 for 1215 structure factors and 96 parameters. The unit cell is monoclinic, space group C2/m, Z=2 with the lattice parameters: a=22.729(5) A, b=4.3960(10) A, c=14.780(3) A and {beta}=118.35(3) deg. . It represents a new type of crystal structure of intermetallic compounds.
International Nuclear Information System (INIS)
Ferguson, I.F.; Rogerson, A.H.
1984-01-01
The program, FIRESTAR, determines the dimensions of a crystallographic unit cell from a set of X-ray powder diffraction measurements corresponding to a set of Bragg reflections, provided that the crystal system applicable is known and the Bragg reflections have been indexed. The program includes a range of possible extrapolation functions, and the data may be weighted. Provision is made for detecting and rejecting a single 'bad' measurement, and then rejecting measurements which lie outside an error limit set in the input data. (orig.)
Information flow between weakly interacting lattices of coupled maps
Energy Technology Data Exchange (ETDEWEB)
Dobyns, York [PEAR, Princeton University, Princeton, NJ 08544-5263 (United States); Atmanspacher, Harald [Institut fuer Grenzgebiete der Psychologie und Psychohygiene, Wilhelmstr. 3a, 79098 Freiburg (Germany)]. E-mail: haa@igpp.de
2006-05-15
Weakly interacting lattices of coupled maps can be modeled as ordinary coupled map lattices separated from each other by boundary regions with small coupling parameters. We demonstrate that such weakly interacting lattices can nevertheless have unexpected and striking effects on each other. Under specific conditions, particular stability properties of the lattices are significantly influenced by their weak mutual interaction. This observation is tantamount to an efficacious information flow across the boundary.
Information flow between weakly interacting lattices of coupled maps
International Nuclear Information System (INIS)
Dobyns, York; Atmanspacher, Harald
2006-01-01
Weakly interacting lattices of coupled maps can be modeled as ordinary coupled map lattices separated from each other by boundary regions with small coupling parameters. We demonstrate that such weakly interacting lattices can nevertheless have unexpected and striking effects on each other. Under specific conditions, particular stability properties of the lattices are significantly influenced by their weak mutual interaction. This observation is tantamount to an efficacious information flow across the boundary
Introduction to Louis Michel's lattice geometry through group action
Zhilinskii, Boris
2015-01-01
Group action analysis developed and applied mainly by Louis Michel to the study of N-dimensional periodic lattices is the central subject of the book. Different basic mathematical tools currently used for the description of lattice geometry are introduced and illustrated through applications to crystal structures in two- and three-dimensional space, to abstract multi-dimensional lattices and to lattices associated with integrable dynamical systems. Starting from general Delone sets the authors turn to different symmetry and topological classifications including explicit construction of orbifolds for two- and three-dimensional point and space groups. Voronoï and Delone cells together with positive quadratic forms and lattice description by root systems are introduced to demonstrate alternative approaches to lattice geometry study. Zonotopes and zonohedral families of 2-, 3-, 4-, 5-dimensional lattices are explicitly visualized using graph theory approach. Along with crystallographic applications, qualitative ...
Effect of a Nitrogen Impurity on the Fundamental Raman Band of Diamond Single Crystals
Gusakov, G. A.; Samtsov, M. P.; Voropay, E. S.
2018-05-01
The effect of nitrogen defects in natural and synthetic diamond single crystals on the position and half-width of the fundamental Raman band was investigated. Samples containing the main types of nitrogen lattice defects at impurity contents of 1-1500 ppm were studied. The parameters of the Stokes and anti-Stokes components in Raman spectra of crystals situated in a cell with distilled water to minimize the influence of heating by the exciting laser radiation were analyzed to determine the effect of a nitrogen impurity in the diamond crystal lattice. It was shown that an increase of impurity atoms in the crystals in the studied concentration range resulted in broadening of the Raman band from 1.61 to 2.85 cm-1 and shifting of the maximum to lower frequency from 1332.65 to 1332.3 cm-1. The observed effect was directly proportional to the impurity concentration and depended on the form of the impurity incorporated into the diamond lattice. It was found that the changes in the position and half-width of the fundamental Raman band for diamond were consistent with the magnitude of crystal lattice distortions due to the presence of impurity defects and obeyed the Gruneisen law.
New integrable lattice hierarchies
International Nuclear Information System (INIS)
Pickering, Andrew; Zhu Zuonong
2006-01-01
In this Letter we give a new integrable four-field lattice hierarchy, associated to a new discrete spectral problem. We obtain our hierarchy as the compatibility condition of this spectral problem and an associated equation, constructed herein, for the time-evolution of eigenfunctions. We consider reductions of our hierarchy, which also of course admit discrete zero curvature representations, in detail. We find that our hierarchy includes many well-known integrable hierarchies as special cases, including the Toda lattice hierarchy, the modified Toda lattice hierarchy, the relativistic Toda lattice hierarchy, and the Volterra lattice hierarchy. We also obtain here a new integrable two-field lattice hierarchy, to which we give the name of Suris lattice hierarchy, since the first equation of this hierarchy has previously been given by Suris. The Hamiltonian structure of the Suris lattice hierarchy is obtained by means of a trace identity formula
International Nuclear Information System (INIS)
Guery, Adrien
2014-01-01
A digital image correlation procedure adapted to kinematic measurements in polycrystals has been developed in this work to identify parameters of crystal plasticity laws. 2D kinematic measurements are performed on the surface of 316LN austenitic steel polycrystals from a sequence of images acquired using a Scanning Electron Microscope (SEM) during in-situ tensile tests for various mean grain sizes. To enable digital image correlation, a speckle adapted to the microscopic scale is deposited onto the specimen surface by a microlithography process. Spatial distortions resulting from both patterning and SEM imaging techniques are quantified. The knowledge of the microstructure at the surface by electron backscattered diffraction allows for kinematic measurements to be performed using an unstructured finite element mesh taking as support the grain or twin boundaries. This same mesh is then used for the simulation of each tensile test on the experimental microstructure with the measured nodal displacements prescribed as boundary conditions with their time evolution. Two local crystal plasticity laws are considered to simulate the observed strain heterogeneities, namely, the Meric-Cailletaud model and the DD-CFC law developed at EDF R and D. Comparisons between measurements and simulations are performed in terms of displacements, strains but also activated slip systems. Last, an inverse identification method is proposed for the identification of the sought constitutive parameters based on both the local displacement fields and the material homogenized behavior. The parameters associated with isotropic hardening of Meric-Cailletaud law are thus identified for various mean grain sizes. It is also shown that some of the interaction parameters of slip systems can be estimated. (author)
Energy Technology Data Exchange (ETDEWEB)
Volgmann, Kai Tristan
2016-07-29
Low-dimensional diffusion was investigated to improve the understanding of the fundamentals of ion movement in condensed matter. Different model systems with different dimensionality of cation migration pathways were investigated using solidstate nuclear magnetic resonance (NMR) spectroscopy and impedance spectroscopy. Both experimental methods made it possible to complementarily study both Li and Na mobility over a wide range of jump rates. Metallic lithium as a well-known model system for isotropic diffusion was investigated using {sup 7}Li field-cycling NMR. The spin-lattice relaxation (SLR) rates were separated into an electronic contribution and a diffusion-induced contribution. The Korringa product was calculated from the actual measurements. The main focus was the comparison of different theoretical models describing the Li motion in metallic lithium. The well-known model by Bloembergen, Purcell and Pound already reproduced the data well, but two models by Sholl improved the results taking into account the type of crystal lattice and jump correlation effects. A single-vacancy diffusion mechanism was observed, but a double-vacancy mechanism was not excluded as elevated temperatures near the melting point of lithium were not available. Li{sub 0.7}Nb{sub 3}S{sub 4} is isostructural to Li{sub 0.7}Nb{sub 3}Se{sub 4} which was reported as possible 1D Li ion conductor due to its channel structure. Thus, Li{sub 0.7}Nb{sub 3}S{sub 4} was investigated as 1D model system using solid-state NMR spectroscopy. Multinuclear NMR spectroscopy gave insights into structural properties. Li dynamics was observed by several NMR methods over a wide temperature range. {sup 7}Li NMR motional narrowing led to an estimate of the activation energy for local Li hopping. {sup 7}Li NMR spin-alignment echo (SAE) was used for the determination of Li jump rates on a macroscopic scale. Possible dimensionality effects were investigated by {sup 7}Li NMR SLR. Out of the phase system Li{sub 2}O
Large Scale DD Simulation Results for Crystal Plasticity Parameters in Fe-Cr And Fe-Ni Systems
Energy Technology Data Exchange (ETDEWEB)
Zbib, Hussein M.; Li, Dongsheng; Sun, Xin; Khaleel, Mohammad A.
2012-04-30
The development of viable nuclear energy source depends on ensuring structural materials integrity. Structural materials in nuclear reactors will operate in harsh radiation conditions coupled with high level hydrogen and helium production, as well as formation of high density of point defects and defect clusters, and thus will experience severe degradation of mechanical properties. Therefore, the main objective of this work is to develop a capability that predicts aging behavior and in-service lifetime of nuclear reactor components and, thus provide an instrumental tool for tailoring materials design and development for application in future nuclear reactor technologies. Towards this end goal, the long term effort is to develop a physically based multiscale modeling hierarchy, validated and verified, to address outstanding questions regarding the effects of irradiation on materials microstructure and mechanical properties during extended service in the fission and fusion environments. The focus of the current investigation is on modern steels for use in nuclear reactors including high strength ferritic-martensitic steels (Fe-Cr-Ni alloys). The effort is to develop a predicative capability for the influence of irradiation on mechanical behavior. Irradiation hardening is related to structural information crossing different length scales, such as composition, dislocation, and crystal orientation distribution. To predict effective hardening, the influence factors along different length scales should be considered. Therefore, a hierarchical upscaling methodology is implemented in this work in which relevant information is passed between models at three scales, namely, from molecular dynamics to dislocation dynamics to dislocation-based crystal plasticity. The molecular dynamics (MD) was used to predict the dislocation mobility in body centered cubic (bcc) Fe and its Ni and Cr alloys. The results are then passed on to dislocation dynamics to predict the critical resolved
Sangeetha, K.; Guru Prasad, L.; Mathammal, R.
2018-03-01
4-nitrotoluene-2-sulphonic acid dihydrate single crystals have been developed using slow evaporation technique in methanol. Lattice parameters of the NTSAD crystal have been calculated and it confirms the grown material. The intermolecular interactions are studied from the 3D Hirshfeld surface analysis and 2D fingerprint plots. The NMR spectral analysis has been carried out to confirm the molecular structure of the grown material. Optical properties have been obtained from UV-VIS spectral analysis and photoluminescence studies. Frequency conversion property of the NTSAD crystal was investigated with the aid of Kurtz and Perry method.
Malkin, B Z; Lummen, T T A; van Loosdrecht, P H M; Dhalenne, G; Zakirov, A R
2010-07-14
The experimental temperature dependence (T = 2-300 K) of single crystal bulk and site susceptibilities of rare earth titanate pyrochlores R(2)Ti(2)O(7) (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb) is analyzed in the framework of crystal field theory and a mean field approximation. Analytical expressions for the site and bulk susceptibilities of the pyrochlore lattice are derived taking into account long range dipole-dipole interactions and anisotropic exchange interactions between the nearest neighbor rare earth ions. The sets of crystal field parameters and anisotropic exchange coupling constants have been determined and their variations along the lanthanide series are discussed.
Dispersive photonic crystals from the plane wave method
Energy Technology Data Exchange (ETDEWEB)
Guevara-Cabrera, E.; Palomino-Ovando, M.A. [Facultad de Ciencias Físico Matemáticas, Benemérita Universidad Autónoma de Puebla, Apdo. Post. 165, Puebla, Pue. 72000, México (Mexico); Flores-Desirena, B., E-mail: bflores@fcfm.buap.mx [Facultad de Ciencias Físico Matemáticas, Benemérita Universidad Autónoma de Puebla, Apdo. Post. 165, Puebla, Pue. 72000, México (Mexico); Gaspar-Armenta, J.A. [Departamento de Investigación en Física de la Universidad de Sonora Apdo, Post 5-088, Hermosillo Sonora 83190, México (Mexico)
2016-03-01
Nowadays photonic crystals are widely used in many different applications. One of the most used methods to compute their band structure is the plane wave method (PWM). However, it can only be applied directly to non-dispersive media and be extended to systems with a few model dielectric functions. We explore an extension of the PWM to photonic crystals containing dispersive materials, that solves an eigenvalue equation for the Bloch wave vectors. First we compare our calculation with analytical results for one dimensional photonic crystals containing Si using experimental values of its optical parameters, and obtainig very well agreement, even for the spectrum region with strong absorption. Then, using the same method, we computed the band structure for a two dimensional photonic crystal without absorption, formed by an square array of MgO cylinders in air. The optical parameters for MgO were modeled with the Lorentz dielectric function. Finally, we studied an array of MgO cylinders in a metal, using Drude model without absorption, for the metal dielectric function. For this last case, we study the gap–midgap ratio as a function of the filling fraction for both the square and triangular lattice. The gap–midgap ratio is larger for the triangular lattice, with a maximum value of 10% for a filling fraction of 0.6. Our results show that the method can be applied to dispersive materials, and then to a wide range of applications where photonic crystals can be used.
International Nuclear Information System (INIS)
Quintero, E.; Tovar, R.; Quintero, M.; Delgado, G.E.; Morocoima, M.; Caldera, D.; Ruiz, J.; Mora, A.E.; Briceno, M.; Fernandez, J.L.
2007-01-01
X-ray powder diffraction measurements and differential thermal analysis (DTA) were made on polycrystalline samples of the Cu 2 Cd 1-z Mn z GeSe 4 and Cu 2 Cd 1-z Fe z GeSe 4 alloy systems. The diffraction patterns were used to show the equilibrium conditions and to derive lattice parameter values. The effect of the annealing temperature and cooling rate to room temperature are discussed. For the Cu 2 Cd 1-z Fe z GeSe 4 system, only two single solid phase fields, the tetragonal stannite α and the wurtz-stannite δ structures were found to occur in the diagram. For the Cu 2 Cd 1-z Mn z GeSe 4 system, in addition to the tetragonal stannite α and the wurtz-stannite δ phases, MnSe was found to exist in the diagram. The DTA experiments showed that the cooling curves for both systems exhibited effects of undercooling
Ising antiferromagnet on the Archimedean lattices
Yu, Unjong
2015-06-01
Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.
Generalized isothermic lattices
International Nuclear Information System (INIS)
Doliwa, Adam
2007-01-01
We study multi-dimensional quadrilateral lattices satisfying simultaneously two integrable constraints: a quadratic constraint and the projective Moutard constraint. When the lattice is two dimensional and the quadric under consideration is the Moebius sphere one obtains, after the stereographic projection, the discrete isothermic surfaces defined by Bobenko and Pinkall by an algebraic constraint imposed on the (complex) cross-ratio of the circular lattice. We derive the analogous condition for our generalized isothermic lattices using Steiner's projective structure of conics, and we present basic geometric constructions which encode integrability of the lattice. In particular, we introduce the Darboux transformation of the generalized isothermic lattice and we derive the corresponding Bianchi permutability principle. Finally, we study two-dimensional generalized isothermic lattices, in particular geometry of their initial boundary value problem
Three-dimensional function photonic crystals
Zhang, Hai-Feng
2017-11-01
In this paper, the properties of the photonic band gaps (PBGs) of three-dimensional (3D) function photonic crystals (PCs) are theoretically investigated by a modified plane wave expansion (PWE) method, whose equations for computations are deduced. The configuration of 3D function PCs is the dielectric spheres inserted in the air background with simple-cubic (SC) lattices whose dielectric constants are the functions of space coordinates, which can be realized by the electro-optical or optical Kerr effect in the practice. The influences of the parameter for 3D function PCs on the PBGs also are discussed. The calculated results show that the bandwidths and number of PBGs can be tuned with different distributions of function dielectrics. Compared with the conventional 3D dielectric PCs with SC lattices, the larger and more PBGs can be obtained in the 3D function PCs. Those results provide a new way to design the novel practical devices.
Tuning the Lattice Parameter of In
Pietra, F.; De Trizio, L.; Hoekstra, Anne W.; Renaud, N.; Prato, Mirko; Grozema, F.C.; Baesjou, Patrick J.; Koole, Rolf; Manna, L.; Houtepen, A.J.
2016-01-01
Colloidal quantum dots (QDs) show great promise as LED phosphors due to their tunable narrow-band emission and ability to produce high-quality white light. Currently, the most suitable QDs for lighting applications are based on cadmium, which presents a toxicity problem for consumer applications.
Energy Technology Data Exchange (ETDEWEB)
Ulbrich, Gregor
2015-07-23
In this work it could be shown that Skull-Melting is a suitable method for growing ceria single crystals. Twenty different ceria-based single crystals could be manufactured. It was possible to dope ceria single crystals with Gd, Sm, Y, Zr, Ti, Ta, and Pr in different concentrations. Also co-doping with the named metals was realized. However, there remain some problems for growing ceria-based single crystals by Skull-Melting. As ignition metal zirconium was used because no ceria-based material works well. For that reason all single crystals show small zirconium contamination. Another problem is the formation of oxygen by the heat-induced reduction of ceria during the melting process. Because of that the skull of sintered material is often destroyed by gas pressure. This problem had to be solved individually for every single crystal. The obtained single crystals were characterized using different methods. To ensure the single crystal character the y were examined by Laue diffraction. All manufactured crystals are single crystals. Also powder diffraction patterns of the milled and oxidized samples were measured. For the determination of symmetry and metric the structural parameters were analyzed by the Rietveld method. All synthesized materials crystallize in space group Fm-3m known from calcium fluoride. The cubic lattice parameter a was determined for all crystals. In the case of series with different cerium and zirconium concentrations a linear correlation between cerium content and cubic lattice parameter was detected. The elemental composition was determined by WDX. All crystals show a homogeneous elemental distribution. The oxygen content was calculated because the WDX method isn't useful for determination.
Impact-parameter dependence of energy loss for 625-keV H+ ions in Si single crystals
International Nuclear Information System (INIS)
Dygo, A.; Boshart, M.A.; Seiberling, L.E.; Kabachnik, N.M.
1994-01-01
The energy distributions for 625-keV H + ions transmitted through thin Si single crystals are studied for detailed angular scans through the left-angle 110 right-angle and left-angle 100 right-angle axial as well as the {111} and {110} planar channels. Well-resolved structures in the distributions taken near the left-angle 110 right-angle axial direction are observed. The experimental energy-loss distributions are very well reproduced by a Monte Carlo simulation using the semiclassical approximation model for core electrons and the two-component free-electron-gas model for valence electrons. The best fit to the data is obtained if the model energy losses are scaled up for core electrons and down for valence electrons by several percent. The experimental distributions can also be reproduced by assuming the mean excitation energy for distant collisions of the ion with core electrons equal to 1.4 times the binding energy for a given shell. No significant differences between the distributions obtained using the solid-state and free-atom valence electron densities have been found. The evolution of the distributions for the left-angle 110 right-angle axial scan is discussed in terms of ion trajectories and the flux distribution. Also, the azimuthally averaged mean energy loss is studied as a function of tilt angle with respect to the left-angle 110 right-angle axis
Baghdasaryan, Tigran; Geernaert, Thomas; Chah, Karima; Caucheteur, Christophe; Schuster, Kay; Kobelke, Jens; Thienpont, Hugo; Berghmans, Francis
2018-04-03
It is common belief that photonic crystals behave similarly to isotropic and transparent media only when their feature sizes are much smaller than the wavelength of light. Here, we counter that belief and we report on photonic crystals that are transparent for anomalously high normalized frequencies up to 0.9, where the crystal's feature sizes are comparable with the free space wavelength. Using traditional photonic band theory, we demonstrate that the isofrequency curves can be circular in the region above the first stop band for triangular lattice photonic crystals. In addition, by simulating how efficiently a tightly focused Gaussian beam propagates through the photonic crystal slab, we judge on the photonic crystal's transparency rather than on isotropy only. Using this approach, we identified a wide range of photonic crystal parameters that provide anomalous transparency. Our findings indicate the possibility to scale up the features of photonic crystals and to extend their operational wavelength range for applications including optical cloaking and graded index guiding. We applied our result in the domain of femtosecond laser micromachining, by demonstrating what we believe to be the first point-by-point grating inscribed in a multi-ring photonic crystal fiber.
Waveguiding in supported phononic crystal plates
International Nuclear Information System (INIS)
Vasseur, J; Hladky-Hennion, A-C; Deymier, P; Djafari-Rouhani, B; Duval, F; Dubus, B; Pennec, Y
2007-01-01
We investigate, with the help of the finite element method, the existence of absolute band gaps in the band structure of a free-standing phononic crystal plate and of a phononic crystal slab deposited on a substrate. The two-dimensional phononic crystal is constituted by a square array of holes drilled in an active piezoelectric (PZT5A or AlN) matrix. For both matrix materials, an absolute band gap occurs in the band structure of the free-standing plate provided the thickness of the plate is on the order of magnitude of the lattice parameter. When the plate is deposited on a Si substrate, the absolute band gap still remains when the matrix of the phononic crystal is made of PZT5A. The AlN phononic crystal plate losses its gap when supported by the Si substrate. In the case of the PZT5A matrix, we also study the possibility of localized modes associated with a linear defect created by removing one row of air holes in the deposited phononic crystal plate
International Nuclear Information System (INIS)
Maciel, A.K.A.
1977-03-01
The electronic structure of the interstitial hydrogen atom in KF, NaCl, KCl, and RbCl cristals has been studied using the self-consistent-field multiple-scattering Xα method. In the present calculation a cluster constituted by the hydrogen atom surrounded by its first anion and cation neighbors in a cubic shell has been used. The optical transition energies and hyperfine contact parameters with the interstitial proton and the first shell nuclei have been evaluated. The agreement obtained with the experimental data and the relative independence of the method under variations of its intrinsic parameters, indicate that this method can be adequate to the study of defects in ionic cristals. (author) [pt
Fuel lattice design using heuristics and new strategies
Energy Technology Data Exchange (ETDEWEB)
Ortiz S, J. J.; Castillo M, J. A.; Torres V, M.; Perusquia del Cueto, R. [ININ, Carretera Mexico-Toluca s/n, Ocoyoacac 52750, Estado de Mexico (Mexico); Pelta, D. A. [ETS Ingenieria Informatica y Telecomunicaciones, Universidad de Granada, Daniel Saucedo Aranda s/n, 18071 Granada (Spain); Campos S, Y., E-mail: juanjose.ortiz@inin.gob.m [IPN, Escuela Superior de Fisica y Matematicas, Unidad Profesional Adolfo Lopez Mateos, Edif. 9, 07738 Mexico D. F. (Mexico)
2010-10-15
This work show some results of the fuel lattice design in BWRs when some allocation pin rod rules are not taking into account. Heuristics techniques like Path Re linking and Greedy to design fuel lattices were used. The scope of this work is to search about how do classical rules in design fuel lattices affect the heuristics techniques results and the fuel lattice quality. The fuel lattices quality is measured by Power Peaking Factor and Infinite Multiplication Factor at the beginning of the fuel lattice life. CASMO-4 code to calculate these parameters was used. The analyzed rules are the following: pin rods with lowest uranium enrichment are only allocated in the fuel lattice corner, and pin rods with gadolinium cannot allocated in the fuel lattice edge. Fuel lattices with and without gadolinium in the main diagonal were studied. Some fuel lattices were simulated in an equilibrium cycle fuel reload, using Simulate-3 to verify their performance. So, the effective multiplication factor and thermal limits can be verified. The obtained results show a good performance in some fuel lattices designed, even thought, the knowing rules were not implemented. A fuel lattice performance and fuel lattice design characteristics analysis was made. To the realized tests, a dell workstation was used, under Li nux platform. (Author)
Fuel lattice design using heuristics and new strategies
International Nuclear Information System (INIS)
Ortiz S, J. J.; Castillo M, J. A.; Torres V, M.; Perusquia del Cueto, R.; Pelta, D. A.; Campos S, Y.
2010-10-01
This work show some results of the fuel lattice design in BWRs when some allocation pin rod rules are not taking into account. Heuristics techniques like Path Re linking and Greedy to design fuel lattices were used. The scope of this work is to search about how do classical rules in design fuel lattices affect the heuristics techniques results and the fuel lattice quality. The fuel lattices quality is measured by Power Peaking Factor and Infinite Multiplication Factor at the beginning of the fuel lattice life. CASMO-4 code to calculate these parameters was used. The analyzed rules are the following: pin rods with lowest uranium enrichment are only allocated in the fuel lattice corner, and pin rods with gadolinium cannot allocated in the fuel lattice edge. Fuel lattices with and without gadolinium in the main diagonal were studied. Some fuel lattices were simulated in an equilibrium cycle fuel reload, using Simulate-3 to verify their performance. So, the effective multiplication factor and thermal limits can be verified. The obtained results show a good performance in some fuel lattices designed, even thought, the knowing rules were not implemented. A fuel lattice performance and fuel lattice design characteristics analysis was made. To the realized tests, a dell workstation was used, under Li nux platform. (Author)
Computer modeling of liquid crystals
International Nuclear Information System (INIS)
Al-Barwani, M.S.
1999-01-01
In this thesis, we investigate several aspects of the behaviour of liquid crystal molecules near interfaces using computer simulation. We briefly discuss experiment, theoretical and computer simulation studies of some of the liquid crystal interfaces. We then describe three essentially independent research topics. The first of these concerns extensive simulations of a liquid crystal formed by long flexible molecules. We examined the bulk behaviour of the model and its structure. Studies of a film of smectic liquid crystal surrounded by vapour were also carried out. Extensive simulations were also done for a long-molecule/short-molecule mixture, studies were then carried out to investigate the liquid-vapour interface of the mixture. Next, we report the results of large scale simulations of soft-spherocylinders of two different lengths. We examined the bulk coexistence of the nematic and isotropic phases of the model. Once the bulk coexistence behaviour was known, properties of the nematic-isotropic interface were investigated. This was done by fitting order parameter and density profiles to appropriate mathematical functions and calculating the biaxial order parameter. We briefly discuss the ordering at the interfaces and make attempts to calculate the surface tension. Finally, in our third project, we study the effects of different surface topographies on creating bistable nematic liquid crystal devices. This was carried out using a model based on the discretisation of the free energy on a lattice. We use simulation to find the lowest energy states and investigate if they are degenerate in energy. We also test our model by studying the Frederiks transition and comparing with analytical and other simulation results. (author)
Calculating luminosity for a coupled Tevatron lattice
International Nuclear Information System (INIS)
Holt, J.A.; Martens, M.A.; Michelotti, L.; Goderre, G.
1995-05-01
The traditional formula for calculating luminosity assumes an uncoupled lattice and makes use of one-degree-of-freedom lattice functions, β H and β v , for relating transverse beam widths to emittances. Strong coupling requires changing this approach. It is simplest to employ directly the linear normal form coordinates of the one turn map. An equilibrium distribution in phase space is expressed as a function of the Jacobian's eigenvectors and beam size parameters or emittances. Using the equilibrium distributions an expression for the luminosity was derived and applied to the Tevatron lattice, which was coupled due to a quadrupole roll
Directory of Open Access Journals (Sweden)
Wei Xu
2013-01-01
Full Text Available The light extraction efficiency of organic light-emitting diodes (OLED is greatly limited due to the difference in refractive indexes between materials of OLED. We fabricated OLED with photonic crystal microstructures in the interface between the glass substrate and the ITO anode. The light extraction efficiency can be improved by utilizing photonic crystals; however, the anisotropy effect of light extraction was clearly observed in experiment. To optimize the device performance, the effect of photonic crystal on both light extraction and angular distribution was investigated using finite-difference time domain (FDTD method. We simulated the photonic crystals with the structure of square lattice and triangle lattice. We analyzed the improvement of these structures in the light extraction efficiency of the OLED and the influence of arrangement, depth, period, and diameter on anisotropy. The optimized geometric parameters were provided, which will provide the theoretical support for designing the high performance OLED.
Growth and optical characterizations on 3-aminophenol perchlorate (3-AMPP) crystal
Energy Technology Data Exchange (ETDEWEB)
Boopathi, K., E-mail: ramasamyp@ssn.edu.in; Ramasamy, P., E-mail: ramasamyp@ssn.edu.in [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam-603110 (India)
2014-04-24
A single crystal of organic nonlinear optical material 3-aminophenol perchlorate (3-AMP) was successfully grown by the slow evaporation solution method. Single-crystal X-ray diffractrometer was utilized to measure unit cell parameters and to confirm lattice parameter. 3-aminophenol perchlorate belongs to monoclinic space group P2{sub 1}. The optical transparency window in the UV-vis-NIR region is found to be good for nonlinear optical applications second harmonic studies were carried out. The second harmonic output intensity was tested using the Kurtz and Perry powder method and was found to be 1.1 times that of potassium dihydrogen phosphate (KDP)
Directory of Open Access Journals (Sweden)
Chia-Ho Huang
2014-01-01
Full Text Available CIGS films are prepared by single-stage annealing of the solid Se-coated In/Cu-Ga bilayer precursor. The annealing processes were performed using various Ar pressures, heating rates, and soaking times. A higher Ar pressure is needed to fabricate highly crystalline CIGS films, as no extra Se-vapor source is supplied. As the heating rate increases, the surface morphologies of the CIGS films become looser and some cracks are observed. However, the influence of soaking time is insignificant and the selenization process only requires a short time when the precursors are selenized at a higher temperature with a lower heating rate and a higher Ar pressure. In this study, a dense chalcopyrite CIGS film with a thickness of about 1.5-1.6 μm, with large grains (~1.2 μm and no cracking or peeling is obtained after selenizing at a temperature of 550°C, an Ar pressure of 300 Torr, a heating rate of 60°C/min, and a soaking time of 20 min. By adequate design of the stacked precursor and controlling the annealing parameters, single-stage annealing of the solid Se-coated In/Cu-Ga bilayer precursor is simplified for the fabrication of a fully crystallized chalcopyrite CIGS absorber layers with good crystallization and large grains.
Tran Thi, Thu Nhi; Morse, J; Caliste, D; Fernandez, B; Eon, D; Härtwig, J; Barbay, C; Mer-Calfati, C; Tranchant, N; Arnault, J C; Lafford, T A; Baruchel, J
2017-04-01
Bragg diffraction imaging enables the quality of synthetic single-crystal diamond substrates and their overgrown, mostly doped, diamond layers to be characterized. This is very important for improving diamond-based devices produced for X-ray optics and power electronics applications. The usual first step for this characterization is white-beam X-ray diffraction topography, which is a simple and fast method to identify the extended defects (dislocations, growth sectors, boundaries, stacking faults, overall curvature etc. ) within the crystal. This allows easy and quick comparison of the crystal quality of diamond plates available from various commercial suppliers. When needed, rocking curve imaging (RCI) is also employed, which is the quantitative counterpart of monochromatic Bragg diffraction imaging. RCI enables the local determination of both the effective misorientation, which results from lattice parameter variation and the local lattice tilt, and the local Bragg position. Maps derived from these parameters are used to measure the magnitude of the distortions associated with polishing damage and the depth of this damage within the volume of the crystal. For overgrown layers, these maps also reveal the distortion induced by the incorporation of impurities such as boron, or the lattice parameter variations associated with the presence of growth-incorporated nitrogen. These techniques are described, and their capabilities for studying the quality of diamond substrates and overgrown layers, and the surface damage caused by mechanical polishing, are illustrated by examples.
Chiral Schwinger model and lattice fermionic regularizations
International Nuclear Information System (INIS)
Kieu, T.D.; Sen, D.; Xue, S.
1988-01-01
The chiral Schwinger model is studied on the lattice with use of Wilson fermions. The arbitrary mass term for the gauge boson is shown to originate from the arbitrariness of the Wilson parameter, which is required to avoid the doubling phenomenon on the lattice. The necessity for such a term is thus demonstrated in contrast to the mere admissibility as indicated by previous continuum calculations
Energy Technology Data Exchange (ETDEWEB)
Carrete, Alex; Placidi, Marcel; Shavel, Alexey [Catalonia Institute for Energy Research - IREC, Sant Adria del Besos, Barcelona (Spain); Perez-Rodriguez, Alejandro [Catalonia Institute for Energy Research - IREC, Sant Adria del Besos, Barcelona (Spain); IN2UB, Departament d' Electronica, Universitat de Barcelona (Spain); Cabot, Andreu [Catalonia Institute for Energy Research - IREC, Sant Adria del Besos, Barcelona (Spain); Institucio Catalana de Recerca i Estudis Avancats - ICREA, Barcelona (Spain)
2015-01-01
To produce smooth, crack-free, and highly crystalline absorber layers are the main challenges in the fabrication of thin film solar cells using nanoparticle-based solution-processing technologies. In this work, we report on the optimization of the spray deposition parameters to produce highly homogeneous CuIn{sub 1-x}Ga{sub x}S{sub 2} thin films with controlled thickness using nanoparticle-based inks. We further explore the use of inorganic ligand exchange strategies to introduce metal ions able to promote crystallization during the selenization of the layers, removing structural defects and grain boundaries that potentially act as recombination centers. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
International Nuclear Information System (INIS)
Kucharczyk, M.; Olszewski, S.
1982-01-01
The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)
Cheng, Szu-Cheng; Jheng, Shih-Da
2016-08-22
This paper reports a novel type of vortex lattice, referred to as a bubble crystal, which was discovered in rapidly rotating Bose gases with long-range interactions. Bubble crystals differ from vortex lattices which possess a single quantum flux per unit cell, while atoms in bubble crystals are clustered periodically and surrounded by vortices. No existing model is able to describe the vortex structure of bubble crystals; however, we identified a mathematical lattice, which is a subset of coherent states and exists periodically in the physical space. This lattice is called a von Neumann lattice, and when it possesses a single vortex per unit cell, it presents the same geometrical structure as an Abrikosov lattice. In this report, we extend the von Neumann lattice to one with an integral number of flux quanta per unit cell and demonstrate that von Neumann lattices well reproduce the translational properties of bubble crystals. Numerical simulations confirm that, as a generalized vortex, a von Neumann lattice can be physically realized using vortex lattices in rapidly rotating Bose gases with dipole interatomic interactions.
Lattice Entertain You: Paper Modeling of the 14 Bravais Lattices on Youtube
Sein, Lawrence T., Jr.; Sein, Sarajane E.
2015-01-01
A system for the construction of double-sided paper models of the 14 Bravais lattices, and important crystal structures derived from them, is described. The system allows the combination of multiple unit cells, so as to better represent the overall three-dimensional structure. Students and instructors can view the models in use on the popular…
Crystal growth and mechanical hardness of In{sub 2}Se{sub 2.7}Sb{sub 0.3} single crystal
Energy Technology Data Exchange (ETDEWEB)
Patel, Piyush, E-mail: piyush-patel130@yahoo.com; Vyas, S. M., E-mail: s-m-vyas-gu@hotmail.com; Patel, Vimal; Pavagadhi, Himanshu [Department of Physics, School of Science, Gujarat University, Ahmedabad, Gujarat, India-380009 (India); Solanki, Mitesh [panditdindayal Petroleum University, Gandhinagar. Gujarat (India); Jani, Maunik P. [BITS Edu Campus, Varnama, Vadodara, Gujarat (India)
2015-08-28
The III-VI compound semiconductors is important for the fabrication of ionizing radiation detectors, solid-state electrodes, and photosensitive heterostructures, solar cell and ionic batteries. In this paper, In{sub 2}Se{sub 2.7} Sb{sub 0.3} single crystals were grown by the Bridgman method with temperature gradient of 60 °C/cm and the growth velocity 0.5cm/hr. The as-grown crystals were examined under the optical microscope for surface study, a various growth features observed on top free surface of the single crystal which is predominant of layers growth mechanism. The lattice parameters of as-grown crystal was determined by the XRD analysis. A Vickers’ projection microscope were used for the study of microhardness on the as-cleaved, cold-worked and annealed samples of the crystals, the results were discussed, and reported in detail.
Crystal Growth of Ca3Nb(Ga1−xAlx3Si2O14 Piezoelectric Single Crystals with Various Al Concentrations
Directory of Open Access Journals (Sweden)
Yuui Yokota
2015-08-01
Full Text Available Ca3Nb(Ga1−xAlx3Si2O14 (CNGAS single crystals with various Al concentrations were grown by a micro-pulling-down (µ-PD method and their crystal structures, chemical compositions, crystallinities were investigated. CNGAS crystals with x = 0.2, 0.4 and 0.6 indicated a single phase of langasite-type structure without any secondary phases. In contrast, the crystals with x = 0.8 and 1 included some secondary phases in addition to the langasite-type phase. Lattice parameters, a- and c-axes lengths, of the langasite-type phase systematically decreased with an increase of Al concentration. The results of chemical composition analysis revealed that the actual Al concentrations in as-grown crystals were almost consistent with the nominal compositions. In addition, there was no large segregation of each cation along the growth direction.
Effects of the crystallization parameters on the fabrication of ultrathin capacitors of PbTiO3
Directory of Open Access Journals (Sweden)
Fernández, R.
2010-02-01
Full Text Available Ultrathin ferroelectric films have interesting potential applications, for example, as transducer elements of nanoelectromechanical systems (NEMS. However, to be integrated in devices, several problems related to their preparation must be solved. In this work we focus on the fabrication of functional capacitors, i.e., without electrical shorts, from PbTiO3 ultrathin films obtained by chemical solution deposition. It has been shown that above a certain grain size to thickness ratio the films break up into isolated structures. Therefore, the control of grain growth by a reduction of the crystallization temperature must be analyzed and the effects on the properties of the ferroelectric films described. With the optimized processing conditions, functional PbTiO3 capacitors of around 40 nm thick with less contribution of leakage currents are obtained.Las láminas ultradelgadas ferroeléctricas tienen aplicaciones potenciales de gran interés, por ejemplo, como elementos transductores de los sistemas nanoelectromecánicos (NEMS. Pero para que puedan ser integradas de manera efectiva en dispositivos reales, varios problemas relacionados con su preparación deben ser resueltos primero. En este trabajo nos centramos en la fabricación de condensadores funcionales, es decir, sin cortos eléctricos, a partir de láminas ultadelgadas de PbTiO3 obtenidas por depósito de disoluciones. Se ha demostrado que por encima de un cierto valor del cociente entre el tamaño de grano y el espesor de la lámina, ésta se separa en estructuras aisladas, perdiendo su continuidad. Por tanto, el control del crecimiento de grano a través de la reducción de la temperatura de cristalización debe ser estudiada, así como sus efectos en las propiedades de las láminas ferroeléctricas. Usando condiciones de procesado óptimas se consiguen preparar condensadores funcionales de PbTiO3 de aproximadamente 40 nm de espesor con una baja contribución de las corrientes de pérdidas.
Lattice theory for nonspecialists
International Nuclear Information System (INIS)
Hari Dass, N.D.
1984-01-01
These lectures were delivered as part of the academic training programme at the NIKHEF-H. These lectures were intended primarily for experimentalists, and theorists not specializing in lattice methods. The goal was to present the essential spirit behind the lattice approach and consequently the author has concentrated mostly on issues of principle rather than on presenting a large amount of detail. In particular, the author emphasizes the deep theoretical infra-structure that has made lattice studies meaningful. At the same time, he has avoided the use of heavy formalisms as they tend to obscure the basic issues for people trying to approach this subject for the first time. The essential ideas are illustrated with elementary soluble examples not involving complicated mathematics. The following subjects are discussed: three ways of solving the harmonic oscillator problem; latticization; gauge fields on a lattice; QCD observables; how to solve lattice theories. (Auth.)
Lattice dynamics of cubic Cs2NaLnX6 and CsNaLn1-xLn'xX6 elpasolites
International Nuclear Information System (INIS)
Acevedo, R.; Poblete, V.; Alzamora, R.; Venegas, R.; Navarro, G.; Henriquez, C.
1999-01-01
Crystal lattice dynamics of stoichiometric Cs 2 NaLnX 6 and nonstoichiometric CsNaLn 1-x Ln' x X 6 , 0.01 ≤ x ≤ 0.10, Ln and Ln' are trivalent positive lanthanide ions and X is chlorine or bromine, were studied.. Phonon dispersion relations were computed for similar compound, Cs 2 UBr 6 , and vibronic absorption spectra with reduced number of required input parameters are considered on the basis of proposed model. (author)
Spin and lattice structures of single-crystalline SrFe2As2
Zhao, Jun; Ratcliff, W., II; Lynn, J. W.; Chen, G. F.; Luo, J. L.; Wang, N. L.; Hu, Jiangping; Dai, Pengcheng
2008-10-01
We use neutron scattering to study the spin and lattice structure of single-crystal SrFe2As2 , the parent compound of the FeAs-based superconductor (Sr,K)Fe2As2 . We find that SrFe2As2 exhibits an abrupt structural phase transition at 220 K, where the structure changes from tetragonal with lattice parameters c>a=b to orthorhombic with c>a>b . At almost the same temperature, Fe spins develop a collinear antiferromagnetic structure along the orthorhombic a axis with spin direction parallel to this a axis. These results are consistent with earlier work on the RFeAsO ( R=rare earth) families of materials and on BaFe2As2 , and therefore suggest that static antiferromagnetic order is ubiquitous for the parent compounds of these FeAs-based high-transition temperature superconductors.