The lattice parameter of highly pure silicon single crystals
Becker, P.; Scyfried, P.; Siegert, H.
1982-08-01
From crystal to crystal comparison, the d 220 lattice spacing in PERFX and WASO silicon crystals used in the only two existing absolute measurements have been found to be equal within ±2×10-7 d 220. This demonstrates that generic variabilities of the two crystals account only for a small part of the 1.8×10-6 d 220 difference in the two absolute measurements. In a new series of 336 single measurements, our d 220 value reported recently has been confirmed within ±2×10-8 d 220. From these results we derive the following lattice parameter for highly pure silicon single crystals: a 0=(543 102.018±0.034) fm (at 22.5°C, in vacuum).
Large-lattice-parameter perovskite single-crystal substrates
Uecker, Reinhard; Bertram, Rainer; Brützam, Mario; Galazka, Zbigniew; Gesing, Thorsten M.; Guguschev, Christo; Klimm, Detlef; Klupsch, Michael; Kwasniewski, Albert; Schlom, Darrell G.
2017-01-01
The pseudobinary system LaLuO3-LaScO3 was explored in hopes of discovering new perovskite-type substrates with pseudocubic lattice parameters above 4 Å. A complete solid solution of the type (LaLuO3)1-x(LaScO3)x forms between the end members LaLuO3 and LaScO3, enabling large single crystals of (LaLuO3)1-x(LaScO3)x to be grown from the melt. A single crystal with x≈0.34 was demonstrated. Considering the maximum thermal load of the iridium crucibles appropriate for Czochralski growth of this solid solution, the theoretically maximum achievable x-value is 0.67. Based on the phase diagram determined, it is anticipated that single crystals with pseudocubic lattice constants between 4.09 and 4.18 Å can be grown in this system by the Czochralski method.
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.
Mao, Albert H; 10.1063/1.4742068
2012-01-01
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements of aqueous solution properties such as hydration free energies and ion-water distribution functions. This dependency limits transferability of the resulting parameters because of the variety and known limitations of water models. We present a solvent-independent approach to calibrating ion parameters based exclusively on crystal lattice properties. Our procedure relies on minimization of lattice sums to calculate lattice energies and interionic distances instead of equilibrium ensemble simulations of dense fluids. The gain in computational efficiency enables simultaneous optimization of all parameters for Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I- subject to constraints that enforce consistency with periodic table trends. We demonstrate the method by presenting lattice-d...
Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
Directory of Open Access Journals (Sweden)
Obkhodsky Artem
2017-01-01
Full Text Available Geometrical parameters (coordinates and angles of CeO2 crystal lattice by molecular dynamics method are calculated. Calculated parameters of crystal lattice are applied for definition the energy band structure via Hartree-Fock method in an approximation to CO LCAO (crystal orbitals as linear combination of atomic orbitals and using the model of cyclic cluster. Calculated minimum energy band p-d is within the value range of experimental data. Valence band maximum is 4.2 while minimum energy band p-d width is 2.8 eV Quantum-chemical calculations are accelerated by Schwarz inequality and direct inversion method in iterative subspace. The obtained mathematical model is implemented into software package for calculating material properties.
Indian Academy of Sciences (India)
T H Freeda; C Mahadevan
2001-10-01
Pure and impurity added (with NH4Cl, NH4NO3, NH4H2PO4, and (NH4)2SO4) KDP single crystals were grown by the gel method using silica gels. X-ray diffraction data were collected for powder samples and used for the estimation of lattice variation and thermal parameters like Debye–Waller factor, mean-square amplitude of vibration, Debye temperature and Debye frequency. The thermal parameters do not vary in a particular order with respect to impurity concentration. The results obtained are reported and discussed.
Lattice variation and thermal parameters of NiMg1–SO4 7H2O single crystals
Indian Academy of Sciences (India)
M Theivanayagom; C Mahadevan
2001-10-01
NiMg1–SO4.7H2O single crystals were grown by the slow evaporation method from aqueous solutions. Density was measured by the floatation method. X-ray diffraction data were collected for powder samples and used for the estimation of lattice variation and thermal parameters like Debye–Waller factor, mean-square amplitude of vibration and Debye temperature. Lattice volumes approximately obey a relation similar to Retger’s rule. Values of thermal parameters do not follow any particular order with composition. The results obtained are reported.
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
During the crystal growth of Nd, Cr∶GSGG by Czochralski method, in some cases eutectic reaction occurred in the nether region of the crystal, and the boule was divided into two obvious different parts, which is upper Nd,Cr∶GSGG crystal and the nether coexisting Nd,Cr∶GSGG and GdScO3. By X-ray powder diffraction, the structure change of NdCr∶GSGG crystal of Φ 27 mm×120 mm with eutectic along its grown direction was studied. By the least square method and extrapolation function f=sinθ-sinθ1-t(t is an adjustable parameter), the lattice parameters of Nd,Cr∶GSGG and additional GdScO3 phase were computed. The results indicate that the lattice parameters of Nd,Cr∶GSGG increase along its growth direction, which changes from a=(1.25650±0.00007) nm of the top to (1.25798±0.00010) nm of the bottom. In the process of Nd,Cr∶GSGG growth, Gd3+ in Nd,Cr∶GSGG is partly replaced by Nd3+ with larger ionic radii, and the volatilization of Ga component results in its composition variance, which cause the lattice parameters increase along growth direction. In the eutectic section, there are the Nd,Cr∶GSGG and the second phase orthorhombic GdScO3. The lattice parameters of GdScO3 are a=0.5443±0.0007, b=0.5699±0.0005 and c=(0.7865±0.0009) nm, and that of Nd,Cr∶GSGG is (1.25798±0.00010) nm. In the final growth stage, excessive volatilization of Ga composition during the crystal growth causes the growth melt deflect of the Nd,Cr∶GSGG solid solution range seriously, and results in the eutectic reaction, and the outgrowth of Nd,Cr∶GSGG and GdScO3. So it is necessary to decrease the effect of gallium volatilization during the growth in order to avoid eutectic growth and obtain a high-quality Nd,Cr∶GSGG.
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Petrushin, N.V.; Ignatova, I.A.; Logunov, A.V.; Samojlov, A.I.; Razumovskij, I.M.
Effect of Cr, Co, Nb and W alloying elements on crystal lattice parameters of ..gamma.. ahd ..gamma..' phases in Ni-Cr-Co-W-Al-Ti- Nb-Hf alloys and on their dimensional misfit at 293 and 1173 K is studied. Alloying at which alloys have the parameter of ..gamma..-solid solution lattice less than that of ..gamma..'-phase results in low heat-resistant properties and in considerable difference of coefficients of thermal expansion of the phases. Definite positive misfit of ..gamma..- and ..gamma..'-phase lattices and a low temperature gradient are the conditions of high heat resistance of complex-alloyed nickel alloys. Possible mechanisms of lattice misfit effect on strength and coalescence kinetics of the second phase in heterogeneous alloys at high temperatures are discussed.
Low-temperature change of lattice parameters in LiKB{sub 4}O{sub 7} single crystals
Energy Technology Data Exchange (ETDEWEB)
Adamiv, Volodymyr; Burak, Yaroslav; Teslyuk, Ihor [Institute of Physical Optics, Lviv (Ukraine)
2009-02-15
Structural investigations of LiKB{sub 4}O{sub 7} crystals in the 13-290 K temperature range have been carried out by means of the high-resolution powder diffraction technique applying synchrotron radiation. It is shown that the structural phase transitions are absent and all the linear thermal expansion coefficients {alpha}{sub ij} are positive in the investigated temperature range. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
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.
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 effects in YVO3 single crystal
Marquina, C; Sikora, M; Ibarra, MR; Nugroho, AA; Palstra, TTM
2005-01-01
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 =
Invariant patterns in crystal lattices: Implications for protein folding algorithms
Energy Technology Data Exchange (ETDEWEB)
HART,WILLIAM E.; ISTRAIL,SORIN
2000-06-01
Crystal lattices are infinite periodic graphs that occur naturally in a variety of geometries and which are of fundamental importance in polymer science. Discrete models of protein folding use crystal lattices to define the space of protein conformations. Because various crystal lattices provide discretizations of the same physical phenomenon, it is reasonable to expect that there will exist invariants across lattices related to fundamental properties of the protein folding process. This paper considers whether performance-guaranteed approximability is such an invariant for HP lattice models. The authors define a master approximation algorithm that has provable performance guarantees provided that a specific sublattice exists within a given lattice. They describe a broad class of crystal lattices that are approximable, which further suggests that approximability is a general property of HP lattice models.
Crystallite sizes and lattice parameters of nano-biomagnetite particles.
Moon, Ji-Won; Rawn, Claudia J; Rondinone, Adam J; Wang, Wei; Vali, Hajatollah; Yeary, Lucas W; Love, Lonnie J; Kirkham, Melanie J; Gu, Baohua; Phelps, Tommy J
2010-12-01
Average crystallite sizes of microbially synthesized pure, metal-, and lanthanide-substituted magnetite (bio-magnetite) were determined for a variety of incubation times and temperatures, substitutional elements and amounts, bacterial species, and precursor types. The intriguing difference between nanoparticle bio-magnetite and chemically synthesized magnetite (chem-magnetite) was that powder X-ray diffraction (XRD) data showed that the bio-magnetite exhibited slightly smaller lattice parameters, however, Raman Spectroscopy exhibited no difference in Fe-O bonding. These results indicate that bio-magnetite likely exhibits a more compact crystal structure with less uncoordinated iron on the surface suppressing negative pressure effects. The bio-magnetite with decreased lattice parameters could have potential technological advantages over current commercial chemically synthesized magnetites.
Coulomb crystals in the harmonic lattice approximation
Baiko, D A; De Witt, H E; Slattery, W L
2000-01-01
The dynamic structure factor ${\\tilde S}({\\bf k},\\omega)$ and the two-particle distribution function $g({\\bf r},t)$ of ions in a Coulomb crystal are obtained in a closed analytic form using the harmonic lattice (HL) approximation which takes into account all processes of multi-phonon excitation and absorption. The static radial two-particle distribution function $g(r)$ is calculated for classical ($T \\gtrsim \\hbar \\omega_p$, where $\\omega_p$ is the ion plasma frequency) and quantum ($T \\ll \\hbar \\omega_p$) body-centered cubic (bcc) crystals. The results for the classical crystal are in a very good agreement with extensive Monte Carlo (MC) calculations at $1.5 \\lesssim r/a calculated for classical and quantum bcc and face-centered cubic crystals, and anharmonic corrections are discussed. The inelastic part of the HL static structure factor $S''(k)$, averaged over orientations of wave-vector {\\bf k}, is shown to contain pronounced singularities at Bragg diffraction positions. The type of the singularities is di...
Photonic band gap of 2D complex lattice photonic crystal
Institute of Scientific and Technical Information of China (English)
GUAN Chun-ying; YUAN Li-bo
2009-01-01
It is of great significance to present a photonic crystal lattice structure with a wide photonic bandgap. A two-dimension complex lattice photonic crystal is proposed. The photonic crystal is composed of complex lattices with triangular structure, and each single cell is surrounded by six scatterers in an hexagon. The photonic band gaps are calculated based on the plane wave expansion (PWE) method. The results indicate that the photonic crystal has tunable large TM polarization band gap, and a gap-midgap ratio of up to 45.6%.
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.
A novel lattice energy calculation technique for simple inorganic crystals
Kaya, Cemal; Kaya, Savaş; Banerjee, Priyabrata
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.
Three-sublattice skyrmion crystal in the antiferromagnetic triangular lattice
Rosales, H. D.; Cabra, D. C.; Pujol, Pierre
2015-12-01
The frustrated classical antiferromagnetic Heisenberg model with Dzyaloshinskii-Moriya (DM) interactions on the triangular lattice is studied under a magnetic field by means of semiclassical calculations and large-scale Monte Carlo simulations. We show that even a small DM interaction induces the formation of an antiferromagnetic skyrmion crystal (AF-SkX) state. Unlike what is observed in ferromagnetic materials, we show that the AF-SkX state consists of three interpenetrating skyrmion crystals (one by sublattice), and most importantly, the AF-SkX state seems to survive in the limit of zero temperature. To characterize the phase diagram we compute the average of the topological order parameter which can be associated with the number of topological charges or skyrmions. As the magnetic field increases this parameter presents a clear jump, indicating a discontinuous transition from a spiral phase into the AF-SkX phase, where multiple Bragg peaks coexist in the spin structure factor. For higher fields, a second (probably continuous) transition occurs into a featureless paramagnetic phase.
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....... 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.
Thermal characterization of nanoscale phononic crystals using supercell lattice dynamics
Davis, Bruce L.; Hussein, Mahmoud I.
2011-12-01
The concept of a phononic crystal can in principle be realized at the nanoscale whenever the conditions for coherent phonon transport exist. Under such conditions, the dispersion characteristics of both the constitutive material lattice (defined by a primitive cell) and the phononic crystal lattice (defined by a supercell) contribute to the value of the thermal conductivity. It is therefore necessary in this emerging class of phononic materials to treat the lattice dynamics at both periodicity levels. Here we demonstrate the utility of using supercell lattice dynamics to investigate the thermal transport behavior of three-dimensional nanoscale phononic crystals formed from silicon and cubic voids of vacuum. The periodicity of the voids follows a simple cubic arrangement with a lattice constant that is around an order of magnitude larger than that of the bulk crystalline silicon primitive cell. We consider an atomic-scale supercell which incorporates all the details of the silicon atomic locations and the void geometry. For this supercell, we compute the phonon band structure and subsequently predict the thermal conductivity following the Callaway-Holland model. Our findings dictate that for an analysis based on supercell lattice dynamics to be representative of the properties of the underlying lattice model, a minimum supercell size is needed along with a minimum wave vector sampling resolution. Below these minimum values, a thermal conductivity prediction of a bulk material based on a supercell will not adequately recover the value obtained based on a primitive cell. Furthermore, our results show that for the relatively small voids and void spacings we consider (where boundary scattering is dominant), dispersion at the phononic crystal unit cell level plays a noticeable role in determining the thermal conductivity.
Thermal characterization of nanoscale phononic crystals using supercell lattice dynamics
Directory of Open Access Journals (Sweden)
Bruce L. Davis
2011-12-01
Full Text Available The concept of a phononic crystal can in principle be realized at the nanoscale whenever the conditions for coherent phonon transport exist. Under such conditions, the dispersion characteristics of both the constitutive material lattice (defined by a primitive cell and the phononic crystal lattice (defined by a supercell contribute to the value of the thermal conductivity. It is therefore necessary in this emerging class of phononic materials to treat the lattice dynamics at both periodicity levels. Here we demonstrate the utility of using supercell lattice dynamics to investigate the thermal transport behavior of three-dimensional nanoscale phononic crystals formed from silicon and cubic voids of vacuum. The periodicity of the voids follows a simple cubic arrangement with a lattice constant that is around an order of magnitude larger than that of the bulk crystalline silicon primitive cell. We consider an atomic-scale supercell which incorporates all the details of the silicon atomic locations and the void geometry. For this supercell, we compute the phonon band structure and subsequently predict the thermal conductivity following the Callaway-Holland model. Our findings dictate that for an analysis based on supercell lattice dynamics to be representative of the properties of the underlying lattice model, a minimum supercell size is needed along with a minimum wave vector sampling resolution. Below these minimum values, a thermal conductivity prediction of a bulk material based on a supercell will not adequately recover the value obtained based on a primitive cell. Furthermore, our results show that for the relatively small voids and void spacings we consider (where boundary scattering is dominant, dispersion at the phononic crystal unit cell level plays a noticeable role in determining the thermal conductivity.
Thermodynamic properties of the magnetized Coulomb crystal lattices
Kozhberov, A. A.
2016-08-01
It is thought that Coulomb crystals of ions with hexagonal close-packed lattice may form in the crust of strongly-magnetized neutron stars (magnetars). In this work we are trying to verify this prediction assuming that the direction of the magnetic field corresponds to the minimum of the zero-point energy. We also continue a detailed study of vibration modes and thermodynamic properties of magnetized Coulomb crystals in a wide range of temperatures and magnetic fields. It is demonstrated that the total Helmholtz free energy of the body-centered cubic Coulomb crystal is always lower than that of the Coulomb crystal with hexagonal close-packed or face-centered cubic lattice, which casts doubt on the hypothesis above.
Lattice parameter variations during aging in nickel-base superalloys
Nathal, M. V.; Mackay, R. A.; Garlick, R. G.
1988-01-01
The importance of the state of coherency on measurements of gamma/gamma-prime lattice mismatch has been experimentally demonstrated during aging at 1000 C of specimens of an alloy with composition Ni-(8.6)Cr-(5.3)Al-(10.1)Co-(11.7)W-(1.2)Ti-(0.7)Mo (wt pct). Lattice parameter measurements are given as a function of aging time, and the corresponding sample microstructures are presented. The results show that changes of the two phases during aging did not influence the lattice parameter measurements, indicating that aging specimens to produce a semicoherent gamma/gamma-prime structure provides a good approximation of the true, unconstrained lattice mismatch.
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.
Energy Technology Data Exchange (ETDEWEB)
Samojlov, A.I.; Ignatova, I.A.; Krivko, A.I.; Kozlova, V.S.; Dodonova, L.P.
1983-01-01
A method is outlined that enables with the use of Fourier-analysis of summary unresolved X-ray diffraction profile of the matrix ..gamma.. and intermetallic ..gamma..' phases of nickel heat resisting alloys of the Ni-Cr-Co-Al-Ti-Nb-W-Mo-V -Hf system, to calculate the location of reflexes of each phase, that is, to determine the periods of their crystal lattices in the alloy (in monolith) directly without electrolytic separation of ..gamma..'-phase. The limits of the method applicability were determined.
Reversible Nanoparticle Cubic Lattices in Blue Phase Liquid Crystals.
Gharbi, Mohamed Amine; Manet, Sabine; Lhermitte, Julien; Brown, Sarah; Milette, Jonathan; Toader, Violeta; Sutton, Mark; Reven, Linda
2016-03-22
Blue phases (BPs), a distinct class of liquid crystals (LCs) with 3D periodic ordering of double twist cylinders involving orthogonal helical director twists, have been theoretically studied as potential templates for tunable colloidal crystals. Here, we report the spontaneous formation of thermally reversible, cubic crystal nanoparticle (NP) assemblies in BPs. Gold NPs, functionalized to be highly miscible in cyanobiphenyl-based LCs, were dispersed in BP mixtures and characterized by polarized optical microscopy and synchrotron small-angle X-ray scattering (SAXS). The NPs assemble by selectively migrating to periodic strong trapping sites in the BP disclination lines. The NP lattice, remarkably robust given the small particle size (4.5 nm diameter), is commensurate with that of the BP matrix. At the BP I to BP II phase transition, the NP lattice reversibly switches between two different cubic structures. The simultaneous presence of two different symmetries in a single material presents an interesting opportunity to develop novel dynamic optical materials.
Energy Technology Data Exchange (ETDEWEB)
Zhu, Xueyong [Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037 (United States); Xu, Xiaojin [Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037 (United States); Glycobiology Institute, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU (United Kingdom); Wilson, Ian A., E-mail: wilson@scripps.edu [Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037 (United States); The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037 (United States)
2008-08-01
The structure of the 1918 H1N1 neuraminidase was determined to 1.65 Å from crystals with a lattice-translocation defect using uncorrected, as well as corrected, diffraction data. Few examples of macromolecular crystals containing lattice-translocation defects have been published in the literature. Lattice translocation and twinning are believed to be two common but different crystal-growth anomalies. While the successful use of twinned data for structure determination has become relatively routine in recent years, structure determination of crystals with lattice-translocation defects has not often been reported. To date, only four protein crystal structures containing such a crystal defect have been determined, using corrected, but not uncorrected, intensity data. In this report, the crystallization, structure determination and refinement of N1 neuraminidase derived from the 1918 H1N1 influenza virus (18NA) at 1.65 Å resolution are described. The crystal was indexed in space group C222{sub 1}, with unit-cell parameters a = 117.7, b = 138.5, c = 117.9 Å, and the structure was solved by molecular replacement. The lattice-translocation vector in the 18NA crystal was (0, 1/2, 1/2) or its equivalent vector (1/2, 0, 1/2) owing to the C lattice symmetry. Owing to this special lattice-translocation vector in space group C222{sub 1}, structure refinement could be achieved in two different ways: using corrected or uncorrected diffraction data. In the refinement with uncorrected data, a composite model was built to represent the molecules in the translated and untranslated layers, respectively. This composite structure model provided a unique example to examine how the molecules were arranged in the two lattice domains resulting from lattice-translocation defects.
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.
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…
Cubic to tetragonal crystal lattice reconstruction during ordering or decomposition
Energy Technology Data Exchange (ETDEWEB)
Cheong, Byung-kl [Carnegie-Mellon Univ., Pittsburgh, PA (United States). Dept. of Materials Science and Engineering
1992-09-01
This thesis studied thermodynamic stability and morphology of product phases in diffusional phase transformations involving cubic-to-tetragonal crystal lattice reconstructions. Two different kinds of diffusional transformations were examined: L1{sub 0} ordering (fcc to fct lattice change) and decomposition of off-stoichiometric B2 ordering alloys accompanying bcc to fcc Bain transformation. In the first case, Fe-45 at.% Pd alloys were studied by TEM; in the second, the Bain strain relaxation during decomposition of hyper-eutectoid Cu-9.04 wt% Be alloy was studied. CuAu and InMg were also studied.
Theory of the lattice dynamics of model crystals containing screw dislocations
Energy Technology Data Exchange (ETDEWEB)
Glass, N. E.
1976-08-01
A theoretical study of the lattice dynamics of a simple cubic model-crystal is made. The perturbation matrix of a single screw dislocation is determined and is used with the perfect lattice Green function to find four secular equations for the frequencies altered by the dislocation. The solutions yield, depending on the model parameters, up to four separate bands of optic localized-modes across the Brillouin zone. No shifts in the perfect lattice acoustical bands are found. The frequencies of the dislocation-induced localized modes are well separated from the frequencies of the perfect lattice modes and should present no difficulty in being distinguished experimentally. The Green function of the lattice containing many parallel screw dislocations is determined by following the method in use for point defects. With this imperfect-lattice Green function, the neutron cross-section for coherent one-phonon inelastic scattering by the dislocation localized-modes is obtained. Using model parameters corresponding to simple metals, the numerical evaluation yields cross-sections on the borderline of present capabilities for experimental detection and indicates the desirability of an experimental test-search. The most important parameter is found to be the ratio of the longitudinal (lambda) to the transverse (..mu..) force constants. As lambda:..mu.. increases, the localized-mode branches separate, the many-dislocation effects become noticeable, and the cross-section for inelastic scattering by the localized-modes rises. Crystals undergoing transverse mode softening, in which lambda:..mu.. grows as ..mu.. tends toward zero, may be useful in the experimental detection of dislocation-induced lattice modes.
Isotope dependence of the lattice parameter of germanium from path-integral Monte Carlo simulations
Noya, José C.; Herrero, Carlos P.; Ramírez, Rafael
1997-07-01
The dependence of the lattice parameter upon the isotope mass for five isotopically pure Ge crystals was studied by quantum path-integral Monte Carlo simulations. The interatomic interactions in the solid were described by an empirical potential of the Stillinger-Weber type. At 50 K the isotopic effect leads to an increase of 2.3×10-4 Å in the lattice parameter of 70Ge with respect to 76Ge. Comparison of the simulation results with available experimental data for 74Ge shows that the employed model provides a realistic description of this anharmonic effect. The path-integral results were compared to those derived from a quasiharmonic approximation of the crystal. Within this approximation, the calculated fractional change of the lattice parameter of 74Ge with respect to a crystal whose atoms have the average mass of natural Ge amounts to Δa/a=-9.2×10-6 at T=0 K. Some limitations of the quasiharmonic approximation are shown at temperatures above 200 K.
Strong parameter renormalization from optimum lattice model orbitals
Brosco, Valentina; Ying, Zu-Jian; Lorenzana, José
2017-01-01
Which is the best single-particle basis to express a Hubbard-like lattice model? A rigorous variational answer to this question leads to equations the solution of which depends in a self-consistent manner on the lattice ground state. Contrary to naive expectations, for arbitrary small interactions, the optimized orbitals differ from the noninteracting ones, leading also to substantial changes in the model parameters as shown analytically and in an explicit numerical solution for a simple double-well one-dimensional case. At strong coupling, we obtain the direct exchange interaction with a very large renormalization with important consequences for the explanation of ferromagnetism with model Hamiltonians. Moreover, in the case of two atoms and two fermions we show that the optimization equations are closely related to reduced density-matrix functional theory, thus establishing an unsuspected correspondence between continuum and lattice approaches.
Energy Technology Data Exchange (ETDEWEB)
Zhu, X.; Xu, X.; Wilson, I.A.
2009-05-28
Few examples of macromolecular crystals containing lattice-translocation defects have been published in the literature. Lattice translocation and twinning are believed to be two common but different crystal-growth anomalies. While the successful use of twinned data for structure determination has become relatively routine in recent years, structure determination of crystals with lattice-translocation defects has not often been reported. To date, only four protein crystal structures containing such a crystal defect have been determined, using corrected, but not uncorrected, intensity data. In this report, the crystallization, structure determination and refinement of N1 neuraminidase derived from the 1918 H1N1 influenza virus (18NA) at 1.65 {angstrom} resolution are described. The crystal was indexed in space group C222{sub 1}, with unit-cell parameters a = 117.7, b = 138.5, c = 117.9 {angstrom}, and the structure was solved by molecular replacement. The lattice-translocation vector in the 18NA crystal was (0, 1/2, 1/2) or its equivalent vector (1/2, 0, 1/2) owing to the C lattice symmetry. Owing to this special lattice-translocation vector in space group C222{sub 1}, structure refinement could be achieved in two different ways: using corrected or uncorrected diffraction data. In the refinement with uncorrected data, a composite model was built to represent the molecules in the translated and untranslated layers, respectively. This composite structure model provided a unique example to examine how the molecules were arranged in the two lattice domains resulting from lattice-translocation defects.
Molecular dynamics simulation of triclinic lysozyme in a crystal lattice.
Janowski, Pawel A; Liu, Chunmei; Deckman, Jason; Case, David A
2016-01-01
Molecular dynamics simulations of crystals can enlighten interpretation of experimental X-ray crystallography data and elucidate structural dynamics and heterogeneity in biomolecular crystals. Furthermore, because of the direct comparison against experimental data, they can inform assessment of molecular dynamics methods and force fields. We present microsecond scale results for triclinic hen egg-white lysozyme in a supercell consisting of 12 independent unit cells using four contemporary force fields (Amber ff99SB, ff14ipq, ff14SB, and CHARMM 36) in crystalline and solvated states (for ff14SB only). We find the crystal simulations consistent across multiple runs of the same force field and robust to various solvent equilibration schemes. However, convergence is slow compared with solvent simulations. All the tested force fields reproduce experimental structural and dynamic properties well, but Amber ff14SB maintains structure and reproduces fluctuations closest to the experimental model: its average backbone structure differs from the deposited structure by 0.37Å; by contrast, the average backbone structure in solution differs from the deposited by 0.65Å. All the simulations are affected by a small progressive deterioration of the crystal lattice, presumably due to imperfect modeling of hydrogen bonding and other crystal contact interactions; this artifact is smallest in ff14SB, with average lattice positions deviating by 0.20Å from ideal. Side-chain disorder is surprisingly low with fewer than 30% of the nonglycine or alanine residues exhibiting significantly populated alternate rotamers. Our results provide helpful insight into the methodology of biomolecular crystal simulations and indicate directions for future work to obtain more accurate energy models for molecular dynamics.
Aqueous solubility prediction: do crystal lattice interactions help?
Salahinejad, Maryam; Le, Tu C; Winkler, David A
2013-07-01
Aqueous solubility is a very important physical property of small molecule drugs and drug candidates but also one of the most difficult to predict accurately. Aqueous solubility plays a major role in drug delivery and pharmacokinetics. It is believed that crystal lattice interactions are important in solubility and that including them in solubility models should improve the accuracy of the models. We used calculated values for lattice energy and sublimation enthalpy of organic molecules as descriptors to determine whether these would improve the accuracy of the aqueous solubility models. Multiple linear regression employing an expectation maximization algorithm and a sparse prior (MLREM) method and a nonlinear Bayesian regularized artificial neural network with a Laplacian prior (BRANNLP) were used to derive optimal predictive models of aqueous solubility of a large and highly diverse data set of 4558 organic compounds over a normal ambient temperature range of 20-30 °C (293-303 K). A randomly selected test set and compounds from a solubility challenge were used to estimate the predictive ability of the models. The BRANNLP method showed the best statistical results with squared correlation coefficients of 0.90 and standard errors of 0.645-0.665 log(S) for training and test sets. Surprisingly, including descriptors that captured crystal lattice interactions did not significantly improve the quality of these aqueous solubility models.
Perlovich, German L; Kurkov, Sergey V; Hansen, Lars Kr; Bauer-Brandl, Annette
2004-03-01
Thermodynamic differences between ibuprofen (IBP) racemate and the (+)-enantiomer were studied by X-ray diffraction, thermoanalysis, and crystal energy calculations. The thermodynamic functions of sublimation (as a measure of crystal lattice energy) were obtained by the transpiration method. The sublimation enthalpies (DeltaH(sub)) of (+/-)-IBP and (+)-IBP are 115.8 +/- 0.6 and 107.4 +/- 0.5 kJ. mol(-1), respectively. Using the temperature dependency of the saturated vapor pressure, the relative fractions of enthalpy and entropy of the sublimation process were calculated, and the sublimation process for both the racemate and the enantiomer was found to be enthalpy driven (62%). Two different force fields, Mayo et al. (M) and Gavezzotti (G), were used for comparative analysis of crystal lattice energies. Both force fields revealed that the van der Waals term contributes more to the packing energy in (+)-IBP than in (+/-)-IBP. The hydrogen bonding energy, however, contributes at 29.7 and 32.3% to the total crystal lattice energy in (+)-IBP and (+/-)-IBP (M), respectively. Furthermore, different structure fragments of the IBP molecule were analyzed with respect to their contribution to nonbonded van der Waals interactions. The effect of the C-H distance on the van der Waals term of the crystal lattice energy was also studied.
Multiple quasicrystal approximants with the same lattice parameters in Al-Cr-Fe-Si alloys
He, Zhanbing; Li, Hua; Ma, Haikun; Li, Guowu
2017-01-01
By means of atomic-resolution high-angle annular dark-field scanning transmission electron microscopy, we found three types of giant approximants of decagonal quasicrystal in Al-Cr-Fe-Si alloys, where each type contains several structural variants possessing the same lattice parameters but different crystal structures. The projected structures of these approximants along the pseudo-tenfold direction were described using substructural blocks. Furthermore, the structural relationship and the plane crystallographic groups in the (a, c) plan of these structural variants was also discussed. The diversity of quasicrystal approximants with the same lattice parameters was shown to be closely related to the variety of shield-like tiles and their tiling patterns. PMID:28084405
Molecular modeling study of chiral drug crystals: lattice energy calculations.
Li, Z J; Ojala, W H; Grant, D J
2001-10-01
The lattice energies of a number of chiral drugs with known crystal structures were calculated using Dreiding II force field. The lattice energies, including van der Waals, Coulombic, and hydrogen-bonding energies, of homochiral and racemic crystals of some ephedrine derivatives and of several other chiral drugs, are compared. The calculated energies are correlated with experimental data to probe the underlying intermolecular forces responsible for the formation of racemic species, racemic conglomerates, or racemic compounds, termed chiral discrimination. Comparison of the calculated energies among ephedrine derivatives reveals that a greater Coulombic energy corresponds to a higher melting temperature, while a greater van der Waals energy corresponds to a larger enthalpy of fusion. For seven pairs of homochiral and racemic compounds, correlation of the differences between the two forms in the calculated energies and experimental enthalpy of fusion suggests that the van der Waals interactions play a key role in the chiral discrimination in the crystalline state. For salts of the chiral drugs, the counter ions diminish chiral discrimination by increasing the Coulombic interactions. This result may explain why salt forms favor the formation of racemic conglomerates, thereby facilitating the resolution of racemates.
Chaotic phenomena of charged particles in crystal lattices.
Desalvo, Agostino; Giannerini, Simone; Rosa, Rodolfo
2006-06-01
In this article, we have applied the methods of chaos theory to channeling phenomena of positive charged particles in crystal lattices. In particular, we studied the transition between two ordered types of motion; i.e., motion parallel to a crystal axis (axial channeling) and to a crystal plane (planar channeling), respectively. The transition between these two regimes turns out to occur through an angular range in which the particle motion is highly disordered and the region of phase space spanned by the particle is much larger than the one swept in the two ordered motions. We have evaluated the maximum Lyapunov exponent with the method put forward by Rosenstein et al. [Physica D 65, 117 (1993)] and by Kantz [Phys. Lett. A 185, 77 (1994)]. Moreover, we estimated the correlation dimension by using the Grassberger-Procaccia method. We found that at the transition the system exhibits a very complex behavior showing an exponential divergence of the trajectories corresponding to a positive Lyapunov exponent and a noninteger value of the correlation dimension. These results turn out to be linked to a physical interpretation. The Lyapunov exponents are in agreement with the model by Akhiezer et al. [Phys. Rep. 203, 289 (1991)], based on the equivalence between the ion motion along the crystal plane described as a "string of strings" and the "kicked" rotator. The nonintegral value of the correlation dimension can be explained by the nonconservation of transverse energy at the transition.
Surface plasmon resonance biosensor based on large size square-lattice photonic crystal fiber
Bing, Pibin; Li, Zhongyang; Yuan, Sheng; Yao, Jianquan; Lu, Ying
2016-04-01
A surface plasmon resonance biosensor based on large size square-lattice photonic crystal fiber has been designed and simulated by finite element method. The square-lattice airholes are first coated with a calcium fluoride layer to provide mode confinement, then a nanoscale gold layer is deposited to excite the plasmon mode, and finally, the sample is infiltrated into the holes. The numerical results reveal that the resonance properties are easily affected by many parameters. The refractive index resolution of corresponding sensor can reach 4.3 × 10-6 RIU when the optimum parameters are set as the radius of curvature of the airhole r = 2 μm, the thickness of the core struts c = 200 nm, the auxiliary dielectric layer s = 1 μm, and the gold film d = 40 nm. In addition, the effective area and nonlinear coefficient are calculated.
An improvement of the lattice theory of dislocation for a two-dimensional triangular crystal
Institute of Scientific and Technical Information of China (English)
Wang Shao-Feng
2005-01-01
The structure of dislocation in a two-dimensional triangular crystal has been studied theoretically on the basis of atomic interaction and lattice statics. The theory presented in this paper is an improvement to that published previously.Within a reasonable interaction approximation, a new dislocation equation is obtained, which remedies a fault existing in the lattice theory of dislocation. A better simplification of non-diagonal terms of the kernel is given. The solution of the new dislocation equation asymptotically becomes the same as that obtained in the elastic theory, and agrees with experimental data. It is found that the solution is formally identical with that proposed phenomenologically by Foreman et al, where the parameter can be chosen freely, but cannot uniquely determined from theory. Indeed, if the parameter in the expression of the solution is selected suitably, the expression can be well applied to describe the fine structure of the dislocation.
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.
Structure and lattice dynamics of rare-earth ferroborate crystals: Ab initio calculation
Chernyshev, V. A.; Nikiforov, A. E.; Petrov, V. P.; Serdtsev, A. V.; Kashchenko, M. A.; Klimin, S. A.
2016-08-01
The ab initio calculation of the crystal structure and the phonon spectrum of crystals RFe3(BO3)4 ( R = Pr, Nd, Sm) has been performed in the framework of the density functional theory. The ion coordinates in the unit cell, the lattice parameters, the frequencies and the types of fundamental vibrations, and also the intensities of lines in the Raman spectrum and infrared reflection spectra have been found. The elastic constants of the crystals have been calculated. For low-frequency A 2 mode in PrFe3(BO3)4, a "seed" vibration frequency that strongly interacts with the electronic excitation on a praseodymium ion was found. The calculation results satisfactory agree with the experimental data.
Crystal lattice optimization and new forms of silicon
Stucke, David P.
In Chapter 1 a basic outline of the two main methods used in this thesis is given. A genetic algorithm optimization method based on the concept of natural selection is given. The important factors to consider in creating an effective genetic algorithm search are described. I then give a brief overview of Density Functional Theory (DFT) which is the technique most commonly used to do ab-inito calculations on solid-state systems. The basis for its formulation along with how it is applied to a practical system with some approximations is discussed. In Chapter 2 a description of a genetic search algorithm for optimizing the crystal structure of an infinite crystal is given. This method is applied to a system of colloidal spheres, where the packing density is the figure of merit for structure selection. Our examination of self-assembled multi-component crystals of nanoparticles predicts several new structures with stoichiometries of AB (fused spheres), ABC2, ABC 3, ABC4 and AB2 C2. These new structures have hierarchical layered or linear arrangements that could be useful for functional self-assembled systems. For example, the fused-sphere binary crystal assembles with zig-zag rows of parallel nanowires. The genetic search suceeds while a comparable stochastic algorithm fails to find any structures better than the well-known unary or binary phase-separated systems. Here we describe the algorithm and the results it produces: several new classes of binary and ternary crystals of spherical nanoparticles, including a family of layered perovskite-like systems and an unusual three-dimensional array of parallel zig-zag nanowires. In Chapter 3, We discuss the possibility of constructing new forms of silicon by building in multiple bonds consistent with molecules that have been produced experimentally. We find a dilated diamond crystal lattice containing a silicon-silicon triple bond that is metastable. This structure has very soft vibrational modes that are common in similar
Institute of Scientific and Technical Information of China (English)
Jie Zha; Zhi-Yong Zhong; Huai-Wu Zhang; Qi-Ye Wen; Yuan-Xun Li
2009-01-01
Band gap characteristics of the photonic crystals in terahertz range with square lattice and triangular lattice of GaAs cylinders are comparatively studied by means of plane wave method (PWM). The influence of the radius on the band gap width is analyzed and the critical values where the band gap appears are put forward. The results show that themaximum band gap width of photonic crystal with triangular lattice of GaAs cylinders is much wider than that of photonic crystal with square lattice. The research provides a theoretic basis for the development of terahertz (THz) devices.
Compact triplexer in two-dimensional hexagonal lattice photonic crystals
Institute of Scientific and Technical Information of China (English)
Hongliang Ren; Jianping Ma; Hao Wen; Yali Qin; Zhefu Wu; Weisheng Hu; Chun Jiang; Yaohui Jin
2011-01-01
We design a contpact triplexer based on two-dimensional (2D) hexagonal lattice photonic crystals (PCs). A folded directional coupler (FDC) is introduced in the triplexer beside the point-defect micro-cavities and line-defect waveguides. Because of the reflection feedback of the FDC, high channel drop efficiency can be realized and a compact size with the order of micrometers can be maintained. The proposed device is analyzed using the plane wave expansion method, and its transmission characteristics are calculated using the finites-difference time-domain method. The footprint of the triplexer is about 12× 9 μm, and its extinction ratios are less than -20 dB for 1310 nm, approximately -20 dB for 1490 nm, and under -4O dB for 1550 nm, making it a potentially essential device ii future fiber-to-the-home networks.%@@ We design a compact triplexer based on two-dimensional (2D) hexagonal lattice photonic crystals (PCs).A folded directional coupler (FDC) is introduced in the triplexer beside the point-defect micro-cavities and line-defect waveguides.Because of the reflection feedback of the FDC, high channel drop efficiency can be realized and a compact size with the order of micrometers can be maintained.The proposed device is analyzed using the plane wave expansion method, and its transmission characteristics are calculated using the finite-difference time-domain method.The footprint of the triplexer is about 12×9 μm, and its extinction ratios are less than -20 dB for 1310 nm, approximately -20 dB for 1490 nm, and under -40 dB for 1550 nm, making it a potentially essential device in future fiber-to-the-home networks.
Photonic band structures of two-dimensional photonic crystals with deformed lattices
Institute of Scientific and Technical Information of China (English)
Cai Xiang-Hua; Zheng Wan-Hua; Ma Xiao-Tao; Ren Gang; Xia Jian-Bai
2005-01-01
Using the plane-wave expansion method, we have calculated and analysed the changes of photonic band structures arising from two kinds of deformed lattices, including the stretching and shrinking of lattices. The square lattice with square air holes and the triangular lattice with circular air holes are both studied. Calculated results show that the change of lattice size in some special ranges can enlarge the band gap, which depends strongly on the filling factor of air holes in photonic crystals; and besides, the asymmetric band edges will appear with the broken symmetry of lattices.
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.
Directory of Open Access Journals (Sweden)
Thresiamma Phlip
2005-01-01
Full Text Available The second- and third-order elastic constants of trigonal calcite have been obtained using the deformation theory. The strain energy density derived using the deformation theory is compared with the strain dependent lattice energy obtained from the elastic continuum model approximation to get the expressions for the second- and third-order elastic constants. Higher order elastic constants are a measure of the anharmonicity of a crystal lattice. The seven second-order elastic constants and the fourteen non-vanishing third-order elastic constants of trigonal calcite are obtained. The second-order elastic constants C11, which corresponds to the elastic stiffness along the basal plane of the crystal is greater than C33, which corresponds to the elastic stiffness tensor component along the c-axis of the crystal. First order pressure derivatives of the second-order elastic constants of calcite are evaluated. The higher order elastic constants are used to find the generalized Gruneisen parameters of the elastic waves propagating in different directions in calcite. The Brugger gammas are evaluated and the low temperature limit of the Gruneisen gamma is obtained. The results are compared with available reported values.
CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
Červinka, Ctirad; Fulem, Michal; Růžička, Květoslav
2016-02-01
A comparative study of the lattice energy calculations for a data set of 25 molecular crystals is performed using an additive scheme based on the individual energies of up to four-body interactions calculated using the coupled clusters with iterative treatment of single and double excitations and perturbative triples correction (CCSD(T)) with an estimated complete basis set (CBS) description. The CCSD(T)/CBS values on lattice energies are used to estimate sublimation enthalpies which are compared with critically assessed and thermodynamically consistent experimental values. The average absolute percentage deviation of calculated sublimation enthalpies from experimental values amounts to 13% (corresponding to 4.8 kJ mol-1 on absolute scale) with unbiased distribution of positive to negative deviations. As pair interaction energies present a dominant contribution to the lattice energy and CCSD(T)/CBS calculations still remain computationally costly, benchmark calculations of pair interaction energies defined by crystal parameters involving 17 levels of theory, including recently developed methods with local and explicit treatment of electronic correlation, such as LCC and LCC-F12, are also presented. Locally and explicitly correlated methods are found to be computationally effective and reliable methods enabling the application of fragment-based methods for larger systems.
Werheit, Helmut
2016-10-01
The complex, highly distorted structure of boron carbide is composed of B12 and B11C icosahedra and CBC, CBB and B□B linear elements, whose concentration depends on the chemical composition each. These concentrations are shown to be consistent with lattice parameters, fine structure data and chemical composition. The respective impacts on lattice parameters are estimated and discussed. Considering the contributions of the different structural components to the energy of the overall structure makes the structure and its variation within the homogeneity range reasonable; in particular that of B4.3C representing the carbon-rich limit of the homogeneity range. Replacing in B4.3C virtually the B□B components by CBC yields the hypothetical moderately distorted B4.0C (structure formula (B11C)CBC). The reduction of lattice parameters related is compatible with recently reported uncommonly prepared single crystals, whose compositions deviate from B4.3C.
Energy Technology Data Exchange (ETDEWEB)
Kou, R. H.; Gao, J.; Wang, G.; Liu, Y. D.; Wang, Y. D.; Ren, Y.; Brown, D. E.
2016-02-01
The crystal structure of the CoMnSi compound during zero-field cooling and field cooling from room temperature down to 200 K was studied using the synchrotron radiation X-ray diffraction technique. The results show that the lattice parameters and thermal expansion behavior of the sample are changed by the applied magnetic fields. The lattice contracts along the a axis, but expands along the b and c axes. Due to enlarged and anisotropic changes under a magnetic field of 6 T, the lattice shows an invar-like behavior along all three axes. Critical interatomic distances and bond angles also show large changes under the influence of such a high magnetic field. These magnetic field-induced changes of the lattice are discussed with respect to their contributions to the large magnetocaloric effect of the CoMnSi compound.
Quadrupole lattice resonances in plasmonic crystal excited by cylindrical vector beams
Sakai, Kyosuke; Nomura, Kensuke; Yamamoto, Takeaki; Omura, Tatsuya; Sasaki, Keiji
2016-10-01
We report a scheme to exploit low radiative loss plasmonic resonance by combining a dark (subradiant) mode and a lattice resonance. We theoretically demonstrate that such dark-mode lattice resonances in periodic arrays of nanodisks or plasmonic crystals can be excited by vertically incident light beams. We investigate the excitation of lattice resonances in a finite sized, square-lattice plasmonic crystal by two types of cylindrical vector beams and a linearly polarized Gaussian beam. Quadrupole lattice resonances are excited by all three beams, and the largest peak intensity is obtained by using a specific type of cylindrical vector beam. Because of their lower radiative losses with many hotspots, the quadrupole lattice resonances in plasmonic crystal may pave the way for photonic research and applications that require strong light-matter interactions.
A new approach for modelling lattice energy in finite crystal domains
Bilotsky, Y.; Gasik, M.
2015-09-01
Evaluation of internal energy in a crystal lattice requires precise calculation of lattice sums. Such evaluation is a problem in the case of small (nano) particles because the traditional methods are usually effective only for infinite lattices and are adapted to certain specific potentials. In this work, a new method has been developed for calculation of lattice energy. The method is a generalisation of conventional geometric probability techniques for arbitrary fixed lattices in a finite crystal domain. In our model, the lattice energy for wide range of two- body central interaction potentials (including long-range Coulomb potential) has been constructed using absolutely convergent sums. No artificial cut-off potential or periodical extension of the domain (which usually involved for such calculations) have been made for calculation of the lattice energy under this approach. To exemplify the applications of these techniques, the energy of Coulomb potential has been plotted as the function of the domain size.
Salahinejad, Maryam; Le, Tu C; Winkler, David A
2013-01-28
Accurate computational prediction of melting points and aqueous solubilities of organic compounds would be very useful but is notoriously difficult. Predicting the lattice energies of compounds is key to understanding and predicting their melting behavior and ultimately their solubility behavior. We report robust, predictive, quantitative structure-property relationship (QSPR) models for enthalpies of sublimation, crystal lattice energies, and melting points for a very large and structurally diverse set of small organic compounds. Sparse Bayesian feature selection and machine learning methods were employed to select the most relevant molecular descriptors for the model and to generate parsimonious quantitative models. The final enthalpy of sublimation model is a four-parameter multilinear equation that has an r(2) value of 0.96 and an average absolute error of 7.9 ± 0.3 kJ.mol(-1). The melting point model can predict this property with a standard error of 45° ± 1 K and r(2) value of 0.79. Given the size and diversity of the training data, these conceptually transparent and accurate models can be used to predict sublimation enthalpy, lattice energy, and melting points of organic compounds in general.
Kalyoncu, Sibel; Hyun, Jeongmin; Pai, Jennifer C; Johnson, Jennifer L; Entzminger, Kevin; Jain, Avni; Heaner, David P; Morales, Ivan A; Truskett, Thomas M; Maynard, Jennifer A; Lieberman, Raquel L
2014-09-01
Protein crystallization is dependent upon, and sensitive to, the intermolecular contacts that assist in ordering proteins into a three-dimensional lattice. Here we used protein engineering and mutagenesis to affect the crystallization of single chain antibody fragments (scFvs) that recognize the EE epitope (EYMPME) with high affinity. These hypercrystallizable scFvs are under development to assist difficult proteins, such as membrane proteins, in forming crystals, by acting as crystallization chaperones. Guided by analyses of intermolecular crystal lattice contacts, two second-generation anti-EE scFvs were produced, which bind to proteins with installed EE tags. Surprisingly, although noncomplementarity determining region (CDR) lattice residues from the parent scFv framework remained unchanged through the processes of protein engineering and rational design, crystal lattices of the derivative scFvs differ. Comparison of energy calculations and the experimentally-determined lattice interactions for this basis set provides insight into the complexity of the forces driving crystal lattice choice and demonstrates the availability of multiple well-ordered surface features in our scFvs capable of forming versatile crystal contacts.
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
Energy Technology Data Exchange (ETDEWEB)
Beaucage, Timothy R [University of Maine; Beenfeldt, Eric P [University of Maine; Speakman, Scott A [ORNL; Porter, Wallace D [ORNL; Payzant, E Andrew [ORNL; Pereira da Cunha, Mauricio [University of Maine
2006-01-01
Among the langasite family of crystals (LGX), the three most popular materials are langasite (LGS, La3Ga5SiO14), langatate (LGT, La3Ga5.5Ta0.5O14) and langanite (LGN, La3Ga5.5Nb0.5O14). The LGX crystals have received significant attention for acoustic wave (AW) device applications due to several properties, which include: (1) piezoelectric constants about two and a half times those of quartz, thus allowing the design of larger bandwidth filters; (2) existence of temperature compensated orientations; (3) high density, with potential for reduced vibration and acceleration sensitivity; and (4) possibility of operation at high temperatures, since the LGX crystals do not present phase changes up to their melting point above 1400degC. The LGX crystals' capability to operate at elevated temperatures calls for an investigation on the growth quality and the consistency of these materials' properties at high temperature. One of the fundamental crystal properties is the thermal expansion coefficients in the entire temperature range where the material is operational. This work focuses on the measurement of the LGT thermal expansion coefficients from room temperature (25degC) to 1200degC. Two methods of extracting the thermal expansion coefficients have been used and compared: (a) dual push-rod dilatometry, which provides the bulk expansion; and (b) x-ray powder diffraction, which provides the lattice expansion. Both methods were performed over the entire temperature range and considered multiple samples taken from <001> Czochralski grown LGT material. The thermal coefficients of expansion were extracted by approximating each expansion data set to a third order polynomial fit over three temperature ranges reported in this work: 25degC to 400degC, 400degC to 900degC, 900degC to 1200degC. An accuracy of fit better than 35ppm for the bulk expansion and better than 10ppm for the lattice expansion have been obtained with the aforementioned polynomial fitting. The
Kim, J H; Oh, Sangjun; Xu, X; Joo, Jinho; Rindfleisch, M; Tomsic, M; Dou, S X
2009-12-01
The change in the lattice parameters or the lattice disorder is claimed as a cause of the slight reduction in the transition temperature by carbon doping in MgB2. In this work, an extensive investigation on the effects of carbohydrate doping has been carried out. It is found that not only the a-axis but also the c-axis lattice parameter increases with the sintering temperature. A linear relation between the unit cell volume and the critical temperature is observed. Compared with the well known correlation between the lattice strain and the critical temperature, the X-ray peak broadening itself shows a closer correlation with the transition temperature. The residual resistivity and the critical temperature are linearly correlated with each other as well and its implication is further discussed.
Modelling of acoustic waves propagating in nesting Fibonacci super-lattice phononic crystal
Zhao, Min; Qi, Hai-Feng; Xu, Jia-Hui; Xie, Ya-Zhuo; Zhang, Xing-Gan; Gao, Jian
2014-07-01
Herein, we report construction of one kind of nesting-Fibonacci-super-lattice phononic crystal, in which the super-lattice cell is a well-defined Fibonacci generation sequence. We present a comparative study on band-gap structures of acoustic waves propagating in one-dimensional, nesting Fibonacci-periodic structure and simple-periodic structure. We find that there are more band gaps in nesting Fibonacci super-lattice models, and that they present behavior different from the split-up of band gaps with different generation numbers. With the increase of generation number, more band gaps split and occur. Additionally, when generation number becomes larger, Bragg scattering becomes more significant: the characteristic curves become flatter and band gaps become wider. Furthermore, we study the effect of various parameters such as density, thickness and defects on band-gap structures. Our work is significant both for understanding the intrinsic physical properties of nesting Fibonacci sequences and for providing flexible choices to meet real engineering requirements.
Descriptors for predicting the lattice constant of body centered cubic crystal
Takahashi, Keisuke; Takahashi, Lauren; Baran, Jakub D.; Tanaka, Yuzuru
2017-05-01
The prediction of the lattice constant of binary body centered cubic crystals is performed in terms of first principle calculations and machine learning. In particular, 1541 binary body centered cubic crystals are calculated using density functional theory. Results from first principle calculations, corresponding information from periodic table, and mathematically tailored data are stored as a dataset. Data mining reveals seven descriptors which are key to determining the lattice constant where the contribution of descriptors is also discussed and visualized. Support vector regression (SVR) technique is implemented to train the data where the predicted lattice constants have the mean score of 83.6% accuracy via cross-validation and maximum error of 4% when compared to experimentally determined lattice constants. In addition, trained SVR is successful in predicting material combinations from a desired lattice constant. Thus, a set of descriptors for determining the lattice constant is identified and can be used as a base descriptor for lattice constants of further complex crystals. This would allow for the acceleration of the search for lattice constants of desired atomic compositions as well as the prediction of new materials based on a specified lattice constant.
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......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...
TAILORING OF FLATTENED DISPERSION IN TRIANGULAR-LATTICE PHOTONIC CRYSTAL FIBER
Directory of Open Access Journals (Sweden)
Sandhir Kumar Singh
2011-12-01
Full Text Available The interest of researchers and engineers in several laboratories, since the1980s, has been attracted by the ability to structure materials on the scale of the optical wavelength, a fraction of micrometers or less, in order to develop new optical medium, known as photonic crystals . Photonic crystals rely on a regular morphological microstructure of air-holes, incorporated into the material, which radically alters its optical properties. In Photonic Crystal Fiber (PCF it is possible to realize flat dispersion over a wide wavelength range that cannot be realized with a conventional single-mode fiber. In PCFs, the dispersion can be controlled and tailored with unprecedented freedom. In fact, due to the high refractive index difference between silica and air, and to the flexibility of changing air-hole sizes and patterns, the waveguide contribution to the dispersion parameter can be significantly changed, thus obtaining unusual position of the zero dispersion wavelength, as well as particular values of the dispersion curve slope. In particular, by manipulating the air- hole radius or the lattice period of the micro structured cladding, it is possible to control the zero-dispersion wavelength, which can be tuned over a very wide range, or the dispersion curves, which can be engineered to be ultra flattened. In this paper the geometric parameters of triangular PCF have been properly changed to optimize the dispersion compensation over a wide wavelength range.
Comparative Study on Lattice Parameters of HAP Nanoparticles with Those of HAP Whiskers
Institute of Scientific and Technical Information of China (English)
WANG Youfa; LIU Tianjian; YAN Yuhua; LI Shipu
2008-01-01
Hydroxyapatite whiskers are used as reinforcement for biomaterials because of their needlelike morphology and strong strength of single crystal. HAP nanoparitcles are used in drug delivery system, protein separation and anticancer drug besides their implant applications. Many new properties arise from nanoeffects while nanoeffects come from specialty of nanostructure. The Ca(NO3)2·4H2O and (NH4)2HPO4 were used as starting reagents for preparation of HAP whiskers and nanoparticles. The whiskers are 100-200μm long while nanoparticles are 30-80nm in size. XRD is applied to characterize the lattice parameter difference of whisker and nanoparticle. Compared with those of HAP whiskers, the a-axis and b-axis of HAP nanocrystals are shortened while the c-axis is elongated. That makes nanoparticles capable of their non-needle-like morphology, higher reaction activity and special bioeffects
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
Direct calculation of the lattice Green function with arbitrary interactions for general crystals.
Yasi, Joseph A; Trinkle, Dallas R
2012-06-01
Efficient computation of lattice defect geometries such as point defects, dislocations, disconnections, grain boundaries, interfaces, and free surfaces requires accurate coupling of displacements near the defect to the long-range elastic strain. Flexible boundary condition methods embed a defect in infinite harmonic bulk through the lattice Green function. We demonstrate an efficient and accurate calculation of the lattice Green function from the force-constant matrix for general crystals with an arbitrary basis by extending a method for Bravais lattices. New terms appear due to the presence of optical modes and the possible loss of inversion symmetry. By separately treating poles and discontinuities in reciprocal space, numerical accuracy is controlled at all distances. We compute the lattice Green function for a two-dimensional model with broken symmetry to elucidate the role of different coupling terms. The algorithm is generally applicable in two and three dimensions to crystals with arbitrary number of atoms in the unit cell, symmetry, and interactions.
Gao, Dingshan; Zhou, Zhiping; Citrin, David S
2008-03-01
The photonic crystal structure with parallelogram lattice, capable of bending a self-collimated wave with free angles and partial bandgap reflection, is presented. The equifrequency contours show that the direction of the collimation wave can be turned by tuning the angle between the two basic vectors of the lattice. Acute, right, and obtuse angles of collimating waveguide bends have been realized by arc lattices of parallelogram photonic crystals. Moreover, partial bandgap reflection of the parallelogram lattice photonic crystals is validated from the equifrequency contours and the projected band structures. A waveguide taper based on this partial bandgap reflection is also designed and proved to have above 85% transmittance over a very wide operating bandwidth of 180 nm.
Institute of Scientific and Technical Information of China (English)
Zhang Bing-Zhi; Cui Hu; Li Xiang-Heng; She Wei-Long
2009-01-01
We theoretically study the beam dynamical hehaviour in a modulated optical lattice with a quadratic potential in a photovoltaic photorefractive crystal. We find that two different Bloch oscillation patterns appear for the excitation of both broad and narrow light beams. One kind of optical Landau-Zener tunnelling also appears upon the Bloch oscillation and can be controlled by adjusting the parameter of the optical lattice. Unlike the case of linear potential, the energy radiation due to Landau-Zener tunnelling can be confined in modulated lattices of this kind. For high input intensity levels, the Landau-Zener tunnelling is suppressed by the photovoltaic photorefractive nonlinearity and a symmetry breaking of beam propagation from the modulational instability appears.
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.
Directory of Open Access Journals (Sweden)
Haiyang Wang
2016-10-01
Full Text Available A refractive index sensor based on dual-core photonic crystal fiber (PCF with hexagonal lattice is proposed. The effects of geometrical parameters of the PCF on performances of the sensor are investigated by using the finite element method (FEM. Two fiber cores are separated by two air holes filled with the analyte whose refractive index is in the range of 1.33–1.41. Numerical simulation results show that the highest sensitivity can be up to 22,983 nm/RIU(refractive index unit when the analyte refractive index is 1.41. The lowest sensitivity can reach to 21,679 nm/RIU when the analyte refractive index is 1.33. The sensor we proposed has significant advantages in the field of biomolecule detection as it provides a wide-range of detection with high sensitivity.
Wang, Haiyang; Yan, Xin; Li, Shuguang; An, Guowen; Zhang, Xuenan
2016-10-08
A refractive index sensor based on dual-core photonic crystal fiber (PCF) with hexagonal lattice is proposed. The effects of geometrical parameters of the PCF on performances of the sensor are investigated by using the finite element method (FEM). Two fiber cores are separated by two air holes filled with the analyte whose refractive index is in the range of 1.33-1.41. Numerical simulation results show that the highest sensitivity can be up to 22,983 nm/RIU(refractive index unit) when the analyte refractive index is 1.41. The lowest sensitivity can reach to 21,679 nm/RIU when the analyte refractive index is 1.33. The sensor we proposed has significant advantages in the field of biomolecule detection as it provides a wide-range of detection with high sensitivity.
Energy Technology Data Exchange (ETDEWEB)
Wielewski, Euan J.; Boyce, Donald; Park, Jun-Sang; Miller, M P; Dawson, Paul
2017-03-01
Determining reliable single crystal material parameters for complex polycrystalline materials is a significant challenge for the materials community. In this work, a novel methodology for determining those parameters is outlined and successfully applied to the titanium alloy, Ti-6Al-4V. Utilizing the results from a lattice strain pole figure experiment conducted at the Cornell High Energy Synchrotron Source, an iterative approach is used to optimize the single crystal elastic moduli by comparing experimental and simulated lattice strain pole figures at discrete load steps during a uniaxial tensile test. Due to the large number of unique measurements taken during the experiments, comparisons were made by using the discrete spherical harmonic modes of both the experimental and simulated lattice strain pole figures, allowing the complete pole figures to be used to determine the single crystal elastic moduli. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
The Effect of Solution Parameters on Lysozyme Nucleation Rates and Crystal Quality
Judge, R. A.; Snell, E. H.
1998-01-01
In the pursuit of strongly diffracting high quality macromolecule crystals of suitable volume, this study investigates how the formation of macromolecules in solution and their growth characteristics effect crystal volume and diffracting quality. We systematically investigated the effect of solution conditions on lysozyme nucleation rates and the volume of crystals produced. Batch crystallization plates were used in combination with a video microscope system to measure nucleation rates and crystal volume. As expected from classical nucleation theory, crystal numbers were found to increase with increases in temperature and supersaturation. Small changes in solution pH, at constant supersaturation values were found, however, to dramatically effect the number of crystals nucleated in the wells varying from 1000s to 10s in the pH range 4.0 to 5.2. Having optimized the conditions required to produce an appropriate number of crystals of a suitable volume for X-ray analysis, a large number of uniform crystals were produced under exactly the same conditions. In the X-ray analysis of more than 50 such crystals there was found a wide variation in crystal lattice parameters and data quality. The variation in X-ray quality crystal samples is thought to be related to the growth rate variation caused by growth rate dispersion seen in lysozyme crystal growth experiments.
Oxygen plasma etching-induced crystalline lattice transformation of colloidal photonic crystals.
Ding, Tao; Wang, Fei; Song, Kai; Yang, Guoqiang; Tung, Chen-Ho
2010-12-15
This communication describes the transformation of a colloidal crystalline lattice that was realized via oxygen plasma etching of colloidal crystals made of SiO2@PMMA core-shell microspheres. The plasma etching of the colloidal crystals proceeded nonuniformly from the top to the bottom of the colloidal crystals. The PMMA shell was etched away by the oxygen plasma in a layer-by-layer manner, and the silica core was drawn into the pit formed by the neighboring spheres in the layer below. Consequently, the crystalline lattice was transformed while the order was maintained. Scanning electron microscopy images and reflection spectra further confirmed the change in the crystalline structures. Colloidal crystals with sc and bcc lattices can be fabricated if the ratio of the polymer shell thickness to the silica core diameter is equal to certain values. More importantly, this approach may be applicable to the fabrication of various assembly structures with different inorganic particles.
Thresiamma Phlip; Menon, C S; Indulekha, K.
2005-01-01
The second- and third-order elastic constants of trigonal calcite have been obtained using the deformation theory. The strain energy density derived using the deformation theory is compared with the strain dependent lattice energy obtained from the elastic continuum model approximation to get the expressions for the second- and third-order elastic constants. Higher order elastic constants are a measure of the anharmonicity of a crystal lattice. The seven second-order elastic constants and the...
Kolomeisky, Anatoly; Artyomov, Maxim; Kobelev, Vladimir
2004-03-01
Lattice models are crucial for understanding the thermodynamics and phase transitions in many biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of ionic systems with different discretization parameters in order to understand the deviations from continuum description of charged systems. Discretization parameter is defined as a number of lattice sites occupied by every ion. Explicit analytic and numerical calculations are performed using Debye-Hückel approach, which takes into account dipole formations, dipole-ion interactions and correct lattice Coulomb potentials. The gas-liquid phase separation is found at low densities. The increase in the discretization parameter lowers the critical temperature and increases the critical density, in agreement with Monte Carlo simulations results. In the limit of infinitely large discretization, our results approach the predictions from continuum RPM of electrolytes. However, when every particle can only occupy one lattice site, the gas-liquid phase transitions are suppressed by order-disorder phase transformations.
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...
Directory of Open Access Journals (Sweden)
Thresiamma Philip
2006-01-01
Full Text Available The second and third-order elastic constants and pressure derivatives of second- order elastic constants of trigonal LiNbO3 (lithium niobate have been obtained using the deformation theory. The strain energy density estimated using finite strain elasticity is compared with the strain dependent lattice energy density obtained from the elastic continuum model approximation. The second-order elastic constants and the non-vanishing third-order elastic constants along with the pressure derivatives of trigonal LiNbO3 are obtained in the present work. The second and third-order elastic constants are compared with available experimental values. The second-order elastic constant C11 which corresponds to the elastic stiffness along the basal plane of the crystal is less than C33 which corresponds to the elastic stiffness tensor component along the c-axis of the crystal. The pressure derivatives, dC'ij/dp obtained in the present work, indicate that trigonal LiNbO3 is compressible. The higher order elastic constants are used to find the generalized Gruneisen parameters of the elastic waves propagating in different directions in LiNbO3. The Brugger gammas are evaluated and the low temperature limit of the Gruneisen gamma is obtained. The results are compared with available reported values.
Zhou Yun Song; Wang Fu He
2003-01-01
We investigate the properties of guide modes localized at the interfaces of photonic crystal (PC) heterostructures which are composed of two semi-infinite two-dimensional PCs consisting of non-circular air cylinders with different rotating angles embedded in a homogeneous host dielectric. Photonic band gap structures are calculated with the use of the plane-wave expansion method in combination with a supercell technique. We consider various configurations, for instance, rectangular (square) lattice-rectangular (square) air cylinders, and different rotating angles of the cylinders in the lattices on either side of the interface of a heterostructure. We find that the absolute gap width and the number of guide modes strongly depend on geometric and physical parameters of the heterostructures. It is anticipated that the guide modes in such heterostructures can be engineered by adjusting parameters.
Calculations of the Spin-Lattice Coupling Coefficients Fij and Zij for MgO:Co2+Crystal
Institute of Scientific and Technical Information of China (English)
ZHENG Wen-Chen; WU Shao-Yi
2001-01-01
According to a uniform and simple method of calculating spin-lattice coupling coefficients and the pert1rbation formulas of gi factors and hyperfine structure constants Ai based on the cluster approach for 3d7 ions in cubic,tetragonal and trigonal octahedral crystal fields, the spin-lattice coupling coefficients Fij (F11, Fl2, F44), Zij (Z11, Z12,Z44) and also g factor and hyperfine constant A for MgO:Co2+ are calculated by using the parameters obtained from the optical spectra without adjustable parameters. The calculated results show good agreement with the observed values.The difiiculty in explaining the coeficients Fij and Zij is therefore removed.``
Two-Dimensional Anharmonic Crystal Lattices: Solitons, Solectrons, and Electric Conduction
Velarde, Manuel G.; Ebeling, Werner; Chetverikov, Alexander P.
2011-01-01
Reported here are salient features of soliton-mediated electron transport in anharmonic crystal lattices.After recalling how an electron-soliton bound state (solectron) can be formed we comment on consequences like electron surfing on a sound wave and balistic transport, possible percolation in 2d lattices, and a novel form of electron pairing with strongly correlated electrons both in real space and momentum space.
Lattice parameters of iron--aluminum silicon alloys with the DO/sub 3/ structure
Energy Technology Data Exchange (ETDEWEB)
Cowdery, S.J.
1979-01-01
The room temperature lattice parameters of Fe/sub 75/Si/sub x/Al/sub 25-x/ alloys for x = 0 to 25 and Fe/sub 73/Si/sub x/Al/sub 27-x/ alloys for x = 13.5 to 24.3 were measured, as well as alloys of the composition Fe/sub 68/Si/sub 10/Al/sub 22/ and Fe/sub 73/ /sub 7/Si/sub 16/ /sub 6/Al/sub 9/ /sub 7/, by x-ray techniques. Debye Scherrer powder photographs and a singly-iterative, weighted least-squares computer program were employed in this investiation. The values obtained were found to vary non-linearly from 5.6533A for Fe/sub 3/Si to 5.7935A for Fe/sub 3/Al for the Fe/sub 75/Si/sub x/Al/sub 25-x/ alloys, and from 5.6569A for 10 wt % Fe/sub 73/Al/sub 27/-90 wt % Fe/sub 73/Si/sub 27/ to 5.7148A for 50 wt % Fe/sub 73/Al/sub 27/-50 wt % Fe/sub 73/Si/sub 27/ for the Fe/sub 73/Si/sub x/Al/sub 27-x/ alloys. A polynomial fit was obtained for both curves. The lattice parameters of Fe/sub 68/Si/sub 10/Al/sub 22/ was found to be 5.7308A and that of Fe/sub 73/ /sub 7/Si/sub 16/ /sub 6/Al/sub 9/ /sub 7/, the Sendust alloy, 5.6993A. All values are corrected for refraction. Preliminary elastic constant measurements were also performed on a Fe/sub 3/Al single crystal at 77.4/sup 0/K.
Tuning of band gaps for a two-dimensional piezoelectric phononic crystal with a rectangular lattice
Institute of Scientific and Technical Information of China (English)
Yize Wang; Fengming Li; Yuesheng Wang; Kikuo Kishimoto; Wenhu Huang
2009-01-01
In this paper, the elastic wave propagation in a two-dimensional piezoelectric phononic crystal is studied by considering the mechanic-electric coupling. The gener-alized eigenvalue equation is obtained by the relation of the mechanic and electric fields as well as the Bloch-Floquet the-orem. The band structures of both the in-plane and anti-plane modes are calculated for a rectangular lattice by the plane-wave expansion method. The effects of the lattice constant ratio and the piezoelectricity with different filling fractions are analyzed. The results show that the largest gap width is not always obtained for a square lattice. In some situations, a rectangular lattice may generate larger gaps. The band gap characteristics are influenced obviously by the piezoelectric-ity with the larger lattice constant ratios and the filling frac-tions.
Energy Technology Data Exchange (ETDEWEB)
Bagulya, A.V.; Goncharova, L.A. [Lebedev Physical Institute, Russian Academy of Sciences, Leninskii pr., 53, Moscow 119991 (Russian Federation); Ivliev, A.I., E-mail: cosmo@geokhi.r [Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Kosygina str., 19, 119991 (Russian Federation); Kalinina, G.V., E-mail: ugeochem@geochem.home.chg.r [Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Kosygina str., 19, 119991 (Russian Federation); Kashkarov, L.L. [Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Kosygina str., 19, 119991 (Russian Federation); Konovalova, N.S.; Okat' eva, N.M. [Lebedev Physical Institute, Russian Academy of Sciences, Leninskii pr., 53, Moscow 119991 (Russian Federation); Polukhina, N.G., E-mail: poluhina@sci.lebedev.r [Lebedev Physical Institute, Russian Academy of Sciences, Leninskii pr., 53, Moscow 119991 (Russian Federation); Roussetski, A.S.; Starkov, N.I.; Tsarev, V.A. [Lebedev Physical Institute, Russian Academy of Sciences, Leninskii pr., 53, Moscow 119991 (Russian Federation); Vladymyrov, M.S., E-mail: neworld@itep.r [Lebedev Physical Institute, Russian Academy of Sciences, Leninskii pr., 53, Moscow 119991 (Russian Federation)
2009-10-15
The results of measurements of the major track parameters for tracks formed by the accelerated {sup 131}Xe (E = 1.5 GeV) nuclei in individual olivine grains from the Marjalahti pallasite are presented. For each of ten treated crystals, the structure and the main crystal lattice symmetry axis were determined by the X-ray diffraction analysis. The basic track parameters (etching rate V{sub TR} and etched length L) were shown to be independent of the angle between the monocrystal main symmetry axis for each examined crystal and the direction of the accelerated nucleus beam.
Prokoshkin, S. D.; Korotitskiy, A. V.; Brailovski, V.; Inaekyan, K. E.; Dubinskiy, S. M.
2011-08-01
X-ray diffraction has been used to study shape-memory alloys of composition Ti-(49.73-51.05 at %) Ni subjected to quenching and thermomechanical treatment (TMT) by the scheme "cold deformation ( e = 0.3-1.9) + postdeformation annealing (200-500°C) to provide different defectness of the parent B2 austenite. For the quenched alloys, the concentration dependences of the lattice parameters of the B19' martensite, maximum lattice strain upon martensitic transformation, the crystallographic orientation of the lattice in single crystals, and the reserve of recoverable strain in polycrystals have been determined. The lattice parameters of martensite formed from polygonized, i.e., nanosubgranular, or from nanocrystalline austenite differ from the corresponding parameters of quenched martensite formed from recrystallized austenite, and their difference increases with increasing defectness of the parent-austenite lattice. An increase in the defectness of the austenite lattice is accompanied by a decrease in the reserve of recoverable strain. The deformation of the existing martensite or the formation of stress-assisted martensite under the anisotropic action of external stresses changes the interplanar spacing and the thermal expansion coefficient in different crystallographic directions but does not affect the averaged lattice parameters near the M s- M f interval and the reserve of recoverable strain.
Resonance parameters of the {rho}-meson from lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Feng, Xu [DESY, Zeuthen (Germany). John von Neumann-Institut fuer Computing NIC; Muenster Univ. (Germany). Inst. fuer Theoretische Physik; Jansen, Karl; Renner, Dru B. [DESY, Zeuthen (Germany). John von Neumann-Institut fuer Computing NIC
2010-12-15
We perform a non-perturbative lattice calculation of the P-wave pion-pion scattering phase in the {rho}-meson decay channel using two flavors of maximally twisted mass fermions at pion masses ranging from 480 MeV to 290 MeV. Making use of finite-size methods, we evaluate the pion-pion scattering phase in the center-of-mass frame and two moving frames. Applying an effective range formula, we find a good description of our results for the scattering phase as a function of the energy covering the resonance region. This allows us to extract the {rho}-meson mass and decay width and to study their quark mass dependence. (orig.)
Resonance Parameters of the Rho-Meson from Lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Xu Feng, Karl Jansen, Dru Renner
2011-05-01
We perform a non-perturbative lattice calculation of the P-wave pion-pion scattering phase in the rho-meson decay channel using two flavors of maximally twisted mass fermions at pion masses ranging from 480 MeV to 290 MeV. Making use of finite-size methods, we evaluate the pion-pion scattering phase in the center-of-mass frame and two moving frames. Applying an effective range formula, we find a good description of our results for the scattering phase as a function of the energy covering the resonance region. This allows us to extract the rho-meson mass and decay width and to study their quark mass dependence.
High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4.
Errandonea, Daniel; Muñoz, Alfonso; Rodríguez-Hernández, Placida; Gomis, Oscar; Achary, S Nagabhusan; Popescu, Catalin; Patwe, Sadeque J; Tyagi, Avesh K
2016-05-16
The high-pressure crystal structure, lattice-vibrations, and electronic band structure of BiSbO4 were studied by ab initio simulations. We also performed Raman spectroscopy, infrared spectroscopy, and diffuse-reflectance measurements, as well as synchrotron powder X-ray diffraction. High-pressure X-ray diffraction measurements show that the crystal structure of BiSbO4 remains stable up to at least 70 GPa, unlike other known MTO4-type ternary oxides. These experiments also give information on the pressure dependence of the unit-cell parameters. Calculations properly describe the crystal structure of BiSbO4 and the changes induced by pressure on it. They also predict a possible high-pressure phase. A room-temperature pressure-volume equation of state is determined, and the effect of pressure on the coordination polyhedron of Bi and Sb is discussed. Raman- and infrared-active phonons were measured and calculated. In particular, calculations provide assignments for all the vibrational modes as well as their pressure dependence. In addition, the band structure and electronic density of states under pressure were also calculated. The calculations combined with the optical measurements allow us to conclude that BiSbO4 is an indirect-gap semiconductor, with an electronic band gap of 2.9(1) eV. Finally, the isothermal compressibility tensor for BiSbO4 is given at 1.8 GPa. The experimental (theoretical) data revealed that the direction of maximum compressibility is in the (0 1 0) plane at ∼33° (38°) to the c-axis and 47° (42°) to the a-axis. The reliability of the reported results is supported by the consistency between experiments and calculations.
FORMATION (DECOMPOSITION) ENTHALPY CALCULATIONS FOR CRYSTAL LATTICES OF ALKALINE-EARTH FLUORIDES
Gruba, O.; Germanyuk, N.; Ryabukhin, A.
2015-01-01
A series of calculations of structural and thermochemical properties has been carried out for the alkaline-earth fluorides. The calculations have been carried out using the modified model of effective ionic radii and the model of enthalpy calculation for the crystal lattice. The results of the calculations are in accordance with the known experimental data within confidence intervals.
Light source design using Kagome-lattice hollow core photonic crystal fibers
Hossain, Md. Anwar; Namihira, Yoshinori
2014-09-01
Supercontinuum (SC) light source is designed using high pressure Xe-filled hollow core Kagome-lattice photonic crystal fiber. Using finite element method with perfectly matched layer, SC spectra in normal chromatic dispersion region have been generated using picosecond optical pulses from relatively less expensive laser sources.
First principles computation of lattice energies of organic solids: the benzene crystal.
Ringer, Ashley L; Sherrill, C David
2008-01-01
We provide a first-principles methodology to obtain converged results for the lattice energy of crystals of small, neutral organic molecules. In particular, we determine the lattice energy of crystalline benzene using an additive system based on the individual interaction energies of benzene dimers. Enthalpy corrections are estimated so that the lattice energy can be directly compared to the experimentally determined sublimation energy. Our best estimate of the sublimation energy is 49.4 kJ mol(-1), just over the typical experimentally reported values of 43-47 kJ mol(-1). Our results underscore the necessity of using highly correlated electronic structure methods to determine thermodynamic properties within chemical accuracy. The first coordination sphere contributes about 90 % of the total lattice energy, and the second coordination sphere contributes the remaining 10 %. Three-body interactions are determined to be negligible.
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.
Lattice Dynamic of Ag8SnSe6 Crystal
Directory of Open Access Journals (Sweden)
I.V. Semkiv
2016-10-01
Full Text Available The synthesis and structure properties of Ag8SnSe6 argyrodite are described. Argyrodite belongs to the orthorhombic space group Pmn21 with 15 atoms per primitive cell. Classification of the main phonon modes of crystal carried out. First-principles phonon-dispersion curves for argyrodite Ag8SnSe6 are calculated. Peak position in Raman spectra and IR-spectra was clarified.
An alternative order-parameter for non-equilibrium generalized spin models on honeycomb lattices
Sastre, Francisco; Henkel, Malte
2016-04-01
An alternative definition for the order-parameter is proposed, for a family of non-equilibrium spin models with up-down symmetry on honeycomb lattices, and which depends on two parameters. In contrast to the usual definition, our proposal takes into account that each site of the lattice can be associated with a local temperature which depends on the local environment of each site. Using the generalised voter motel as a test case, we analyse the phase diagram and the critical exponents in the stationary state and compare the results of the standard order-parameter with the ones following from our new proposal, on the honeycomb lattice. The stationary phase transition is in the Ising universality class. Finite-size corrections are also studied and the Wegner exponent is estimated as ω =1.06(9).
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Based on pair potential, the Bragg Williams (B-W) model is modified to take into account the effect of the lattice parameter on theoretical order-disorder transformation analysis. The main purpose of this work is to understand the basic aspects of this effect and related reasonable model on order-disorder transformation. In the present approach, the configuration free energy is chosen as function of the lattice parameter and the long-range order. This energy is calculated through Taylor's expansion, starting from the disordered state. It was found that the configuration free energy has been strongly modified when the lattice parameter is taken into account. It was also found only one type of order-disorder transformation exists in AB alloy and three kinds of order-disorder transformations for non-equiatomic alloy system such as A3B alloy. This result is in agreement with experiments.
Analysis of band gap of non-bravais lattice photonic crystal fiber
Institute of Scientific and Technical Information of China (English)
Yichao MA; Heming CHEN
2009-01-01
This article designs a novel type ofnon-bravais lattice photonic crystal fiber. To form the nesting complexperiod with positive and negative refractive index materials respectively, a cylinder with the same radius and negative refractive index is introduced into the center of each lattice unit cell in the traditional square lattice air-holes photonic crystal fiber. The photonic band-gap of the photonic crystal fiber is calculated numerically by the plane wave expansion method. The result shows that compared with the traditional square photonic band-gap fiber (PBGF),when R/A is 0.35, the refractive index of the substrate, airhole, and medium-column are 1.30, 1.0, and -1.0,respectively. This new PBGF can transmit signal by the photonic band-gap effect. When the lattice constant Λvaries from 1.5 μm to 3.0 μm, the range of the wavelength ranges from 880 nm to 2300 nm.
Raman electron spin-lattice relaxation with the Debye-type and with real phonon spectra in crystals.
Hoffmann, Stanislaw K; Lijewski, Stefan
2013-02-01
Electron spin-lattice relaxation temperature dependence was measured for Ti(2+) (S=1) and for Cu(2+) (S=1/2) ions in SrF(2) single crystal by electron spin echo method in temperature range 4-109K. The spin relaxation was governed by the two-phonon Raman processes. The relaxation theory is outlined and presented in a form suitable for applying with real phonon spectra. The experimental relaxation results were described using Debye-type phonon spectrum and the real phonon spectrum of SrF(2) crystal. The Debye approximation does not fit well the results for SrF(2) both at low and at high temperature. The relaxation rate is faster than that predicted by Debye-type phonon spectrum at low temperatures where excess of lattice vibrations over the Debye model exists but is slower at higher temperatures (above 50K) where density of phonon states continuously decreases when approaching to the maximal acoustic phonon frequency. The expected deviation from Debye approximation was analyzed also for Cu(2+) in NaCl and MgSiO(3) crystals for which phonon spectra are available. The fitting with the real phonon spectrum allowed us to calculate spin-phonon coupling parameter as 267 cm(-1) for Ti(2+) and 1285 cm(-1) for Cu(2+) in SrF(2).
Tsunekawa, S.; Ito, S.; Kawazoe, Y.
2004-10-01
Cerium oxide nanocrystalline particles are synthesized and monodispersed in the size range from 2 to 8nm in diameter. The dependence of the lattice parameters on particle size is obtained by x-ray and electron diffraction analyses. The size dependence well coincides with the estimation based on the assumption that the surface is composed of one layer of Ce2O3 and the inside consists of CeO2. The effect of particle size on lattice parameters is discussed from the differences in the fabrication method and the surface structure.
Schmidt, Martin U; Dinnebier, Robert E; Kalkhof, Holger
2007-08-23
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
Energy Technology Data Exchange (ETDEWEB)
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
Photonic Bandgap Properties of Atom-lattice Photonic Crystals in Polymer
Institute of Scientific and Technical Information of China (English)
REN Lin; WANG Dian; SUN Gui-ting; NIU Li-gang; YANG Han; SONG Jun-feng
2011-01-01
The present paper covers the various photonic crystals(PhCs) structures mimicking real atom-lattice structures in electronic crystals by using the femtosecond laser-induced two-photon photopolymerization of SU-8 resin. The bandgap properties were investigated by varying the crystal orientations in ＜111＞, ＜110＞ and ＜100＞ of diamond-lattice PhCs. lhe photonic stop gaps were present at λ=3.88 μm in ＜111＞ direction, λ=4.01 μtm in ＜110＞ direction and λ=5.30 μm in ＜100＞ direction, respectively. In addition, defects were introduced in graphite-lattice PhCs and the strong localization of photons in this structure with defects at λ=5 μm was achieved. All the above work shows the powerful capability of femtosecond laser fabrication in manufacturing various complicated threedimensional photonic crystals and of controlling photons by inducing defects in the PhCs samples.
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.
Unidirectional expansion of lattice parameters in GaN induced by ion implantation
Institute of Scientific and Technical Information of China (English)
Fa Tao; Li Lin; Yao Shu-De; Wu Ming-Fang; Zhou Sheng-Qiang
2011-01-01
This paper reports that the 150-keV Mn ions are implanted into GaN thin film grown on Al2O3 by metalorganic chemical vapour deposition. The X-ray diffraction reciprocal spacing mapping is applied to study the lattice parameter variation upon implantation and post-annealing. After implantation, a significant expansion is observed in the perpendicular direction. The lattice strain in perpendicular direction strongly depends on ion fluence and implantation geometry and can be partially relaxed by post-annealing. While in the parallel direction, the lattice parameter approximately keeps the same as the unimplanted GaN, which is independent of ion fluence, implantation geometry and post-annealing temperature.
Effects of Microstructural Parameters on Creep of Nickel-Base Superalloy Single Crystals
MacKay, Rebecca A.; Gabb, Timothy P.; Nathal, Michael V.
2013-01-01
Microstructure-sensitive creep models have been developed for Ni-base superalloy single crystals. Creep rupture testing was conducted on fourteen single crystal alloys at two applied stress levels at each of two temperatures, 982 and 1093 C. The variation in creep lives among the different alloys could be explained with regression models containing relatively few microstructural parameters. At 982 C, gamma-gamma prime lattice mismatch, gamma prime volume fraction, and initial gamma prime size were statistically significant in explaining the creep rupture lives. At 1093 C, only lattice mismatch and gamma prime volume fraction were significant. These models could explain from 84 to 94 percent of the variation in creep lives, depending on test condition. Longer creep lives were associated with alloys having more negative lattice mismatch, lower gamma prime volume fractions, and finer gamma prime sizes. The gamma-gamma prime lattice mismatch exhibited the strongest influence of all the microstructural parameters at both temperatures. Although a majority of the alloys in this study were stable with respect to topologically close packed (TCP) phases, it appeared that up to approximately 2 vol% TCP phase did not affect the 1093 C creep lives under applied stresses that produced lives of approximately 200 to 300 h. In contrast, TCP phase contents of approximately 2 vol% were detrimental at lower applied stresses where creep lives were longer. A regression model was also developed for the as-heat treated initial gamma prime size; this model showed that gamma prime solvus temperature, gamma-gamma prime lattice mismatch, and bulk Re content were all statistically significant.
A novel optical beam splitter based on photonic crystal with hybrid lattices
Institute of Scientific and Technical Information of China (English)
Zhu Qing-Yi; Fu Yong-Qi; Hu De-Qing; Zhang Zhi-Min
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.
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.
Slow light with large group index - bandwidth product in lattice-shifted photonic crystal waveguides
Tang, Jian; Li, Wenhui; Wu, Jun; Xu, Zhonghui
2016-10-01
This study presents a systematic optimization procedure to generate slow light with large group index, wideband, and low dispersion in an lattice-shifted photonic crystal waveguide. The waveguide is based on triangular lattice photonic crystal imposed by selectively altering the locations of the holes adjacent to the line defect. Under a constant group index criterion of ± 10% variation, when group indices are nearly constants of 24, 33, 46, 57, and 66, their corresponding bandwidths of flat band reach 24.2, 17.6, 12.8, 10.1 and 8.6 nm around 1550 nm, respectively. A nearly constant large group index - bandwidth product (GBP) of 0.37 is achieved for all cases. Low dispersion slow light propagation is confirmed by studying the relative temporal pulse-width spreading with the 2-D finite-difference time-domain method.
Feng, Xi; Li, Hu; Yuxia, Tang
2016-07-01
Under total reflection conditions, it typically seems as though light waves will be reflected completely on the interface; in actuality, the waves can penetrate the medium as evanescent waves. In this paper, we present a twinned lattice photonic crystal with a unit cell composed of AB layers and their mirror. We assume that the refractive index n 0 of the input and output end is equal to n B and larger than n A . We first demonstrate the dependence of band structure on the incidence angle and normalized wavelength, in which the resonant tunneling bands are exposed. We then draw a comparison of bands between ABBA and AB. To conclude, we discuss the resonant tunneling effect in the twinned lattice photonic crystal under the total reflection conditions. As incidence angle increases, the resonant tunneling band ultimately vanishes completely.
Light confinement at a Dirac point in honeycomb-like lattice photonic crystal
Mao, Qiuping; Xie, Kang; Hu, Lei; Li, Qian; Zhang, Wei; Jiang, Haiming; Hu, Zhijia; Wang, Erlei
2017-02-01
Optical waveguides and cavities are important components among modern optical devices. Traditional optical cavities rely on total internal reflection or photonic bandgaps to achieve field confinement. Recently, a new type of trapped mode, the Dirac mode, has been reported to occur in triangular or honeycomb lattice photonic crystal. This novel localized mode is attribute to neither of the traditional light-guiding mechanisms and owns different characteristics. Here we report the discovery of the Dirac mode in honeycomb-like photonic crystal lattice. The Dirac mode occurs at a Dirac frequency, which is beyond the complete photonic bandgaps. It has a different algebraic-decay feature. Our discovery extends applicability of the Dirac mode in designing for optical devices.
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.
The behavior of the lattice parameters in the Bi-Sn-Zn system
Directory of Open Access Journals (Sweden)
Braga Helena M.
2007-01-01
Full Text Available Lattice parameters, coefficients of thermal expansion and mass density were determined by means of X-ray powder diffraction between 30 and 180ºC (or 240ºC - depending on samples' composition. Rietveld refinement was performed in order to obtain phases' lattice parameters at each temperature. The Panalytical X' Pert Pro MPD was used for room temperature X-ray diffraction experiments (RTXRD with bulk samples. The aim was to identify the phases that were present in the sample, as well as, their lattice parameters. For some samples, powder high temperature X-ray diffraction measurements (HT-XRD were also performed, under a vacuum of 10-5 mbar or an argon atmosphere. It was found that the lattice parameters of (Bi, (Sn and (Zn don't change with the composition, at room temperature, as expected since all samples belong to the three phase region. It was also concluded that (Bi behaves like an isometric crystalline solid on the contrary of (Zn that has different expansion coefficients for different crystallographic directions a (= b and c.
Directory of Open Access Journals (Sweden)
F. Shen
2016-02-01
Full Text Available Negative refractive collimation beam at the low frequency region is achieved in a square lattice sonic crystal with the small magnitude of effective refractive index. A simple tuning approach for such acoustic beam is also proposed by attaching an additional concave surface of incidence to the crystal slab. This can increase the propagation distance of collimation beam, enhance or suppress the beam intensity. The proposed approach is rather general and applicable to other acoustic materials as long as their effective index can be retrieved. Moreover, the results can be applied to wavefront manipulation and transmission enhancement.
Colloidal nanoparticles trapped by liquid-crystal defect lines: A lattice Monte Carlo simulation
Jose, Regina; Skačej, Gregor; Sastry, V. S. S.; Žumer, Slobodan
2014-09-01
Lattice-based Monte Carlo simulations are performed to study a confined liquid crystal system with a topological disclination line entangling a colloidal nanoparticle. In our microscopic study the disclination line is stretched by moving the colloid, as in laser tweezing experiments, which results in a restoring force attempting to minimize the disclination length. From constant-force simulations we extract the corresponding disclination line tension, estimated as ˜50 pN, and observe its decrease with increasing temperature.
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 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.
Wavelets centered on a knot sequence: piecewise polynomial wavelets on a quasi-crystal lattice
Atkinson, Bruce W; Geronimo, Jeffrey S; Hardin, Douglas P
2011-01-01
We develop a general notion of orthogonal wavelets `centered' on an irregular knot sequence. We present two families of orthogonal wavelets that are continuous and piecewise polynomial. As an application, we construct continuous, piecewise quadratic, orthogonal wavelet bases on the quasi-crystal lattice consisting of the $\\tau$-integers where $\\tau$ is the golden-mean. The resulting spaces then generate a multiresolution analysis of $L^2(\\mathbf{R})$ with scaling factor $\\tau$.
Controlling the focusing properties of a triangular-lattice metallic photonic-crystal slab
Institute of Scientific and Technical Information of China (English)
Feng Shuai; Wang Yi-Quan; Li Zhi-Yuan; Cheng Bing-Ying; Zhang Dao-Zhong
2007-01-01
This paper studies the focusing properties of a two-dimensional photonic crystal (PC) slab consisting of a triangular lattice of metallic cylinders immersed in a dielectric background. Through the analysis of the equifrequency-surface contours and the field patterns of a point source placed in the vicinity of the PC slab, it finds that both the image distance and image quality can be controlled by simply adjusting the refractive index of the background material.
Formation of Bragg Band Gaps in Anisotropic Phononic Crystals Analyzed With the Empty Lattice Model
Directory of Open Access Journals (Sweden)
Yan-Feng Wang
2016-05-01
Full Text Available Bragg band gaps of phononic crystals generally, but not always, open at Brillouin zone boundaries. The commonly accepted explanation stems from the empty lattice model: assuming a small material contrast between the constituents of the unit cell, avoided crossings in the phononic band structure appear at frequencies and wavenumbers corresponding to band intersections; for scalar waves the lowest intersections coincide with boundaries of the first Brillouin zone. However, if a phononic crystal contains elastically anisotropic materials, its overall symmetry is not dictated solely by the lattice symmetry. We construct an empty lattice model for phononic crystals made of isotropic and anisotropic materials, based on their slowness curves. We find that, in the anisotropic case, avoided crossings generally do not appear at the boundaries of traditionally defined Brillouin zones. Furthermore, the Bragg “planes” which give rise to phononic band gaps, are generally not flat planes but curved surfaces. The same is found to be the case for avoided crossings between shear (transverse and longitudinal bands in the isotropic case.
Seabra, Luis; Sindzingre, Philippe; Momoi, Tsutomu; Shannon, Nic
2016-02-01
A large part of the interest in magnets with frustrated antiferromagnetic interactions comes from the many new phases found in applied magnetic field. In this article, we explore some of the new phases which arise in a model with frustrated ferromagnetic interactions, the J1-J2-J3 Heisenberg model on a square lattice. Using a combination of classical Monte Carlo simulation and spin-wave theory, we uncover behavior reminiscent of some widely studied frustrated antiferromagnets, but with a number of new twists. We first demonstrate that, for a suitable choice of parameters, the phase diagram as a function of magnetic field and temperature is nearly identical to that of the Heisenberg antiferromagnet on a triangular lattice, including the celebrated 1 /3 -magnetization plateau. We then examine how this phase diagram changes when the model is tuned to a point where the classical ground state is highly degenerate. In this case, two new phases emerge: a classical, finite-temperature spin liquid, characterized by a "ring" in the spin structure factor S (q ) ; and a vortex crystal, a multiple-Q state with finite magnetization, which can be viewed as an ordered lattice of magnetic vortices. All of these new phases persist for a wide range of magnetic fields. We discuss the relationship between these results and published studies of frustrated antiferromagnets, together with some of the materials where these new phases might be observed in experiment.
Skyrmion lattice in a magnetic film with spatially modulated material parameters
Energy Technology Data Exchange (ETDEWEB)
Sapozhnikov, M.V., E-mail: msap@ipmras.ru [Institute for Physics of Microstructures, RAS, Nizhny Novgorod 603950, GSP-105 (Russian Federation); N.I. Lobachevskii State University, Nizhny Novgorod 603950 (Russian Federation)
2015-12-15
The problem of the skyrmion stability in the magnetic film with perpendicular anisotropy inside the area with the changed material parameters is considered. The solution describing the conditions of such stabilization in the absence of Dzyaloshinskii–Moriya interaction is obtained analytically. The easy method of nanomodification of ordinary magnetic perpendicular media such as Co,Fe/Pt,Pd,Ru superlattices allowing the formation of the dense enough (with the period less than 100 nm) skyrmion lattices is suggested. By micromagnetic simulations it is shown that the skyrmion lattices can be initialized in the system by simple magnetization in the uniform external magnetic field. - Highlights: • The conditions of skyrmion stability in magnetic films are analytically calculated. • The skyrmion lattice initializing by the uniform field is numerically simulated. • The nanopatterning method to obtain high skyrmion density is suggested.
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
Helium and neon diffusion in pure hematite (α-Fe2O3) crystal lattice
Balout, Hilal; Roques, Jérôme; Gautheron, Cécile; Tassan-Got, Laurent
2016-04-01
Hematite (α-Fe2O3) has the corundum-type structure and is relatively present on Earth and Mars surface associated to ore mineral precipitation or as a weathering phase. He and Ne retention in such mineral has been intensively investigated experimentally because of the potential use of (U-Th-Sm)/(He-Ne) chronometer and thermochronometer. Therefore, the He/Ne diffusion in hematite crystal is an important issue for the interpretation of (U-Th)/(He-Ne) thermochronometric ages. For this purpose an accurate investigation of helium and neon diffusion in hematite crystal lattice has been achieved by computational multi-scale approach. Different insertion sites and diffusion pathways are first characterized where the spin polarized density functional theory (sp-DFT) approach coupled to the nudged elastic band (NEB) method is used to determine the migration energies between the insertion sites. Then, a statistical method, based on transition state theory (TST), is used to compute the jump probability between sites. The previous results are used as input data in a 3D random walk simulation, which permits to determine the effective activation energy and diffusion coefficient. Using the He/Ne diffusion coefficients, the closure temperature Tc has been calculated. For typical grain size of 100 microns, Tc will be of 116° C and 297° C for He and Ne atoms, respectively. These results Show that He and Ne atoms are highly retained in the crystal lattice at surface temperature. The obtained diffusion coefficients confirm that He/Ne retentively power in hematite lattice is very important, allowing a large range of different geological applications such the measurement of hematite crystallization ages on Earth and Mars.
On anisotropy function in crystal growth simulations using Lattice Boltzmann equation
Younsi, Amina
2016-01-01
In this paper, we present the ability of the Lattice Boltzmann (LB) equation, usually applied to simulate fluid flows, to simulate various shapes of crystals. Crystal growth is modeled with a phase-field model for a pure substance, numerically solved with a LB method in 2D and 3D. This study focuses on the anisotropy function that is responsible for the anisotropic surface tension between the solid phase and the liquid phase. The anisotropy function involves the unit normal vectors of the interface, defined by gradients of phase-field. Those gradients have to be consistent with the underlying lattice of the LB method in order to avoid unwanted effects of numerical anisotropy. Isotropy of the solution is obtained when the directional derivatives method, specific for each lattice, is applied for computing the gradient terms. With the central finite differences method, the phase-field does not match with its rotation and the solution is not any more isotropic. Next, the method is applied to simulate simultaneous...
EAM Analysis of the Lattice Parameter Effect in Order-Disorder Transformation
Institute of Scientific and Technical Information of China (English)
Timothée Nsongoa; Guoliang CHEN; Xiaodong NI
2001-01-01
The embedded atom method was used to theoretically analyze the effect of the lattice parameter variation on the order-disorder transformation in binary alloys. The simple model was considered in which the configuration energy E as function of the lattice parameter a and the long-range order parameter σ was given by Taylor expansion at σ=0. The following results were found for AB alloy, at T=0 K, the stable state exists in the completely ordered phase which was also found in the case of A3B or AB3 compounds .The order-disorder was found to be a secondorder transition. Only one kind of order-disorder was found for AB alloy. Three groups of order-disorder transformation can be observed for the A3B or AB3 compound. For the group Ⅰ when the temperature is below the critical temperature, the order-disorder is a first order transformation. For the group Ⅱ, the order-disorder transformation is a first order transition.For the group Ⅲ, the order-disorder transformation is found to be a second order transition.The lattice parameter variations have a significant effect on E2 coefficient, which is related to the ordering energy. These results are in a good agreement with those obtained by using EAM (embedded atom method) and CVM (cluster variation method) calculations.
Optical induction of Bessel-like lattices in methyl-red doped liquid crystal cells
Mantashyan, Paytsar; Drampyan, Rafael; Beeckman, Jeroen; Willekens, Oliver; Neyts, Kristiaan
2015-03-01
The optical induction of annular photonic lattices by a traveling Bessel beam has been investigated in Methyl-red (MR) doped nematic liquid crystal (LC). Non-diffracting Bessel beams were formed by an axicon. The induced Bessel-like lattice had a ~15 μm period in the radial direction. The lattice was tested by measuring the forward diffracted power of the recording Bessel beam. The dependency on the angle between the polarization of the laser beam and the director of the LC and on the axial position of the LC cell had been investigated. A diffraction efficiency of 14% had been obtained. Investigations have been performed for different MR dye doping concentrations. An erasure time of the lattice of 60 s has been determined by a 532 nm probe Gaussian beam of 2 mW in a LC cell with MR dye concentration of 1.15 wt%. The induced periodically varying refractive index in the LC medium is analogous to microstructured fibers and allows the study of light localization and soliton behavior in highly nonlinear waveguide arrays.
Identification Trial of Crystallization Parameters of Modified Chromium Cast Iron
Directory of Open Access Journals (Sweden)
A. Studnicki
2007-07-01
Full Text Available In the paper results of researches of abrasion-resisting chromium cast iron inoculated with boron carbide B4C primary crystallization are presented. The main aim of work was make an attempt to identification of crystallization parameters that changed in reason of inoculation. Essential primary crystallization parameters, with the help of which, will be possible to evaluate the inoculation capacity were searched. It was found that in the result of inoculant actions characteristic temperatures were changed and time of primary crystallization was decreased. For tests the new broadened Derivative Thermal Analysis method, in which three samples with different solidification module were applied, was used. Thanks to this inoculation capacity in casts with significant diversified self-cooling ranges was possible to observe.
INFLUENCE OF PARAMETERS OF CRYSTALLIZATION ON MODIFYING OF AN ALLOY
Directory of Open Access Journals (Sweden)
V. Yu. Stetsenko
2015-01-01
Full Text Available It is shown that extent of modifying of an alloy is proportional to overcooling at its hardening, viscosity of fusion and interphase superficial energy of crystals of the leading phase. The key technological parameters of modifying of an alloy are the speed of its hardening, viscosity of fusion and extent of refinement from surface-active elements. Their adsorption on crystals of the leading phase interferes with modifying of an alloy.
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.)
2D photonic crystals on the Archimedean lattices (tribute to Johannes Kepler (1571 1630))
Gajić, R.; class="cross-out">D. Jovanović,
2008-03-01
Results of our research on 2D Archemedean lattice photonic crystals are presented. This involves the calculations of the band structures, band-gap maps, equifrequency contours and FDTD simulations of electromagnetic propagation through the structures as well as an experimental verification of negative refraction at microwaves. The band-gap dependence on dielectric contrast is established both for dielectric rods in air and air-holes in dielectric materials. A special emphasis is placed on possibilities of negative refraction and left-handedness in these structures. Together with the familiar Archimedean lattices like square, triangular, honeycomb and Kagome' ones, we consider also, the less known, (3 2, 4, 3, 4) (ladybug) and (3, 4, 6, 4) (honeycomb-ring) structures.
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.
Effect of lattice disorder on the thermal conductivity of ZnBeSe, ZnMgSe and ZnBeMgSe crystals
Energy Technology Data Exchange (ETDEWEB)
Strzałkowski, K., E-mail: skaroll@fizyka.umk.pl
2015-08-01
Zn{sub 1−x−y}Be{sub x}Mg{sub 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{sub 1−x−y}Be{sub x}Mg{sub 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.
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.
Influence of composition on microstructural parameters of single crystal nickel-base superalloys
Energy Technology Data Exchange (ETDEWEB)
MacKay, R.A., E-mail: Rebecca.A.MacKay@nasa.gov [NASA Glenn Research Center, 21000 Brookpark Rd., Cleveland, Ohio 44135 (United States); Gabb, T.P. [NASA Glenn Research Center, 21000 Brookpark Rd., Cleveland, Ohio 44135 (United States); Garg, A. [NASA Glenn Research Center, 21000 Brookpark Rd., Cleveland, Ohio 44135 (United States); University of Toledo, 2801 W. Bancroft, Toledo, Ohio 43606 (United States); Rogers, R.B.; Nathal, M.V. [NASA Glenn Research Center, 21000 Brookpark Rd., Cleveland, Ohio 44135 (United States)
2012-08-15
Fourteen nickel-base superalloy single crystals containing a range of chromium (Cr), cobalt (Co), molybdenum (Mo), and rhenium (Re) levels, and fixed amounts of aluminum (Al) and tantalum (Ta), were examined to determine the effect of bulk composition on basic microstructural parameters, including {gamma} Prime solvus, {gamma} Prime volume fraction, topologically close-packed (TCP) phases, {gamma} and {gamma} Prime phase chemistries, and {gamma}-{gamma} Prime lattice mismatch. Regression models describing the influence of bulk alloy composition on each of the microstructural parameters were developed and compared to predictions by a commercially-available software tool that used computational thermodynamics. Co produced the largest change in {gamma} Prime solvus over the wide compositional range explored and Mo produced the biggest effect on the {gamma} lattice parameter over its range, although Re had a very potent influence on all microstructural parameters investigated. Changing the Cr, Co, Mo, and Re contents in the bulk alloy had an impact on their concentrations in the {gamma} matrix and to a smaller extent in the {gamma} Prime phase. The software tool under-predicted {gamma} Prime solvus temperatures and {gamma} Prime volume fractions, and over-predicted TCP phase volume fractions at 982 Degree-Sign C. However, the statistical regression models provided excellent estimations of the microstructural parameters and demonstrated the usefulness of such formulas. - Highlights: Black-Right-Pointing-Pointer Effects of Cr, Co, Mo, and Re on microstructure in new low density superalloys Black-Right-Pointing-Pointer Co produced a large change in {gamma} Prime solvus; Mo had a large effect on lattice mismatch. Black-Right-Pointing-Pointer Re exhibited very potent influence on all microstructural parameters was investigated. Black-Right-Pointing-Pointer {gamma} and {gamma} Prime phase chemistries both varied with temperature and alloy composition. Black
QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals
Toropova, A. P.; Toropov, A. A.; Maksudov, S. Kh.
2006-09-01
Models of the crystal lattice of minerals of general formula of A mC n: m, n = 1,2: A = Li, K, Na, Mg, Ca, Mn, Cu, Zn, Sr, Cd, Ba, Hg, Pb, Cs, and Rb ; C = Be, O, F, S, Cl, Br, and I; as a mathematical function of their structure have been constructed. Two elucidations of molecular structure have been used: molecular graph (vertexes are atoms, i.e., Li, Na, K, etc.) and graph of atomic orbitals, GAO (vertexes are atomic orbitals, i.e., 1s 2, 2p 5, 3d 10, etc). Statistical characteristics of the GAO-based models are better.
Energy Technology Data Exchange (ETDEWEB)
Koneva, N. A., E-mail: koneva@tsuab.ru; Kozlov, E. V. [Tomsk State University of Architecture and Building, 634003, Tomsk, Solyanaya Sq., 2 (Russian Federation)
2016-01-15
Generalization of the results of electron microscopy investigations of the crystal lattice bending-torsion (χ) and the internal stresses (IS) was conducted. The deformed polycrystalline alloys and steels were investigated. The sources of χ and IS origin were established. The regularities of their change with the distance from the sources and the evolution with deformation were revealed. The contribution of IS into the deformation resistance was determined. The nature of formation of two sequences of dislocation substructure transformations during deformation of alloys was established.
[Lattice vibration of Sr3TaGa3Si2O14 single crystal].
Yang, Hong; Lu, Gui-Wu; Yu, Ying-Hui; Li, Ying-Feng; Wang, Zeng-Mei
2008-03-01
Based on the space group theory, the normal vibration modes of Sr3 TaGa3Si2O14 (STGS) single crystal were predicted, and the Raman scattering intensities of non-polar and polar modes were calculated. The Raman spectrum of STGS crystal was measured, and lattice vibration modes of STGS crystal were assigned. For symmetry species A1, six typical Raman-active optical modes have been recorded at 126, 245, 557, 604, 896 and 991 cm(-1), respectively. It is easy to assign the mode of 126 cm(-1) as the relative translation between SiO4, Sr and the TaO6. The mode 245 cm(-1) corresponds to the twisting vibration of SiO4 correlating with the Sr-TaO6-Sr stretching vibration. The mode 557 cm(-1) was assigned as the O-Ta-O stretching vibration, while the mode 604 cm(-1) as the O-Ga-O stretching vibration. The band at 896 cm(-1) in the Raman spectrum was assigned to be the O-Si-O stretching vibration of the two SiO4 tetrahedra in the primitive cell of STGS single crystal. Meanwhile, the band at 991 cm(-1) in the Raman spectrum was assigned to be the Si-O stretching vibration of the two SiO4 tetrahedra in the primitive cell of STGS single crystal. The layer structure of STGS crystal was identified by both theory study and Raman spectroscopy experiment results. The small anisotropy and piezoelectric modulus of STGS crystal were ascribed to the weak distortion of decahedral unit.
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 .
Crystal field-phonon coupling in the Kondo lattice CeCu2
Witte, U.; Kramp, S.; Braden, M.; Svoboda, P.; Loewenhaupt, M.
CeCu2 is a Kondo lattice and shows antiferromagnetic order below 3.5K. In earlier neutron-scattering experiments on a polycrystalline sample an anomaly in the inelastic neutron spectra at about 14 meV and at temperatures between 100 and 150K was observed. This has led to the assumption of a coupling between a crystal field transition between two excited levels and phonons. Inelastic neutron measurements on a single crystal confirm this assumption. We find an unusual strong energy shift (up to 15%) of certain phonons with increasing temperature, depending on their symmetry. At the same time the magnetic response is strongly broadened due to the coupling to the phonons.
Crystal field-phonon coupling in the Kondo lattice CeCu{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Witte, U. [TU Dresden, Institut fuer Angewandte Physik (IAPD), 01062 Dresden (Germany); HMI Berlin, Glienicker Str. 100, 14109 Berlin (Germany); Kramp, S. [HMI Berlin, Glienicker Str. 100, 14109 Berlin (Germany); Braden, M. [LLB Saclay, 91191 Gif-Sur-Yvette Cedex (France); Svoboda, P. [Charles University, 12116 Praha (Czech Republic); Loewenhaupt, M. [TU Dresden, Institut fuer Angewandte Physik (IAPD), 01062 Dresden (Germany)
2002-07-01
CeCu{sub 2} is a Kondo lattice and shows antiferromagnetic order below 3.5 K. In earlier neutron-scattering experiments on a polycrystalline sample an anomaly in the inelastic neutron spectra at about 14 meV and at temperatures between 100 and 150 K was observed. This has led to the assumption of a coupling between a crystal field transition between two excited levels and phonons. Inelastic neutron measurements on a single crystal confirm this assumption. We find an unusual strong energy shift (up to 15%) of certain phonons with increasing temperature, depending on their symmetry. At the same time the magnetic response is strongly broadened due to the coupling to the phonons. (orig.)
Measurement of the \\{220\\} lattice-plane spacing of a $^{28}$Si crystal
Massa, Enrico; Kuetgens, Ulrich; Ferroglio, Luca
2010-01-01
The spacing of the \\{220\\} lattice planes of a $^{28}$Si crystal was measured by combined x-ray and optical interferometry to a $3.5\\times 10^{-9}$ relative accuracy. The result is $d_{220}=(192014712.67 \\pm 0.67)$ am, at 20.0 $^\\circ$C and 0 Pa. This value is greater by $(1.9464 \\pm 0.0067)\\times 10^{-9} d_{220}$ than the spacing in natural Si, a difference which confirms quantum mechanics calculations. Subsequently, this crystal has been used to determine the Avogadro constant by counting the Si atoms, a key step towards a realization of the mass unit based on a conventional value of the Planck or the Avogadro constants.
De Soto, F
2006-01-01
The numerical solutions of the non-relativistic Yukawa model on a 3-dimensional size lattice with periodic boundary conditions are obtained. The possibility to extract the corresponding -- infinite space -- low energy parameters and bound state binding energies from eigensates computed at finite lattice size is discussed.
Multi-parameter building thermal analysis using the lattice method for global optimisation
Energy Technology Data Exchange (ETDEWEB)
Saporito, A. [Fire and Environmental Modelling Centre, Building Research Establishment, Watford (United Kingdom); Day, A.R.; Karayiannis, T.G. [School of Engineering Systems and Design, South Bank University, London (United Kingdom); Parand, F. [Centre for Construction IT, Building Research Establishment, Watford (United Kingdom)
2000-07-01
The energy performance in buildings is a complex function of the building form and structure, heating system, occupancy pattern, operating schedules, and external climatic conditions. Computer simulations can help understand the dynamic interactions of these parameters. However, to carry out a multi-parameter analysis for the optimisation of the building energy performance, it is necessary to reduce the large number of tests resulting from all possible parameter combinations. In this paper, the lattice method for global optimisation (LMGO) for reducing the number of tests was used. A multi-parameter study was performed to investigate the heating energy use in office buildings using the thermal simulation code APACHE (IES-FACET). From the results of the sensitivity analysis it was possible to estimate the relative importance of various energy saving features. (author)
Application of coupled map lattice with parameter q in image encryption
Hao, Zhang; Xing-yuan, Wang; Si-wei, Wang; Kang, Guo; Xiao-hui, Lin
2017-01-01
In this paper, a novel coupled map lattice (CML) with parameter q is applied to image encryption to get higher security. The CML with parameter q is provided with Euler method and Adams-Bashforth-Moulton predictor-corrector method. In the new CML, dynamical properties are improved because the coupled strength can decrease the periodic dynamical behaviors which are caused by finite-precision. What's more, the CML changes system parameters from one-dimensional to two-dimensional. Two-dimensional parameters and coupling strengths provide researchers a possibility to improve the performance in image encryption. Finally, from numerical simulation results, it can be found that the CML improves the effectiveness and security.
Coherent lattice dynamics in opaque crystals: Testing the adequacy of two-tensor model
Misochko, O. V.; Lebedev, M. V.
2016-11-01
We report the ultrafast pump-probe study of B i2T e3 , Sb, Bi, and Te aimed to check the two-tensor model predictions for the creation of lattice coherence. The dependence of coherent ultrafast response on phonon frequency was measured for topological insulator B i2T e3 , the spectrum of which possesses two fully symmetric phonons. The effect of the pump pulse duration and power on the magnitude of coherent amplitude was evaluated in the model opaque crystals, such as two semimetals, bismuth and antimony, and semiconducting tellurium. In our analysis of the pump-probe data, we separated the transient total reflectivity into the sum of two contributions: one due to the photogenerated carriers and the second due to the coherent phonons. All fully symmetric phonons exhibit a cosinelike dependence and grow linearly with increasing average pump power provided the pulse duration remains unchanged. Varying the pump pulse duration, we observed a monotonic decrease of coherent amplitude for longer pulses, whereas the electronic contribution was almost unchanged. This lack of the correlation between the carriers and the coherent amplitude was further supported by coherent control experiments on Te. Based on the comparison of theoretical predictions with experimental observations, we conjecture that the lattice coherence creation in opaque crystals can be linked to a Raman-like process.
Nucleation in a Potts lattice gas model of crystallization from solution
Duff, Nathan; Peters, Baron
2009-11-01
Nucleation from solution is important in many pharmaceutical crystallization, biomineralization, material synthesis, and self-assembly processes. Simulation methodology has progressed rapidly for studies of nucleation in pure component and implicit solvent systems; however little progress has been made in the simulation of explicit solvent systems. The impasse stems from the inability of rare events simulation methodology to be combined with simulation techniques which maintain a constant chemical potential driving force (supersaturation) for nucleation. We present a Potts lattice gas (PLG) to aid in the development of new simulation strategies for nucleation from solution. The PLG captures common crystallization phase diagram features such as a eutectic point and solute/solvent melting points. Simulations of the PLG below the bulk solute melting temperature reveal a competition between amorphous and crystalline nuclei. As the temperature is increased toward the bulk melting temperature, the nucleation pathway changes from a one step crystalline nucleation pathway to a two step pathway, where an amorphous nucleus forms and then crystallizes. We explain these results in terms of classical nucleation theory with different size-dependant chemical potentials for the amorphous and crystalline nucleation pathways. The two step pathway may be particularly important when crystallization is favored only at postcritical sizes.
Nucleation in a Potts lattice gas model of crystallization from solution.
Duff, Nathan; Peters, Baron
2009-11-14
Nucleation from solution is important in many pharmaceutical crystallization, biomineralization, material synthesis, and self-assembly processes. Simulation methodology has progressed rapidly for studies of nucleation in pure component and implicit solvent systems; however little progress has been made in the simulation of explicit solvent systems. The impasse stems from the inability of rare events simulation methodology to be combined with simulation techniques which maintain a constant chemical potential driving force (supersaturation) for nucleation. We present a Potts lattice gas (PLG) to aid in the development of new simulation strategies for nucleation from solution. The PLG captures common crystallization phase diagram features such as a eutectic point and solute/solvent melting points. Simulations of the PLG below the bulk solute melting temperature reveal a competition between amorphous and crystalline nuclei. As the temperature is increased toward the bulk melting temperature, the nucleation pathway changes from a one step crystalline nucleation pathway to a two step pathway, where an amorphous nucleus forms and then crystallizes. We explain these results in terms of classical nucleation theory with different size-dependant chemical potentials for the amorphous and crystalline nucleation pathways. The two step pathway may be particularly important when crystallization is favored only at postcritical sizes.
Optical Dispersion Parameters with Different Orientations for SrLaAlO4 Single Crystals
Institute of Scientific and Technical Information of China (English)
无
2003-01-01
The different optical dispersion parameters of SrLaAlO4 single crystals have been studied by the transmission andreflection measurements at normal incidence for the three orientations 001, 100 and 101 in the spectral range400 nm～2500 nm.The optical absorption data revealed the existance of allowed indirect and direct transition. Therefractive index has abnormal behaviour in the spectral region 400～900 nm, but has a normal one in the higherwavelength region. The optical dispersion parameters, the single oscillator energy Eo and the dispersion energy Edwere determined and indicated the ionic structure of the material. The high-frequency dielectric constant, the latticedielectric constant and the electronic polarizability were determined by the free carriers and the lattice vibrationmodes. The real dielectric constant e1, the dielectric loss tangent (tanδ), the volume (VELF) and the surface energyloss function (SELF) have also been discussed.
Kaya, Savaş; Kaya, Cemal
2015-09-08
This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ionic compounds. Here chemical hardness values of ionic compounds are calculated via our molecular hardness equation. The results obtained using the present method and comparisons made by considering experimental data and the results from other theoretical methods in the literature showed that the new method allows easy evaluation of lattice energies of inorganic ionic crystals without the need for ab initio calculations and complex calculations.
The Neutral kaon mixing parameter B(K) from unquenched mixed-action lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Christopher Aubin, Jack Laiho, Ruth S. Van de Water
2010-01-01
We calculate the neutral kaon mixing parameter B{sub K} in unquenched lattice QCD using asqtad-improved staggered sea quarks and domain-wall valence quarks. We use the '2+1' flavor gauge configurations generated by the MILC Collaboration, and simulate with multiple valence and sea quark masses at two lattice spacings of a {approx} 0.12 fm and a {approx} 0.09 fm. We match the lattice determination of B{sub K} to the continuum value using the nonperturbative method of Rome-Southampton, and extrapolate B{sub K} to the continuum and physical quark masses using mixed action chiral perturbation theory. The 'mixed-action' method enables us to control all sources of systematic uncertainty and therefore to precisely determine B{sub K}; we find a value of B{sub K}{sup {ovr MS},NDR} (2 GeV) = 0.527(6)(21), where the first error is statistical and the second is systematic.
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.)
Ejiri, Shinji; Yamada, Norikazu
2016-01-01
Aiming to understand the phase structure of lattice QCD at nonzero temperature and density, we study the phase transitions of QCD in an extended parameter space, where the number of flavor and quark masses are considered as parameters. Performing simulations of 2 flavor QCD and using the reweighting method, we investigate (2+Nf) flavor QCD at finite density, where two light flavors and Nf massive flavors exist. Calculating probability distribution functions, we determine the critical surface terminating first order phase transitions in the parameter space of the light quark mass, the heavy quark mass and the chemical potential. Through the study of the many flavor system, we discuss the phase structure of QCD at finite density.
Indian Academy of Sciences (India)
IBRAHIM N QADER; M S OMAR
2017-06-01
Lattice thermal conductivity (LTC) of Si bulk and nanowires (NWs) with diameter 22, 37, 50, 56, 98 and 115 nm was investigated in the temperature range 3–300 K using a modified Callaway model that contains both longitudinal and transverse modes. Using proper equations, mean bond length, lattice parameter, unit cell volume, mass density, melting temperature, longitudinal and transverse Debye temperature and group velocity for all transverse and longitudinal modes were calculated for each NW diameter mentioned. Surface roughness, Gruneisen parameter and impurity were used as adjustable parameters to fit theoretical results with experimental curves. In addition, values of electron concentration and dislocation density were determined. There are some phonon scattering mechanisms assumed, which are Umklapp and normal processes, imperfections, phonon confinement, NW boundaries, electrons scattering and dislocation. Dislocationdensity less than 10$^{14}$ m$^{−2}$ for NWs and 10$^{12}$ m$^{−2}$ for bulk has no effect on LTC. Also, electron concentration less than 10$^{22}$ m$^{−3}$ for NWs and 10$^{16}$ m$^{−3}$ for the bulk has no effect. On increasing dislocation density and electron concentration, LTC comparably decreases.
Thermal expansion of lattice parameter of (powder) silicon up to 1473 K
Institute of Scientific and Technical Information of China (English)
XING Xianran; CHEN Jun; DENG Jinxia; LIU Guirong
2004-01-01
The XRPD (X-ray powder diffractometry) patterns of silicon powder with a unit cell structure of diamond were determined from 298 to 1473 K. Lattice parameters of Si linearly increase with temperature. The thermal shifts of the positions of all reflection peaks are linearly correlated with the temperature. The coefficients of the intrinsic linear thermal expansion and volumetric thermal expansion were determined as 3.87×10-6/K and 1.16 × 10-5/K respectively. It indicates that Si is still a suitable standard in the XRPD method at high temperatures.
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
Absolute band gaps of a two-dimensional triangular-lattice photonic crystal are calculated with the finite-difference time-domain method in this paper.Through calculating the photonic band structures of the triangular-lattice photonic crystal consisting of Ge rods immersed in air with different shapes,it is found that a large absolute band gap of 0.098 (2c/a) can be obtained for the structures with hollow triangular Ge rods immersed in air,corresponding to 19.8% of the middle frequency.The influence of the different factors on the width of the absolute band gaps is also discussed.
Sedao, Xxx; Maurice, Claire; Garrelie, Florence; Colombier, Jean-Philippe; Reynaud, Stéphanie; Quey, Romain; Pigeon, Florent
2014-04-01
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)
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.
Crystal Field Parameters and Phase Transitions in ErSb
DEFF Research Database (Denmark)
Shapiro, S. M.; Bak, P.
1975-01-01
The crystal field levels of the Er ion in a single crystal of ErSb have been measured by inelastic neutron scattering. The crystal field parameters obtained by a least squares fit to the spectra at several temperatures are: B4 = (0·473 ± 0·005) × 10−2°K and B6 = (0·59 ± 0·06) × 10−5°K, which differ...... considerably from the values o by interpolation from measurements on other compounds. In addition the temperature dependence of the magnetic scattering in the vicinity of the Néel temperature (TN = 3·55°K) clearly demonstrates that the transition is second order in contrast to the first order behavior...
Slow light engineering in polyatomic photonic crystal waveguides based on square lattice
Wang, Daobin; Zhang, Jie; Yuan, Lihua; Lei, Jingli; Chen, Sai; Han, Jiawei; Hou, Shanglin
2011-12-01
In this paper, the slow light properties of the polyatomic Photonic Crystal (PhC) which has multiple different air holes in each primitive cell are investigated. A slow light waveguide with "U-type" group index-frequency curve, which results in nearly constant group index over large bandwidth, is achieved using this new photonic crystal geometry based on the square lattice. Also, the radius and position of the innermost rows of small air holes have been modified to investigate the feasibility of controlling the dispersion relation by subtle structural modification. Numerical results demonstrate that decreasing the group velocity effectively and meanwhile maintaining a large Normalized Delay-Bandwidth Product ( NDBP) can be achieved by only modifying the radius of the innermost rows of small air holes. Shifting the innermost rows of small air holes toward the waveguide core is highly beneficial to enlarge the slow light bandwidth, but it contributes nothing to the promotion of NDBP. Our results provide important theoretical basis for the potential application offered by the polyatomic photonic crystal in future optical networks.
Staircase of crystal phases of hard-core bosons on the kagome lattice
Huerga, Daniel; Capponi, Sylvain; Dukelsky, Jorge; Ortiz, Gerardo
2016-10-01
We study the quantum phase diagram of a system of hard-core bosons on the kagome lattice with nearest-neighbor repulsive interactions, for arbitrary densities, by means of the hierarchical mean-field theory and exact diagonalization techniques. This system is isomorphic to the spin S =1 /2 XXZ model in presence of an external magnetic field, a paradigmatic example of frustrated quantum magnetism. In the nonfrustrated regime, we find two crystal phases at densities 1/3 and 2/3 that melt into a superfluid phase when increasing the hopping amplitude, in semiquantitative agreement with quantum Monte Carlo computations. In the frustrated regime and away from half-filling, we find a series of plateaux with densities commensurate with powers of 1/3. The broader density plateaux (at densities 1/3 and 2/3) are remnants of the classical degeneracy in the Ising limit. For densities near half-filling, this staircase of crystal phases melts into a superfluid, which displays finite chiral currents when computed with clusters having an odd number of sites. Both the staircase of crystal phases and the superfluid phase prevail in the noninteracting limit, suggesting that the lowest dispersionless single-particle band may be at the root of this phenomenon.
Yaqoob, Faisal; Huang, Mengbing
2016-09-01
Fundamental understanding of impurity diffusion in crystals remains a challenge due to lack of experimental capabilities for measuring the diffusion properties of atoms according to their substitutional and interstitial lattice locations. With examples of indium and silver in ZnO crystals, we demonstrate an ion beam based method to experimentally determine the energetics and entropy changes in diffusion of substitutional and interstitial impurity atoms. While the interstitial Ag diffuses much faster than the substitutional Ag, as normally expected, the interstitial In migrates slower than the substitutional In, which is attributed to a large negative entropy change (˜-10 kB), possibly caused by the large atomic size of In. The activation energy and the diffusivity pre-exponential factor for the interstitial Ag are significantly enhanced, being more than a factor of two and ˜13 orders of magnitude, respectively, relative to the case for the interstitial In. This implies two different diffusion mechanisms between these two types of interstitial atoms in ZnO crystals: the direct interstitial diffusion mechanism for the interstitial In and the kick-out diffusion mechanism for the interstitial Ag. In addition, the activation energies and the diffusivity prefactors follow the Meyer-Neldel relationship with an excitation energy of ˜92 meV.
Superconductivity in LiOHFeS single crystals with a shrunk c-axis lattice constant
Lin, Hai; Kang, RuiZhe; Kong, Lu; Zhu, XiYu; Wen, Hai-Hu
2017-02-01
By using a hydrothermal ion-exchange method, we have successfully grown superconducting crystals of LiOHFeS with T c of about 2.8 K. Being different from the sister sample (Li1- x Fe x )OHFeSe, the energy dispersion spectrum analysis on LiOHFeS shows that the Fe/S ratio is very close to 1:1, suggesting an almost charge neutrality and less electron doping in the FeS planes of the system. Comparing with the non superconducting LiOHFeS crystal, each peak of the X-ray diffraction pattern of the superconducting crystal splits into two, and the diffraction peaks locating at lower reflection angles are consistent with that of non-superconducting ones. The rest set of diffraction peaks with higher reflection angles is corresponding to the superconducting phase, suggesting that the superconducting phase may has a shrunk c-axis lattice constant. Magnetization measurements indicate that the magnetic shielding due to superconductivity can be quite high under a weak magnetic field. The resistivity measurements under various magnetic fields show that the upper critical field is quite low, which is similar to the tetragonal FeS superconductor.
Yang, Yi; Cai, Canying; Lin, Jianguo; Gong, Lunjun; Yang, Qibin
2017-05-01
In this paper, we used Niggli reduced cell theory to determine lattice constants of a micro/nano crystal by using electron diffraction patterns. The Niggli reduced cell method enhanced the accuracy of lattice constant measurement obviously, because the lengths and the angles of lattice vectors of a primitive cell can be measured directly on the electron micrographs instead of a double tilt holder. With the aid of digitized algorithm and least square optimization by using three digitized micrographs, a valid reciprocal Niggli reduced cell number can be obtained. Thus a reciprocal and real Bravais lattices are acquired. The results of three examples, i.e., Mg4Zn7, an unknown phase (Precipitate phase in nickel-base superalloy) and Ba4Ti13O30 showed that the maximum errors are 1.6% for lengths and are 0.3% for angles.
Designing an ultra negative dispersion Photonic Crystal Fiber (PCFs) with square lattice geometry
Maji, Partha Sona
2015-01-01
In this article we have theoretically investigated the dispersion characteristics of dual-core PCF, based on square-lattice geometry by varying different parameters. The fiber exhibits a very large negative dispersion because of rapid slope change of the refractive indices at the coupling wavelength between the inner core and outer core. The dependence of different geometrical parameters namely hole-to-hole spacing (pitch) and different air-hole diameter (d) was investigated in detail. By proper adjustment of the available parameters, a high negative dispersion value of -47,500 ps/nm/km has been achieved around the wavelength of 1550nm. Our proposed fiber will be an excellent device for dispersion compensation in long-haul data transmission as being thousand times more than the available DCFs.
Spin-3/2 Ising model AFM/AFM two-layer lattice with crystal field
Institute of Scientific and Technical Information of China (English)
Erhan Albayrak; Ali Yigit
2009-01-01
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 the 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 is also found that the system exhibits double-critical end points and isolated points. The model aiso presents two Néel temperatures, T_N, and the existence of which leads to the reentrant behaviour.
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.
Energy Technology Data Exchange (ETDEWEB)
Yang Xuefeng; Cui Jian; Zhang Yuan [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024 (China); Liu Yue [School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China)
2012-07-15
The dispersion relations of the externally and thermally (naturally) excited dust lattice modes (both longitudinal and transverse) in two-dimensional Debye-Yukawa complex plasma crystals are investigated. The dispersion relations are calculated numerically by taking the neutral gas damping effects into account and the numerical results are in agreement with the experimental data given by Nunomura et al.[Phys. Rev. E 65, 066402 (2002)]. It is found that for the mode excited by an external disturbance with a real frequency, the dispersion properties are changed at a critical frequency near where the group velocity of the mode goes to zero. Therefore, the high frequency branch with negative dispersion cannot be reached. In contrast, for the thermally excited mode, the dispersion curve can extend all the way to the negative dispersion region, while a 'cut-off' wave number exists at the long wavelength end of the dispersion in the transverse mode.
Local atomic arrangements and lattice distortions in layered Ge-Sb-Te crystal structures
Lotnyk, Andriy; Ross, Ulrich; Bernütz, Sabine; Thelander, Erik; Rauschenbach, Bernd
2016-05-01
Insights into the local atomic arrangements of layered Ge-Sb-Te compounds are of particular importance from a fundamental point of view and for data storage applications. In this view, a detailed knowledge of the atomic structure in such alloys is central to understanding the functional properties both in the more commonly utilized amorphous-crystalline transition and in recently proposed interfacial phase change memory based on the transition between two crystalline structures. Aberration-corrected scanning transmission electron microscopy allows direct imaging of local arrangement in the crystalline lattice with atomic resolution. However, due to the non-trivial influence of thermal diffuse scattering on the high-angle scattering signal, a detailed examination of the image contrast requires comparison with theoretical image simulations. This work reveals the local atomic structure of trigonal Ge-Sb-Te thin films by using a combination of direct imaging of the atomic columns and theoretical image simulation approaches. The results show that the thin films are prone to the formation of stacking disorder with individual building blocks of the Ge2Sb2Te5, Ge1Sb2Te4 and Ge3Sb2Te6 crystal structures intercalated within randomly oriented grains. The comparison with image simulations based on various theoretical models reveals intermixed cation layers with pronounced local lattice distortions, exceeding those reported in literature.
Effects of nanoscale size dependent parameters on lattice thermal conductivity in Si nanowire
Indian Academy of Sciences (India)
M S Omar; H T Taha
2010-04-01
The effects of nanoscale size dependent parameters on lattice thermal conductivity are calculated using the Debye–Callaway model including transverse and longitudinal modes explicitly for Si nanowire with diameters of 115, 56, 37 and 22 nm. A direct method is used to calculate the group velocity for different size nanowire from their related calculated melting point. For all diameters considered, the effects of surface roughness, defects and transverse and longitudinal Gruneisen parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the reported experimental curve. The obtained ﬁtting value for mean Gruneisen parameter has a systematic dependence on all Si nanowire diameters changing from 0·791 for 115 nm diameter to 1·515 for the 22 nm nanowire diameter. The dependence also gave a suggested surface thickness of about 5–6 nm. The other two parameters were found to have partially systematic dependence for diameters 115, 56, and 37 nm for defects and 56, 37 and 22 nm for the roughness. When the diameters go down from 115 to 22 nm, the concentration of dislocation increased from 1·16 × 1019cm-3 to 5·20 × 1019cm-3 while the surface roughness found to increase from 0·475 to 0·130 and the rms height deviation from the surface changes by about 1·66 in this range of diameter. The diameter dependence also indicates a strong control of surface effect in surface to bulk ratio for the 22 nm wire diameter.
Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice
Energy Technology Data Exchange (ETDEWEB)
Zhukova, Elena S., E-mail: zhukovaelenka@gmail.com; Gorshunov, Boris P. [Moscow Institute of Physics and Technology, 9 Institutskiy per., 141700 Dolgoprudny, Moscow Region (Russian Federation); 1. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany); A.M. Prokhorov General Physics Institute, Russian Academy of Sciences, Vavilova Street 38, 119991 Moscow (Russian Federation); Torgashev, Victor I. [Faculty of Physics, Southern Federal University, 5 Zorge St., 344090 Rostov-on-Don (Russian Federation); Lebedev, Vladimir V. [Moscow Institute of Physics and Technology, 9 Institutskiy per., 141700 Dolgoprudny, Moscow Region (Russian Federation); Landau Institute for Theoretical Physics, Russian Academy of Sciences, Akademika Semenova av., 1-A, 142432 Chernogolovka, Moscow Region (Russian Federation); Shakurov, Gil' man S. [Kazan Physical-Technical Institute, Russian Academy of Sciences, 10/7 Sibirsky Trakt, 420029 Kazan (Russian Federation); Kremer, Reinhard K. [Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Pestrjakov, Efim V. [Institute of Laser Physics, Russian Academy of Sciences, 13/3 Ac. Lavrentyev' s Prosp., 630090 Novosibirsk (Russian Federation); Thomas, Victor G.; Fursenko, Dimitry A. [Institute of Geology and Mineralogy, Russian Academy of Sciences, 3 Ac. Koptyug' s Prosp., 630090 Novosibirsk (Russian Federation); Prokhorov, Anatoly S. [Moscow Institute of Physics and Technology, 9 Institutskiy per., 141700 Dolgoprudny, Moscow Region (Russian Federation); A.M. Prokhorov General Physics Institute, Russian Academy of Sciences, Vavilova Street 38, 119991 Moscow (Russian Federation); Dressel, Martin [1. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany)
2014-06-14
Low-energy excitations of a single water molecule are studied when confined within a nano-size cavity formed by the ionic crystal lattice. Optical spectra are measured of manganese doped beryl single crystal Mn:Be{sub 3}Al{sub 2}Si{sub 6}O{sub 18}, that contains water molecules individually isolated in 0.51 nm diameter voids within the crystal lattice. Two types of orientation are distinguished: water-I molecules have their dipole moments aligned perpendicular to the c axis and dipole moments of water-II molecules are parallel to the c-axis. The optical conductivity σ(ν) and permittivity ε{sup ′}(ν) spectra are recorded in terahertz and infrared ranges, at frequencies from several wavenumbers up to ν = 7000 cm{sup −1}, at temperatures 5–300 K and for two polarizations, when the electric vector E of the radiation is parallel and perpendicular to the c-axis. Comparative experiments on as-grown and on dehydrated samples allow to identify the spectra of σ(ν) and ε{sup ′}(ν) caused exclusively by water molecules. In the infrared range, well-known internal modes ν{sub 1}, ν{sub 2}, and ν{sub 3} of the H{sub 2}O molecule are observed for both polarizations, indicating the presence of water-I and water-II molecules in the crystal. Spectra recorded below 1000 cm{sup −1} reveal a rich set of highly anisotropic features in the low-energy response of H{sub 2}O molecule in a crystalline nano-cavity. While for E∥c only two absorption peaks are detected, at ∼90 cm{sup −1} and ∼160 cm{sup −1}, several absorption bands are discovered for E⊥c, each consisting of narrower resonances. The bands are assigned to librational (400–500 cm{sup −1}) and translational (150–200 cm{sup −1}) vibrations of water-I molecule that is weakly coupled to the nano-cavity “walls.” A model is presented that explains the “fine structure” of the bands by a splitting of the energy levels due to quantum tunneling between the minima in a six-well potential
Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice.
Zhukova, Elena S; Torgashev, Victor I; Gorshunov, Boris P; Lebedev, Vladimir V; Shakurov, Gil'man S; Kremer, Reinhard K; Pestrjakov, Efim V; Thomas, Victor G; Fursenko, Dimitry A; Prokhorov, Anatoly S; Dressel, Martin
2014-06-14
Low-energy excitations of a single water molecule are studied when confined within a nano-size cavity formed by the ionic crystal lattice. Optical spectra are measured of manganese doped beryl single crystal Mn:Be3Al2Si6O18, that contains water molecules individually isolated in 0.51 nm diameter voids within the crystal lattice. Two types of orientation are distinguished: water-I molecules have their dipole moments aligned perpendicular to the c axis and dipole moments of water-II molecules are parallel to the c-axis. The optical conductivity σ(ν) and permittivity ɛ'(ν) spectra are recorded in terahertz and infrared ranges, at frequencies from several wavenumbers up to ν = 7000 cm(-1), at temperatures 5-300 K and for two polarizations, when the electric vector E of the radiation is parallel and perpendicular to the c-axis. Comparative experiments on as-grown and on dehydrated samples allow to identify the spectra of σ(ν) and ɛ'(ν) caused exclusively by water molecules. In the infrared range, well-known internal modes ν1, ν2, and ν3 of the H2O molecule are observed for both polarizations, indicating the presence of water-I and water-II molecules in the crystal. Spectra recorded below 1000 cm(-1) reveal a rich set of highly anisotropic features in the low-energy response of H2O molecule in a crystalline nano-cavity. While for E∥c only two absorption peaks are detected, at ~90 cm(-1) and ~160 cm(-1), several absorption bands are discovered for E⊥c, each consisting of narrower resonances. The bands are assigned to librational (400-500 cm(-1)) and translational (150-200 cm(-1)) vibrations of water-I molecule that is weakly coupled to the nano-cavity "walls." A model is presented that explains the "fine structure" of the bands by a splitting of the energy levels due to quantum tunneling between the minima in a six-well potential relief felt by a molecule within the cavity.
Crystal imperfections and Mott parameters of sprayed nanostructure IrO{sub 2} thin films
Energy Technology Data Exchange (ETDEWEB)
Hassanien, A.S., E-mail: a.s.hassanien@gmail.com [Engineering Mathematics and Physics Department, Faculty of Engineering (Shoubra), Benha University (Egypt); Physics Department, Faculty of Science in Ad-Dawadmi, Shaqra University, 11911 (Saudi Arabia); Akl, Alaa A. [Physics Department, Faculty of Science in Ad-Dawadmi, Shaqra University, 11911 (Saudi Arabia)
2015-09-15
Nano-crystalline iridium oxide thin films were obtained by a spray pyrolysis technique onto preheated glass substrates. X-ray diffraction reveals that IrO{sub 2} thin films were polycrystalline in the rutile structure with primitive tetragonal lattice and its preferential orientation were along the 〈110〉 and 〈101〉 directions. X-ray diffraction line profile analysis (XRDLPA) was used to assign microstructure and crystal imperfections of IrO{sub 2} thin films. Some important parameters such as crystallite size, microstrain, average residual stress, number of crystallite/cm{sup 2} and dislocation density were studied. The effects of deposition temperatures and solution concentrations on the microstructural and crystal defects were discussed. All estimated values were found to be dependent upon the growth parameters. Mott parameters, trapping state energy and potential barrier were investigated and studied for a defined thin film sample. This sample was selected because it has the suitable conditions for electrochromic applications.
Spin liquid in a single crystal of the frustrated diamond lattice antiferromagnet CoAl2O4
DEFF Research Database (Denmark)
Zaharko, O.; Christensen, Niels Bech; Cervellino, A.
2011-01-01
We study the evidence for spin liquid in the frustrated diamond lattice antiferromagnet CoAl2O4 by means of single-crystal neutron scattering in zero and applied magnetic fields. The magnetically ordered phase appearing below T-N = 8 K remains nonconventional down to 1.5 K. The magnetic Bragg peaks...
Energy Technology Data Exchange (ETDEWEB)
Sanchez-Bajo, F. [Universidad de Extremadura, Departamento de Fisica Aplicada, Badajoz (Spain); Ortiz, A.L. [Universidad de Extremadura, Departamento de Ingenieria Mecanica, Energetica y de los Materiales, Badajoz (Spain); Cumbrera, F.L. [Universidad de Extremadura, Departamento de Fisica, Badajoz (Spain)
2009-01-15
An analytical model for the determination of crystallite size and crystal lattice microstrain distributions in nanocrystalline (nc) materials by X-ray diffractometry (XRD) is presented. It entails generalizing the variance method to establish analytically the connection between the variance coefficients of the physically broadened XRD peaks and the characteristic parameters of explicit distributions of crystallite sizes and crystal lattice microstrains, which results in a more detailed characterization of the nc-materials. The proposed model is generic in nature and has the potential to be used under the assumption of different mathematical functions for the two distributions, which suggests that it may have an important role to play in the characterization of nc-materials. Nevertheless, the specialization to the case of nc-materials with log-normal crystallite size distribution and three typical types of lattice microstrains is used as an illustration and to formulate explicit analytical expressions of interest. Finally, the usefulness of the proposed model is demonstrated on standard XRD profiles. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Zhang, Hai-Feng, E-mail: hanlor@163.com, E-mail: lsb@nuaa.edu.cn [Key Laboratory of Radar Imaging and Microwave Photonics (Nanjing Univ. Aeronaut. Astronaut.), Ministry of Education, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China); Nanjing Artillery Academy, Nanjing 211132 (China); Liu, Shao-Bin, E-mail: hanlor@163.com, E-mail: lsb@nuaa.edu.cn; Jiang, Yu-Chi [Key Laboratory of Radar Imaging and Microwave Photonics (Nanjing Univ. Aeronaut. Astronaut.), Ministry of Education, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China)
2014-09-15
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.
Zhang, Hai-Feng; Liu, Shao-Bin; Jiang, Yu-Chi
2014-09-01
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.
Institute of Scientific and Technical Information of China (English)
Panusit Sungsuk; Sasiporn Chayaporn; Sasithorn Sunphorka; Prapan Kuchonthara; Pornpote Piumsomboon; Benjapon Chalermsinsuwan
2016-01-01
The aim of this study is to determine the effect of the main chemical components of biomass:cel ulose, hemicel-lulose and lignin, on chemical kinetics of biomass pyrolysis. The experiments were designed based on a simplex-lattice mixture design. The pyrolysis was observed by using a thermogravimetric analyzer. The curves obtained from the employed analytical method fit the experimental data (R2 N 0.9). This indicated that this method has the potential to determine the kinetic parameters such as the activation energy (Ea), frequency factor (A) and re-action order (n) for each point of the experimental design. The results obtained from the simplex-lattice mixture design indicated that cellulose had a significant effect on Ea and A, and the interaction between cellulose and lignin had an important effect on the reaction order, n. The proposed models were then proved to be useful for predicting pyrolysis behavior in real biomass and so could be used as a simple approximation for predicting the overall trend of chemical reaction kinetics.
Indian Academy of Sciences (India)
Y J Jeon; M Jamil; Hyo-Dong Lee; J T Rhee
2008-09-01
This article reports a comparative study of the phase separation process in a polymer-dispersed liquid crystal, based on a Metropolis Monte Carlo simulation study of three lattice systems. We propose a model for the different processes occurring in the formation of polymer-dispersed liquid crystals (PDLCs). The mechanism of PDLC is studied as a function of quench temperature, concentration and degree of polymerization of liquid crystals and polymers. The obtained resultant phase diagrams of the three systems are approximated and compared with the Flory–Huggins theory, and show a good agreement. It has been observed in the simulation results that among all the three systems, the 40 × 40 × 40 lattice showed the most accurate, reliable and stable results.
Study on the oscillatory behaviour of the lattice parameter in ternary iron-nitrogen compounds
Energy Technology Data Exchange (ETDEWEB)
Gil Rebaza, A.V.; Desimoni, J. [Departamento de Fisica, Facultad de Ciencias Exactas, UNLP, CC No 67, 1900 La Plata (Argentina); Peltzer y Blanca, E.L., E-mail: eitelpyb@ing.unlp.edu.ar [Grupo de Estudio de Materiales y Dispositivos Electronicos (GEMyDE), Facultad de Ingenieria, UNLP, IFLYSIB-CONICET, CC No. 565, 1900 La Plata (Argentina)
2012-08-15
The structural properties of the XFe{sub 3}N (X=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) cubic ternary iron based nitrides as well as the preferential occupation site of X in the structure were studied using Full Potential Linearized Augmented Plane Wave method, within the Density Functional Theory formalism, Wien2k code, the exchange-correlation potential described with the Perdew-Burke-Ernzerhof expression, based in the Local Spin Density Approximation and Generalized Gradient Approximation. According the calculations, the Sc, Co, Ni, Cu and Zn, atoms preferred the corner sites of the cubes, while Ti, V, Cr and Mn occupy the centre of the faces of the equilibrium structures. The equilibrium structure lattice parameters have an oscillatory behaviour with the atomic number of X, with decreasing amplitude as the atomic number of X increases. This trend do not correlated with the atomic radii of X.
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...
Institute of Scientific and Technical Information of China (English)
XU You-Sheng; LIU Yang; HUANG Guo-Xiang
2004-01-01
@@ Digital images (DI) and lattice Boltzmann method (LBM) are used to characterize the threshold dynamic parameters of porous media. Two-dimensional representations of the porous structure are reconstructed from segmentation of digital images obtained from a series of tiny samples. The threshold pressure gradients and threshold Péclet numbers are researched on seven test samples by using LBM. Numerical results are in agreement with that obtained by integrating Darcy's law. The results also indicate that fluids can flow through porous media only if the fluid force is large enough to overcome threshold pressure gradient in porous media. One synthetic case is used to further illustrate the applicability of the proposed technique. In addition, the dynamical rules in our model are local, therefore it can be run on parallel computers with well computational efficiency.
Ohashi, Yuji; Kitahara, Masanori; Kudo, Tetsuo; Arakawa, Mototaka; Yokota, Yuui; Shoji, Yasuhiro; Yamaji, Akihiro; Kurosawa, Shunsuke; Kamada, Kei; Yoshikawa, Akira
2017-06-01
The relationship among lattice constant a, Al content, and acoustic properties were experimentally examined using a plate specimen perpendicular to Y-axis prepared from Ca3Ta(Ga0.75Al0.25)3Si2O14 [CTGAS(0.25)] single crystal grown by Czochralski method. As the acoustic properties, leaky surface acoustic wave (LSAW) velocities with different propagation directions, X- and Z-propagations, and longitudinal wave velocity propagating along Y-axis direction were measured by the line-focus-beam/plane-wave ultrasonic-material-characterization (LFB/PW-UMC) system. The measured results of LSAW velocity distributions revealed inhomogeneity in radial direction of the crystal ingot exhibiting lower velocity area at the center of the ingot. In addition, the distributions of lattice constant a and chemical composition (especially Al content) were measured along the radial direction. Abnormal changes suggesting existence of residual stresses concentrated on the central part of the crystal ingot other than the effect of chemical composition change were detected from the relationships among the measured parameters.
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.
Cai, Qi; Liu, Yongchang; Guo, Qianying; Ma, Zongqing; Li, Huijun
2016-10-01
Un-doped, metal-doped, and carbon-doped MgB2 samples were prepared by furnace cooling and quenching to investigate the second phase behavior and the resultant critical current density J c performance under different heat treatment processes, which is infrequently mentioned, and to explore the strain/lattice parameter dependence of the superconducting transition temperature. To release the residual stress, quenching induced second-phase segregation in these MgB2 samples shows a negative effect on the J c. Nevertheless, the dislocations and the lattice distortion assisted the enhancement of the high-field J c in the un-doped and metal-doped MgB2 samples, which indicated that quenching could be technically applied for the fabrication of metal-sheathed MgB2 wires and tapes to obtain excellent J c. After evaluating the micro strain and the lattice parameters’ (c and a for hexagonal lattice) variation, a dome was observed in the illustration of the strain/lattice parameter c/a dependence of T c, which differed from the reported linear relation in previous work. This suggests that the c/a ratio and the strain may be the predominant parameters for scaling of the superconducting dome width in the superconducting phase diagram of MgB2.
Maji, Partha Sona
2014-01-01
We have performed a numerical analysis of the structural dependence of the PCF parameters towards ultra-flat dispersion in the C-band of communication wavelength. The technique is based on regular square-lattice PCF with all the air-hole of same uniform diameter and the effective size of the air-holes are modified with a selective infiltration of the air-holes with liquids. The dependence of the PCF structural parameters namely air-hole diameter and hole-to-hole distance along with the infiltrating liquid has been investigated in details. It is shown that the infiltrating liquid has critical influence on both the slope and value of dispersion, while pitch only changes the dispersion value whereas air-hole diameter modifies the slope of the dispersion. Our numerical investigation establishes dispersion values as small as 0+-0.58ps/(nm-km) over a bandwidth of 622nm in the communication wavelength band (C-band). The proposed design study will be very helpful in high power applications like broadband smooth super...
A lattice-based Monte Carlo evaluation of Canada Deuterium Uranium-6 safety parameters
Energy Technology Data Exchange (ETDEWEB)
Kim, Yong Hee; Hartanto, Donny; Kim, Woo Song [Dept. of Nuclear and Quantum Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon (Korea, Republic of)
2016-06-15
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.
Vairavel, Mathayan; Sundaravel, Balakrishnan; Panigrahi, Binaykumar
2016-09-01
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 O18 ions with fluence of 5 × 1015 ions/cm2 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 O18 is analysed using the α-particles yield from O18(p,α)N15 nuclear reaction. The tilt angular scans of α-particle yield along and axial directions are performed at room temperature. Lattice location of O18 is found to be at tetrahedral interstitial site by comparing the experimental scan with simulated scans using FLUX7 software.
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.
Vortex lattice mobility and effective pinning potentials in the peak effect region in YBCO crystals
Indian Academy of Sciences (India)
G Pasquini; V Bekeris
2006-01-01
The peak effect (PE) in the critical current density in both low and high temperature superconductors has been the subject of a large amount of experimental and theoretical work in the last few/several years. In the case of YBCO, crucial discussions describing a dynamic or a static picture are not settled. In that region of field and temperature the mobility of the vortex lattice (VL) is found to be dependent on the dynamical history. Recently we reported evidence that the VL reorganizes and accesses to robust VL configurations (VLCs) with different effective pinning potential wells arising in response to different system histories. One of the keys to understand the nature of the PE is to investigate the VL behavior in the vicinity of the various VLCs in the region of the PE. The stability of these VLCs was investigated and it was found that they have distinct characteristic relaxation times, which may be related to elastic or plastic creep processes. In this paper we review some of these results and propose a scenario to describe the PE in YBCO crystals.
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.
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
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.
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.
Im, Song-Jin; Husakou, Anton; Herrmann, Joachim
2010-08-01
We study the delivery of few-cycle soliton-like pulses at 800 nm with gigawatt power or microjoule energy through a hollow-core kagome-lattice photonic crystal fiber over 1 m with preserved temporal and spectral shape. We show that with optimized pressure of the argon filling, 5 fs input pulses are compressed up to 2.5 fs after 20 cm and restore their shape after 1 m propagation.
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 per...
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.
Toporkov, M.; Demchenko, D. O.; Zolnai, Z.; Volk, J.; Avrutin, V.; Morkoç, H.; Özgür, Ü.
2016-03-01
BexMgyZn1-x-yO semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in BexMgyZn1-x-yO thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c lattice parameters for the quaternary alloys BexMgyZn1-x with x = 0-0.19 and y = 0-0.52 are within 1%-2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in BexMgyZn1-x-yO/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface.
Towards true 3-dimensional BCC colloidal crystals with controlled lattice orientation
Dziomkina, N.; Hempenius, Mark A.; Vancso, Gyula J.
2009-01-01
A fabrication method of colloidal crystals possessing the BCC crystal structure is described. BCC colloidal crystals with a thickness of up to seven colloidal layers were grown in the direction of the (100) crystal plane. Defect free colloidal crystals with a homogeneous surface coverage were
Crystal nucleation as the ordering of multiple order parameters
Russo, John; Tanaka, Hajime
2016-12-01
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition, the process occurs between phases of different symmetry, and it is thus inherently a multi-dimensional process, in which all symmetries are broken at the transition. In this Focus Article, we consider some recent studies which highlight the multi-dimensional nature of the nucleation process. Even for a single-component system, the formation of solid crystals from the metastable melt involves fluctuations of two (or more) order parameters, often associated with the decoupling of positional and orientational symmetry breaking. In other words, we need at least two order parameters to describe the free-energy of a system including its liquid and crystalline states. This decoupling occurs naturally for asymmetric particles or directional interactions, focusing here on the case of water, but we will show that it also affects spherically symmetric interacting particles, such as the hard-sphere system. We will show how the treatment of nucleation as a multi-dimensional process has shed new light on the process of polymorph selection, on the effect of external fields on the nucleation process and on glass-forming ability.
Ivanchin, Alexander
2010-01-01
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant contribution. As a result, the electrostatic energy of the ion lattice in the alkaline halide crystal produced by both positive and negative ions is in good agreement with experiment when the melting temperature and the shear modulus are calculated. For fcc and bcc metals the ion lattice electrostatic energy is not sufficient to obtain the observed values of these parameters. It is possible to resolve the contradiction if one assumes that the electron density is strongly localized and has a crystal structure described by the lattice delta - function. As a result, positive charges alternate with negative ones as in the alkaline halide crystal. Such delta-like localization of the electron density is known as a model of nearly free electrons.
Near-field imaging of a square-lattice metallic photonic-crystal slab at the second band
Institute of Scientific and Technical Information of China (English)
Feng Shuai; Feng Zhi-Fang; Ren Kun; Ren Cheng; Li Zhi-Yuan; Cheng Bing-Ying; Zhang Dao-Zhong
2006-01-01
Imaging properties of a two-dimensional photonic crystal slab lens are investigated through the finite-difference time-domain method. In this paper, we consider the photonic crystal slab consisting of a square lattice of square metallic rods immersed in a dielectric background. Through the analysis of the equifrequency-surface contours and the field patterns of a point source placed in the vicinity of the photonic crystal slab, we find that a good-quality image can form at the frequencies in the second TM-polarized photonic band. Comparing the images formed at different frequencies, we can clearly see that an excellent-quality image is formed by the mechanisms of simultaneous action of the self-collimation effect and the negative-refraction effect.
Shanthi, D.; Selvarajan, P.; Perumal, S.
2014-12-01
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.
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.
Liu, Rongqiang; Zhao, Haojiang; Zhang, Yingying; Guo, Honghwei; Deng, Zongquan
2015-12-01
The plane wave expansion (PWE) method is used to calculate the band gaps of two-dimensional (2D) phononic crystals (PCs) with a hybrid square-like (HSL) lattice. Band structures of both XY-mode and Z-mode are calculated. Numerical results show that the band gaps between any two bands could be maximized by altering the radius ratio of the inclusions at different positions. By comparing with square lattice and bathroom lattice, the HSL lattice is more efficient in creating larger gaps.
Mente, Carsten; Prade, Ina; Brusch, Lutz; Breier, Georg; Deutsch, Andreas
2011-07-01
Lattice-gas cellular automata (LGCAs) can serve as stochastic mathematical models for collective behavior (e.g. pattern formation) emerging in populations of interacting cells. In this paper, a two-phase optimization algorithm for global parameter estimation in LGCA models is presented. In the first phase, local minima are identified through gradient-based optimization. Algorithmic differentiation is adopted to calculate the necessary gradient information. In the second phase, for global optimization of the parameter set, a multi-level single-linkage method is used. As an example, the parameter estimation algorithm is applied to a LGCA model for early in vitro angiogenic pattern formation.
Stanislavchuk, T. N.; Litvinchuk, A. P.; Hu, Rongwei; Jeon, Young Hun; Ji, Sung Dae; Cheong, S.-W.; Sirenko, A. A.
2015-10-01
Optical properties and lattice dynamics of hexagonal 2 H -BaMn O3 single crystals are studied experimentally in a wide temperature range by means of rotating analyzer ellipsometry and Raman scattering. The magnitude of the direct electronic band gap is found to be Eg=3.2 eV . At room temperature the far-infrared (IR) ellipsometry spectra reveal six IR-active phonons; two of them are polarized along the c axis and four are polarized within the a-b plane. Seven phonon modes are identified in the Raman scattering experiments. Group theoretical mode analysis and complementary density functional theory lattice dynamics calculations are consistent with the 2 H -BaMn O3 structure belonging to the polar P 63m c space group at room temperature. All observed vibrational modes are assigned to specific eigenmodes of the lattice. The neutron diffraction measurements reveal a structural phase transition upon cooling below TC=130 ±5 K , which is accompanied by a lattice symmetry change from P 63m c to P 63c m . Simultaneously, at temperatures below TC several additional IR- and Raman-active modes are detected in experimental spectra. This confirms the occurrence of a structural transition, which is possibly associated with the appearance of electrical polarization along the c axis and a previously known tripling of the primitive cell volume at low temperatures.
Van Enter, A C D
2003-01-01
We consider various sufficiently nonlinear sigma models for nematic ordering of RP^{N-1} type and of lattice gauge type with continous symmetries. We rigorously show that they exhibit a first-order transition in the temperature. The result holds in dimension 2 or more for the RP{N-1} models and in dimension 3 or more for the lattice gauge models. In the two-dimensional case our results clarify and solve a recent controversy about the possibilty of such transitions. For lattice gauge models our methods provide the first prof of a first-order transition in a model with a continous gauge symmetry.
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.
Reinke, Charles M.; Su, Mehmet F.; Davis, Bruce L.; Kim, Bongsang; Hussein, Mahmoud I.; Leseman, Zayd C.; Olsson-III, Roy H.; El-Kady, Ihab
2011-12-01
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.
Hoffmann, Stanislaw K.; Lijewski, Stefan
2015-03-01
Electron spin-lattice relaxation rate is determined by electron spin echo method in temperature range 4-60 K. The Raman relaxation processes dominate and its theory is outlined in a form suitable for calculations of relaxation rate using real phonon spectrum. A few approximations have been considered: when phonon spectrum and Debye temperature are not available; when Debye temperature is available but phonon spectrum is not; and when spin-phonon coupling is known. All these approximations use the Debye model of phonons and give a non-satisfactory description the temperature dependence of the relaxation rate. A perfect description of experimental results is obtained when real phonon spectrum is considered. The value of the spin-phonon coupling parameter was determined as G = = 1362cm-1 . This value is discussed by a comparison with G-values published for various ions and crystals.
Institute of Scientific and Technical Information of China (English)
Yang Zi-Yuan
2011-01-01
The quantitative relationship between the spin Hamiltonian parameters (D,g1l,Og) and the crystal structure parameters for the Cr3+-VZ,,tetragonal defect centre in a Cr3+:KZnF3 crystal is established by using the superposition model. On the above basis,the local structure distortion and the spin Hamiltonian parameter for the Cr3+-VZn tetragonal defect centre in the KZnF3 crystal are systematically investigated using the complete diagonalization method.It is found that the Vzn vacancy and the differences in mass,radius and charge between the Cr3+ and the Zn2+ ions induce the local lattice distortion of the Cr3+ centre ions in the KZnF3 crystal. The local lattice distortion is shown to give rise to the tetragonal crystal field,which in turn results in the tetragonal zero-field splitting parameter D and the anisotropic g factor △g. We find that the ligand F-ion along [001]and the other five F-ions move towards the central Cr3+ by distances of △l＝0.0121 nm and △2＝0.0026 nm,respectively. Our approach takes into account the spin-orbit interaction as well as the spin-spin,spin-other-orbit,and orbit-orbit interactions omitted in the previous studies. It is found that for the Cr3+ ions in the Cr3+:KZnF3 crystal,although the spin-orbit mechanism is the most important one,the contribution to the spin Hamiltonian parameters from the other three mechanisms,including spin-spin,spin-other-orbit,and orbit-orbit magnetic interactions,is appreciable and should not be omitted,especially for the zero-field splitting (ZFS) parameter D.
Chetverikov, A. P.; Ebeling, W.; Velarde, M. G.
2016-09-01
We present computational evidence of the possibility of fast, supersonic or subsonic, nearly loss-free ballistic-like transport of electrons bound to lattice solitons (a form of electron surfing on acoustic waves) along crystallographic axes in two-dimensional anharmonic crystal lattices. First we study the structural changes a soliton creates in the lattice and the time lapse of recovery of the lattice. Then we study the behavior of one electron in the polarization field of one and two solitons with crossing pathways with suitably monitored delay. We show how an electron surfing on a lattice soliton may switch to surf on the second soliton and hence changing accordingly the direction of its path. Finally we discuss the possibility to control the way an excess electron proceeds from a source at a border of the lattice to a selected drain at another border by following appropriate straight pathways on crystallographic axes.
Energy Technology Data Exchange (ETDEWEB)
Soto, F. de [Laboratoire Physique Subatomique et Cosmologie, 53 av. des Martyrs, 38026 Grenoble (France)]|[Dpto. Sistemas Fisicos, Quimicos y Naturales, U. Pablo de Olavide, 41013 Sevilla (Spain); Carbonell, J. [Laboratoire Physique Subatomique et Cosmologie, 53 av. des Martyrs, 38026 Grenoble (France)
2007-04-15
The numerical solutions of the non-relativistic Yukawa model on a 3-dimensional size lattice with periodic boundary conditions are obtained. The possibility to extract the corresponding - infinite space - low energy parameters and bound state binding energies from eigenstates computed at finite lattice size is discussed. The results have been obtained with a non relativistic model, which is justified by the small energies involved in the calculations. Despite its simplicity, the model considered contains an essential ingredient of the hadron-hadron interaction - its finite range - which plays a relevant role in view of extracting the low energy parameters from the finite volume spectra. It offers a wieldy and physically sound tool to test the validity of the different approaches discussed in the literature to study the low energy scattering of baryon-baryon or meson-baryon systems from a lattice simulations in QCD. The results presented in this work have been essentially limited to the ground state of central attractive interactions, depending only on one parameter. The method can be easily applied to more involved interactions, like hard core repulsive terms or non central potentials leading to coupled channel equations. (authors)
The kaon B-parameter from unquenched mixed action lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Aubin, Christopher A.; Laiho, Jack; Van de Water, Ruth S.
2007-10-01
We present a preliminary calculation of B{sub K} using domain-wall valence quarks and 2+1 flavors of improved staggered sea quarks. Both the size of the residual quark mass, which measures the amount of chiral symmetry breaking, and of the mixed meson splitting Delta{sub mix}, a measure of taste-symmetry breaking, show that discretization effects are under control in our mixed action lattice simulations. We show preliminary data for pseudoscalar meson masses, decay constants and B{sub K}. We discuss general issues associated with the chiral extrapolation of lattice data, and, as an example, present a preliminary chiral and continuum extrapolation of f{sub pi}. The quality of our data shows that the good chiral properties of domain-wall quarks, in combination with the light sea quark masses and multiple lattice spacings available with the MILC staggered configurations, will allow for a precise determination of B{sub K}.
The kaon B-parameter from unquenched mixed action lattice QCD
Aubin, C; Van de Water, R S
2007-01-01
We present a preliminary calculation of B_K using domain-wall valence quarks and 2+1 flavors of improved staggered sea quarks. Both the size of the residual quark mass, which measures the amount of chiral symmetry breaking, and of the mixed meson splitting Delta_mix, a measure of taste-symmetry breaking, show that discretization effects are under control in our mixed action lattice simulations. We show preliminary data for pseudoscalar meson masses, decay constants and B_K. We discuss general issues associated with the chiral extrapolation of lattice data, and, as an example, present a preliminary chiral and continuum extrapolation of f_pi. The quality of our data shows that the good chiral properties of domain-wall quarks, in combination with the light sea quark masses and multiple lattice spacings available with the MILC staggered configurations, will allow for a precise determination of B_K.
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Toporkov, M.; Avrutin, V.; Morkoç, H.; Özgür, Ü. [Department of Electrical and Computer Engineering, Virginia Commonwealth University, Richmond, Virginia 23284 (United States); Demchenko, D. O. [Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284 (United States); Zolnai, Z. [MTA EK Institute of Technical Physics and Materials Science, Budapest (Hungary); Volk, J. [Department of Electrical and Computer Engineering, Virginia Commonwealth University, Richmond, Virginia 23284 (United States); MTA EK Institute of Technical Physics and Materials Science, Budapest (Hungary)
2016-03-07
Be{sub x}Mg{sub y}Zn{sub 1−x−y}O semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c lattice parameters for the quaternary alloys Be{sub x}Mg{sub y}Zn{sub 1−x} with x = 0−0.19 and y = 0–0.52 are within 1%–2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface.
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)
The cone phase of liquid crystals: Triangular lattice of double-tilt cylinders
Indian Academy of Sciences (India)
Yashodhan Hatwalne; N V Madhusudana
2003-08-01
We predict the existence of a new defect-lattice phase near the nematic–smectic-C (NC) transition. This tilt-analogue of the blue phase is a lattice of double-tilt cylinders which are disclination lines in the smectic layer normal as well as the c-ﬁeld. We discuss the structure and stability of the cone phase. We suggest that many ‘nematics’ exhibiting short range layering and tilt order may in fact be in the molten cone phase, which is a line liquid.
Wei, Zhenyi; Tou, Shushi; Wu, Bo; Bai, Kewu
2016-12-01
ZnZrAl2 is a kind of heterogeneous nucleation to promote the refine of grain of ZA43 alloy. ZnZrAl2 intermetallic is also considered as a candidate for superalloys. The crystal lattice structure, alloy thermodynamics and mechanical properties of ZnZrAl2 intermetallic compound were investigated by ab initio calculations based on density functional theory (DFT). In particular, the site preference of atoms in different sublattices was predicted based on alloy thermodynamics. At ground state, the most stable structure is L12 structure with sublattice model (Zn)1a(Zr0.3333Al0.6667)3c or (Zr)1a(Zn0.3333Al0.6667)3c, and the occupying preferences of Zn, Zr and Al atoms are independent with the increasing temperature. The bulk, shear, Young's modulus and the Poisson's ratio of the L12 structure ZnZrAl2 were calculated based on the site occupying configurations. The results show that ZnZrAl2 is a brittle material in nature. Electronic structures analysis revealed that Al-Zr atoms possess a covalent bonding character, while the Zn-Zr atoms have a metallic bonding character. ZnZrAl2 has stable mechanical properties at high temperature. The grain refinement effect of ZnZrAl2 precipitates in Zn-Al alloys were discussed based on crystal lattice match theory.
Probing the sheath electric field with a crystal lattice by using thermophoresis in dusty plasma
Land, Victor; Matthews, Lorin; Hyde, Truell
2010-01-01
A two-dimensional dust crystal levitated in the sheath of a modified Gaseous Electronics Conference (GEC) reference cell is manipulated by heating or cooling the lower electrode. The dust charge is obtained by measuring global characteristics of the levitated crystal obtained from top-view pictures. From the force balance, the electric field in the sheath is reconstructed. From the Bohm criterion, we conclude that the dust crystal is levitated mainly above and just below the classical Bohm point.
Thresiamma Philip; Menon, C S; Indulekha, K.
2006-01-01
The second and third-order elastic constants and pressure derivatives of second- order elastic constants of trigonal LiNbO3 (lithium niobate) have been obtained using the deformation theory. The strain energy density estimated using finite strain elasticity is compared with the strain dependent lattice energy density obtained from the elastic continuum model approximation. The second-order elastic constants and the non-vanishing third-order elastic constants along with the pressure derivative...
Accuracy assessment of the measurement of the Si 28 lattice parameter
Massa, Enrico; Mana, Giovanni; Palmisano, Carlo
2015-01-01
In 2011, a discrepancy between the values of the Planck constant measured by counting Si atoms and by comparing mechanical and electrical powers prompted a review, among others, of the measurement of the spacing of Si 28 {220} lattice planes, either to confirm the measured value and its uncertainty or to identify errors. This exercise confirmed the result of the previous measurement and yields the additional value $d_{220}=192014711.98(34)$ am having a reduced uncertainty.
Huang, Qing; Liu, Peng; Liu, Tao; Guo, Sha-Sha; Zhang, Lian; Wang, Xue-Lin
2012-09-01
A z-cut LiNbO3 crystal was immersed in a molten benzoic acid for 10 min and then was implanted with 6-MeV oxygen ions at a fluence of 6 × 1014 ions/cm2. Lattice damage in this crystal was measured by a Rutherford backscattering and channeling technique and was compared with lattice damage in a proton-exchanged LiNbO3 crystal and an oxygen-ion-implanted LiNbO3 crystal. A totally amorphous layer was formed at the crystal's surface after both proton exchange and oxygen-ion implantation processes were performed, even though either process alone never led to a relative disorder of the lattice up to 0.2. It indicates that the crystal lattice in the proton-exchanged layer is unstable and can be easily damaged by ion implantation subsequently. The waveguide structure formed by proton exchange was destroyed by oxygen-ion implantation. Oxygen-ion implantation induced an increase in extraordinary refractive index and formed another waveguide structure underneath the amorphous surface layer.
Energy Transport between Hole Gas and Crystal Lattice in Diluted Magnetic Semiconductor
Kivioja, J. M.; Prunnila, M.; Novikov, S.; Kuivalainen, P.; Ahopelto, J.
2006-01-01
The temperature dependent energy transfer rate between charge carriers and lattice has been experimentally investigated in ferromagnetic semiconductors. Studied 100 nm thick low-temperature MBE grown Mn_{x}Ga_{1-x}As samples had manganese concentrations x=3.7 % and 4.0 %. Curie temperatures estimated from temperatures of peak resistivities were 60 K and 62 K, respectively.
Institute of Scientific and Technical Information of China (English)
无
1999-01-01
An electrostatic reduced-gravity device was developed and used specially for the study of the melt crystal-lization of polypropylene. The crystal structure of melt-crystallized polypropylene prepared under the reduced-gravityenvironment was investigated by using X-ray diffraction. The experiment results show that the crystal structure ofthe polypropylene is strongly dependent on the gravity applied to the sample during solidification. It is found that thecrystallographic parameters a and b increase markedly with reduced-gravity ratio, while the value of c increasesmildly.
Lattice constant and hardness of InSb:Bi bulk crystals grown by vertical directional solidification
Maske, Dilip; Deshpande, Manisha; Choudhary, Rashmi; Gadkari, Dattatray
2016-05-01
Ingots of the Bi doped InSb (InSb1-xBix) bulk semiconductor crystals were grown by specially designed Vertical Directional Solidification (VDS) technique. Substrates of seven crystals grown with various composition values of x (0 ≤ x 0.05.
Optimization of control parameters of CdZnTe ACRT-Bridgman single crystal growth
Institute of Scientific and Technical Information of China (English)
LIU Juncheng
2004-01-01
The CdZnTe vertical Bridgman single crystal process with accelerated crucible rotation technique (ACRT) has been simulated. Effects have been investigated of the ACRT wave parameters on the solid-liquid interface concavity and the solute segregation of the crystal. The results show that ACRT can result in the increase of both the solid-liquid interface concavity and the temperature gradient of the melt in the front of the solid-liquid interface, of which the magnitude varies from small to many times when the ACRT wave parameters change. Of the ACRT wave parameters, the increase of the crucible maximum rotation rate can hardly improve the radial solute segregation of the crystal, but the variation of the crucible acceleration time, the keep time at the maximum rotation rate, and the crucible deceleration time can affect the solute segregation of the single crystal extraordinarily. With suitable wave parameters, ACRT greatly decreases the radial solute segregation of the crystal, and even makes it disappear completely. However, it increases both the axial solute segregation and the radial one notably with bad wave parameters. An excellent single crystal could be gotten, of which a majority part is with no segregation, with ACRT-Bridgman method by adjusting both the ACRT wave parameters and the crystal growth control parameters, such as the initial temperature of the melt, the temperature gradient, and the crucible withdrawal rate, etc.
Fellinger, Michael R; Hector, Louis G; Trinkle, Dallas R
2017-02-01
We present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of bcc Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT) presented in Ref. (M.R. Fellinger, L.G. Hector Jr., D.R. Trinkle, 2017) [1]. All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP) (G. Kresse, J. Furthmüller, 1996) [2]. The data is stored in the NIST dSpace repository (http://hdl.handle.net/11256/671).
Lattice Boltzmann Simulation of 3D Nematic Liquid Crystal near Phase Transition
Institute of Scientific and Technical Information of China (English)
ZHANG Jun; TAO Rui-Bao
2002-01-01
Phase transition between nematic and isotropic liquid crystal is a very weak first order phase transition.We avoid to use the normal Landau-de Gennes's free energy that reduces a strong first order transition, and set up adata base of free energy calculated by means of Tao-Sheng Lin's extended molecular field theory that can explain theexperiments of the equilibrium properties of nematic liquid crystal very well. Then we use the free energy method oflattice Boltzmann developed by Oxford group to study the phase decomposition, pattern formation in the flow of theliquid crystal near transition temperature.
Jia, Peng; Chen, Lei; Rao, Jiancun; Wang, Yujin; Meng, Qingchang; Zhou, Yu
2017-07-26
Zirconium carbide (ZrC) reinforced tungsten (W) composite was hot-pressed at 2200 °C for 1 h in vacuum, which was subsequently heat treated in the temperature range of 2200 to 2500 °C for 1.5 or 2 h. The relative ratios of ZrC phase were 21.0, 23.3 and 25.9 mol.% for the mixture of starting powders, composites sintered for 1 h and solid-solution treated at 2500 °C for 1.5 h, respectively. The solid solubility of W in ZrC increased with the increment in heat-treating temperature and time to a maximum value of 18.9 mol.% at 2500 °C for 1.5 h. The lattice parameter of cubic ZrC phase diminished from 0.4682 nm in the starting powder to 0.4642 nm in the solid-solution composite treated at 2500 °C for 1.5 h. This work demonstrated that the relationship between the solid solubility of W in ZrC and the lattice parameter of ZrC is linear, with a slope of -1.93 × 10(-4) nm/at.%. Overall, more W atoms diffused into ZrC lattice after heat treatment, meanwhile, the previous precipitated nano-sized W dissolved in the supersaturated (Zr,W)C solid-solution, as detected by SEM and TEM.
Janssen, Lukas; Andrade, Eric C.; Vojta, Matthias
2016-12-01
The Heisenberg-Kitaev model is a paradigmatic model to describe the magnetism in honeycomb-lattice Mott insulators with strong spin-orbit coupling, such as A2IrO3 (A =Na , Li ) and α -RuCl3 . Here, we study in detail the physics of the Heisenberg-Kitaev model in an external magnetic field. Using a combination of Monte Carlo simulations and spin-wave theory, we map out the classical phase diagram for different directions of the magnetic field. Broken SU(2) spin symmetry renders the magnetization process rather complex, with sequences of phases and metamagnetic transitions. In particular, we find various large-unit-cell and multi-Q phases including a vortex-crystal phase for a field in the [111 ] direction. We also discuss quantum corrections in the high-field phase.
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.
Nuclear Spin-Lattice Relaxation of Single Crystal Sr{sub 14}Cu{sub 24}O{sub 41}
Energy Technology Data Exchange (ETDEWEB)
Ohsugi, S., E-mail: ohsugi@cit.sangitan.ac.jp [College of Industrial Technology, Department of Electrical Engineering and Electronics (Japan); Matsumoto, S. [National Institute for Materials Science, Tsukuba Magnet Laboratory (Japan); Kitaoka, Y. [Osaka University, Department of Physical Science, Graduate School of Engineering Science (Japan); Matsuda, M. [Japan Atomic Energy Research Institute, Advanced Science Research Center (Japan); Uehara, M. [Aoyama-Gakuin University, Department of Physics (Japan); Nagata, T. [Ochanomizu University, Department of Physics (Japan); Akimitsu, J. [Aoyama-Gakuin University, Department of Physics (Japan)
2004-12-15
Nuclear spin-lattice relaxation rate T{sub 1}{sup -1} has been measured for the ladder sites of two single crystals Sr{sub 14}Cu{sub 24}O{sub 41} (Sr14-A,B) by {sup 63}Cu NMR/NQR. The hole localization around 100 K appears as a peak in the T variation of T{sub 1}{sup -1}(NQR). On the other hand, it is suppressed in the T{sub 1}{sup -1} (NMR) data under the magnetic field H {approx} 11 T, and a new peak appears around 20 K. T{sub 1}{sup -1}(NMR) around the peak is more enlarged for Sr14-B than for Sr14-A. Hence, holes on the ladders of Sr14-B tend to be more localized. This is considered to be an origin for the occurrence of the magnetic order in Sr14-B under H {approx} 11 T.
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)
FENG Shuai; AO Ling; WANG YiQuan
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 simu-lated 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.
Mei, Yang; Chen, Bo-Wei; Zheng, Wen-Chen; Li, Bang-Xing
2017-02-01
The crystal field energy levels (obtained from optical spectra) together with the spin-Hamiltonian parameters g//, g⊥ and D (obtained from EPR spectra) for 3d3 ions Cr3+ and Mn4+ at the trigonal octahedral Ga3+ sites in La3Ga5SiO14 crystals are computed from the complete diagonalization (of energy matrix) method based on the two-spin-orbit-parameter model. The model takes into account the contributions due to the spin-orbit parameter of central dn ion (in the traditional crystal field theory) and that of ligand ions via covalence effect. The calculated results are in rational accord with the experimental values. The calculations also imply that the covalence of (MnO6)8- center in La3Ga5SiO14 crystals is stronger than that of (CrO6)9- center, and the impurity-induced local lattice relaxation for (MnO6)8- center is larger than that for (CrO6)9- cluster because of the larger size and charge mismatch for Mn4+ replacing Ga3+ in La3Ga5SiO14 crystals.
Polymer lattices as mechanically tunable 3-dimensional photonic crystals operating in the infrared
Energy Technology Data Exchange (ETDEWEB)
Chernow, V. F., E-mail: vchernow@caltech.edu [Division of Engineering and Applied Sciences, California Institute of Technology, Pasadena, California 91125 (United States); Alaeian, H. [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States); Dionne, J. A. [Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States); Greer, J. R. [Division of Engineering and Applied Sciences, California Institute of Technology, Pasadena, California 91125 (United States); The Kavli Nanoscience Institute, California Institute of Technology, Pasadena, California 91125 (United States)
2015-09-07
Broadly tunable photonic crystals in the near- to mid-infrared region could find use in spectroscopy, non-invasive medical diagnosis, chemical and biological sensing, and military applications, but so far have not been widely realized. We report the fabrication and characterization of three-dimensional tunable photonic crystals composed of polymer nanolattices with an octahedron unit-cell geometry. These photonic crystals exhibit a strong peak in reflection in the mid-infrared that shifts substantially and reversibly with application of compressive uniaxial strain. A strain of ∼40% results in a 2.2 μm wavelength shift in the pseudo-stop band, from 7.3 μm for the as-fabricated nanolattice to 5.1 μm when strained. We found a linear relationship between the overall compressive strain in the photonic crystal and the resulting stopband shift, with a ∼50 nm blueshift in the reflection peak position per percent increase in strain. These results suggest that architected nanolattices can serve as efficient three-dimensional mechanically tunable photonic crystals, providing a foundation for new opto-mechanical components and devices across infrared and possibly visible frequencies.
Indian Academy of Sciences (India)
Palani Natarajan; Paloth Venugopalan; Jarugu Narasimha Moorthy
2010-09-01
Tetrakis(2,6-dimethyl-4-acetoxyphenyl)pyrene H2 containing flexible acetate functionalities at the para positions of sterically-hindered and rigid aryl rings functions as an inclusion host system. Depending on the orientations of the acetate functionalities, a variety of conformers may indeed be expected. A limited number of the crystal structures of the inclusions compounds of H2 reveal that one indeed observes 2 different conformations for the host based on the orientations of the acetate functionalities. The inclusion compound of H2 with benzene guest molecules is particularly appealing in terms of how the latter are held in trough domains of the host by weak C−H$\\cdots$O and C−H$\\cdots$ hydrogen bonds. More experimentation and analyses of crystal structures of such systems is expected to lead to better insights toward realizing multicomponent molecular crystals in a rational manner.
Institute of Scientific and Technical Information of China (English)
Kyu; Hwan; Hwang; G.; Hugh; Song; Chanmook; Lim; Soan; Kim; Kyung-Won; Chun; Mahn; Yong; Park
2003-01-01
A channel-drop filter has been designed based on the two-dimensional triangular-lattice hole photonic-crystal structure, which consists of two line defects and two point defects, by a two-dimensional finite-difference time-domain simulation.
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.
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…
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…
Non-spherical voids and lattice reorientation patterning in a shock-loaded Al single crystal
DEFF Research Database (Denmark)
Hong, Chuanshi; Fæster, Søren; Hansen, Niels
2017-01-01
An Al single crystal shock loaded in the direction and captured at incipient spallation was examined by combining X-ray tomography, electron backscatter diffraction on a scanning electron microscope, and transmission electron microscopy (TEM). Octahedral voids with {1 1 1} faces were...
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
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.
Short wavelength (UV + VIS) guidance in kagomé lattice hollow core photonic crystal fibre
Février, Sébastien; Beaudou, Benoît
2010-04-01
Hollow-core microstructured fibres are designed for the short wavelength domains, either visible or ultra-violet ones. The experimental results confirm that kagomé-lattice antiresonant fibres are good candidate for this purpose. Thorough numerical modelling is carried out in order to determine the physical causes responsible for the loss level observed. From these computations the following conclusions are drawn: (i) the sole antiresonant core surround dictates the location of the transmission windows and (ii) the cladding bridges are sources of extra leakage from the core to the surrounding solid cladding. A straightforward model is therefore devised to determine accurately the loss level in this kind of structure by quasi-analytical calculus.
Indian Academy of Sciences (India)
S Ravi; P Subramanian
2007-08-01
The EPR parameters, anisotropic -factors , and for Cu2+ ion and hyperfine structure constants , and for Cu2+ in LiNbO3 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 optical transition parameters are calculated using Zhao crystal-field model. The calculated results are in good agreement with the observed values. The results are discussed.
Molecular motions in thermotropic liquid crystals studied by NMR spin-lattice relaxation
Energy Technology Data Exchange (ETDEWEB)
Zamar, R.C.; Gonzalez, C.E.; Mensio, O. [Cordoba Univ. Nacional (Argentina). Facultad de Matematica, Astronomia y Fisica
1998-12-01
Nuclear magnetic resonance relaxation experiments with field cycling techniques proved to be a valuable tool for studying molecular motions in liquid crystals, allowing a very broad Larmor frequency variation, sufficient to separate the cooperative motions from the liquid like molecular diffusion. In new experiments combining NMR field cycling with the Jeener-Broekaert order-transfer pulse sequence, it is possible to measure the dipolar order relaxation time (T{sub 1D}), in addition to the conventional Zeeman relaxation time (T{sub 1Z}) in a frequency range of several decades. When applying this technique to nematic thermotropic liquid crystals, T{sub 1D} showed to depend almost exclusively on the order fluctuation of the director mechanism in the whole frequency range. This unique characteristic of T{sub 1D} makes dipolar order relaxation experiments specially useful for studying the frequency and temperature dependence of the spectral properties of the collective motions. (author)
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.
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 oth...... to represent the more distant interactions. Moderate agreement is obtained between the observed and calculated frequencies, but it also oappears necessary to treat the second-nearest-neighbor interaction (3.97 Å) separately from the van der Waals interactions (distances ⩾ 4.2 Å).......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...
Determination of SDI parameters for single crystal AGS
DEFF Research Database (Denmark)
Aage, Helle Karina
1999-01-01
The responses for 1 and 4 AGS detectectors were compared. It was found that 1 detector reacts approximately as 25% of four detectors. Altitude and angle variations follow the same tendensies whether 1 or 4 detectors are used. Kerma rates equations were compared and discussed. Parameters for calcu...... for calculation of SDI air kerma rate (1 m) were calculated for HMS, KNO3 and 137Cs....
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.
Seif, Salem; Franzen, Lutz; Windbergs, Maike
2015-01-15
For the development of novel therapeutics, uncontrolled crystallization of drugs within delivery systems represents a major challenge. Especially for thin and flexible polymeric systems such as oral films or dermal wound dressings, the formation and growth of drug crystals can significantly affect drug distribution and release kinetics as well as physical storage stability. In this context, electrospinning was introduced as a fabrication technique with the potential to encapsulate drugs within ultrafine fibers by rapid solvent evaporation overcoming drug crystallization during fabrication and storage. However, these effects could so far only be shown for specific drug-polymer combinations and an in-depth understanding of the underlying processes of drug-loaded fiber formation and influencing key parameters is still missing. In this study, we systematically investigated crystal formation of caffeine as a model drug in electrospun fibers comparing different polymers. The solvent polarity was found to have a major impact on the drug crystal formation, whereas only a minor effect was attributed to the electrospinning process parameters. Based on an in-depth understanding of the underlying processes determining drug crystallization processes in electrospun fibers, key parameters could be identified which allow for the rational development of drug-loaded electrospun fibers overcoming drug crystallization.
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
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)
Growth of coincident site lattice matched semiconductor layers and devices on crystalline substrates
Norman, Andrew G; Ptak, Aaron J
2013-08-13
Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a substrate having a crystalline surface with a known lattice parameter (a). The method further includes growing a crystalline semiconductor layer on the crystalline substrate surface by coincident site lattice matched epitaxy, without any buffer layer between the crystalline semiconductor layer and the crystalline surface of the substrate. The crystalline semiconductor layer will be prepared to have a lattice parameter (a') that is related to the substrate lattice parameter (a). The lattice parameter (a') maybe related to the lattice parameter (a) by a scaling factor derived from a geometric relationship between the respective crystal lattices.
Rogers, Michael A; Marangoni, Alejandro G
2016-12-06
Changes in solvent chemistry influenced kinetics of both nucleation and crystallization of 12-hydroxyoctadecenoic, as determined using differential scanning calorimetry and applying a modified Avrami model to the calorimetric data. Altering solvent properties influenced solvent-gelator compatibility, which in turn altered the chemical potential of the system at the onset of crystallization, the kinetics of gelation, and the resulting 12HOA crystal fiber length. The chemical potential at the onset of crystallization was linearly correlated to both the hydrogen-bonding Hansen solubility parameter and the solvent-gelator vectorial distance in Hansen space, Ra. Our work suggests that solvent properties can be modulated to affect the solubility of 12HOA, which in turn influences the kinetics of crystallization and the self-assembly of this organogelator into supramolecular crystalline structures. Therefore, modulation of solvent properties during organogelation can be used to control fiber length and thus engineer the physical properties of the gel.
Simonov, V. A.; Vasiliev, Yu. R.; Stupakov, S. I.; Kotlyarov, A. V.; Karmanov, N. S.
2015-09-01
On the basis of analysis of molten inclusions in chrome-spinelide, physicochemical parameters of dunite crystallization were defined. Experimental, analytical studies directly indicate that dunite was formed from high-temperature melts close in petrochemical composition and high-temperature characteristics to meimechite magmas. Successive evolution of magmatic systems compositions in a course of intra-chamber crystallization of dunite was established: from picriteâ "meimechite (with olivine formation at 1590-1415°C and chrome-spinelide crystallization at 1405-1365°C) to picrate-basalt and basalt.
Influence of precipitating agents on thermodynamic parameters of protein crystallization solutions.
Stavros, Philemon; Saridakis, Emmanuel; Nounesis, George
2016-09-01
X-ray crystallography is the most powerful method for determining three-dimensional structures of proteins to (near-)atomic resolution, but protein crystallization is a poorly explained and often intractable phenomenon. Differential Scanning Calorimetry was used to measure the thermodynamic parameters (ΔG, ΔH, ΔS) of temperature-driven unfolding of two globular proteins, lysozyme, and ribonuclease A, in various salt solutions. The mixtures were categorized into those that were conducive to crystallization of the protein and those that were not. It was found that even fairly low salt concentrations had very large effects on thermodynamic parameters. High concentrations of salts conducive to crystallization stabilized the native folded forms of proteins, whereas high concentrations of salts that did not crystallize them tended to destabilize them. Considering the ΔH and TΔS contributions to the ΔG of unfolding separately, high concentrations of crystallizing salts were found to enthalpically stabilize and entropically destabilize the protein, and vice-versa for the noncrystallizing salts. These observations suggest an explanation, in terms of protein stability and entropy of hydration, of why some salts are good crystallization agents for a given protein and others are not. This in turn provides theoretical insight into the process of protein crystallization, suggesting ways of predicting and controlling it. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 642-652, 2016.
Karuppusamy, S.; Dinesh Babu, K.; Nirmal Kumar, V.; Gopalakrishnan, R.
2016-05-01
The bulk acenaphthene crystal was grown in a single-wall ampoule by vertical Bridgman technique. X-ray diffraction analysis confirmed the orthorhombic crystal system of title compound with space group Pcm21. Thermal behavior of compound was studied using thermogravimetry—differential scanning calorimetry analysis. Thermal kinetic parameters like activation energy, frequency factor, Avrami exponent, reaction rate and degree of conversion were calculated using Kissingers and Ozawa methods under non-isothermal condition for acenaphthene crystal and reported for the first time. The calculated thermal kinetic parameters are presented. Dielectric studies were performed to calculate the dielectric parameters such as dielectric constant, dielectric loss, AC conductivity, and activation energy from Arrhenius plot.
Maji, Partha Sona
2014-01-01
In this article, silica based triangular lattice PCF has been investigated towards both narrowband and broadband dispersion compensation for application in the communication wavelength. A dual core structure is obtained by introducing two different air-hole diameters in the cladding of the PCF. Dependence of individual structural parameters towards high negative dispersion (both narrowband and broadband) has been investigated in details with multipole mode based solver. The numerical investigation exhibits narrowband of very large negative dispersion of -37,300 ps/nm/km around the wavelength of 1550 nm. Present investigation also reports broadband dispersion values varying from -800 ps/nm/km to -2600 ps/nm/km over a 200 nm wavelength (1400 nm to 1600 nm) range, and kappa values near 300 nm, which matches well with standard single mode fiber. Using the principle of power transfer from the inner core to the outer core after the coupling wavelength, we have investigated possible design of ASE suppressed amplifie...
Properties of localization in silicon-based lattice periodicity breaking photonic crystal waveguides
Energy Technology Data Exchange (ETDEWEB)
Wu, Yuquan; Wang, Xiaofei; Wang, Yufang; Zhang, Guoquan; Fan, Wande; Cao, Xuewei, E-mail: xwcao@nankai.edu.cn [School of Physics, Nankai University, Tianjin, 300071 (China); Wu, Yuanbin [School of Physics, Nankai University, Tianjin, 300071 (China); Dip. di Fisica, Università di Roma “La Sapienza”, Piazzale Aldo Moro 5, I-00185 Roma (Italy); EDSFA, Université de Nice Sophia Antipolis, 06103 Nice (France)
2013-11-15
The light localization effects in silicon photonic crystal cavities at different disorder degrees have been studied using the finite difference time domain (FDTD) method in this paper. Numerical results showed that localization occurs and enhancement can be gained in the region of the cavity under certain conditions. The stabilities of the localization effects due to the structural perturbations have been investigated too. Detailed studies showed that when the degree of structural disorder is small(about 10%), the localization effects are stable, the maximum enhancement factor can reach 16.5 for incident wavelength of 785 nm and 23 for 850 nm in the cavity, with the degree of disorder about 8%. The equivalent diameter of the localized spot is almost constant at different disorder degrees, approximating to λ/7, which turned out to be independent on the structural perturbation.
On the interplay between heavy-fermion and soft crystal field excitations in Kondo lattices
Energy Technology Data Exchange (ETDEWEB)
Kagan, Yu.; Kikoin, K.A.; Mishchenko, A.S. [Rossijskij Nauchnyj Tsentr ``Kurchatovskij Inst.``, Moscow (Russian Federation)
1997-06-13
On the grounds of the microscopic theory of heavy-fermion spin-liquids a novel description of low-energy excitation spectra in CeNiSn and related compounds is offered. The anomalous properties of orthorhombic CeNiSn and related materials are explained by the interplay between the fermi-type spinon excitations with the energy scale T{sup *}{approx}T{sub K} and the one-site crystal field excitations with the energy {Delta}{sub CF}
Quantum computation in a one-dimensional crystal lattice with NMR force microscopy
Ladd, T D; Dana, A; Yamaguchi, F; Yamamoto, Y
2000-01-01
A proposal for a scalable, solid-state implementation of a quantum computer is presented. Qubits are fluorine nuclear spins in a solid crystal of fluorapatite [Ca_5 F(PO_4)_3] with resonant frequencies separated by a large field gradient. Quantum logic is accomplished using nuclear-nuclear dipolar couplings with decoupling and selective recoupling RF pulse sequences. Magnetic resonance force microscopy is used for readout. This proposal takes advantage of many of the successful aspects of solution NMR quantum computation, including ensemble measurement and long T_1, but it allows for more qubits and the potential for initialization. As many as 300 qubits can be implemented in the realistic laboratory extremes of T=10 mK and B_0=20 T with the existing sensitivity of force microscopy.
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...
Energy Technology Data Exchange (ETDEWEB)
Uddin, M.N. [Department of Physics, Jahangirnagar University, Dhaka (Bangladesh); Sarker, M.M. [Reactor Physics and Engineering Division, Institute of Nuclear Science and Technology, Atomic Energy Research Establishment, Savar, GPO Box 3787, Dhaka 1000 (Bangladesh); Khan, M.J.H. [Reactor Physics and Engineering Division, Institute of Nuclear Science and Technology, Atomic Energy Research Establishment, Savar, GPO Box 3787, Dhaka 1000 (Bangladesh)], E-mail: jahirulkhan@yahoo.com; Islam, S.M.A. [Department of Physics, Jahangirnagar University, Dhaka (Bangladesh)
2009-10-15
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{sub 2}-1, BAPL-UO{sub 2}-2 and BAPL-UO{sub 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.
Avram, C. N.; Gruia, A. S.; Brik, M. G.; Barb, A. M.
2015-12-01
Calculations of the Cr3+ energy levels, spin-Hamiltonian parameters and vibrational spectra for the layered CrCl3 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 Cr3+ ion in CrCl3 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.
Process Parameters of Manufacturing Single Crystal Copper by Heated Mold Continuous Casting
Institute of Scientific and Technical Information of China (English)
XU Guangji; DING Zongfu; DING Yutian; KOU Shengzhong; LIU Guanglin; LI Wei
2005-01-01
The effect of process parameters on the surface quality of single crystal copper ingot was studied through experiment with a self-designed horizontal heated mould continuous casting apparatus, and the mechanism was analyzed. The results show that the process parameters affect the surface quality of pure copper ingot by affecting the position of the liquid-solid interface in the mould. The position of the liquid-solid interface in the mould must be controlled carefully in an appropriate range determined through experiments in order to gain a single crystal copper ingot with a high surface quality.
Investigation of the Spin Hamiltonian Parameters of Yb3+ in CaWO4 Crystal
Dong, Hui-Ning; Wu, Shao-Yi
2004-12-01
In this paper, the spin Hamiltonian parameters g factors g∥ and g⊥ of Yb3+ and hyperfine structure constants A∥ and A⊥ of 171Yb3+ and 173Yb3+ in CaWO4 crystal are calculated from the two-order perturbation formulae. In these formulae, the contributions of the covalence effects, the admixture between J =7/2 and J =5/2 states as well as the second-order perturbation are included. The needed crystal parameters are obtained from the superposition model and the local structure of the studied system. The calculated results are in reasonable agreement with the observed values. The results are discussed.
Qiao, Mei; Wang, Tie-Jun; Song, Hong-Lian; Zhang, Jing; Liu, Yong; Liu, Peng; Zhang, Huai-Jin; Wang, Xue-Lin
2017-01-01
To investigate irradiation effects of LaAlO3 crystals, planar waveguides were fabricated via the medium- and high-energy C3+ ions irradiation. The characterizations of waveguides showed that irradiation at different conditions induced diverse variations of the number of guiding modes, refractive index profiles and lattice damage. Rutherford backscattering/channeling spectra in combination with X-ray diffraction and micro-Raman spectra was used to probe the lattice damage distributions in the near surface of irradiated areas, where the electronic energy loss is predominant. The annealing process with the restoring of the lattice damage to some extent was investigated at temperatures ranging from 533 to 773 K. Meanwhile, as a crucial element of integrated optics and optoelectronics, the light propagation properties of optical waveguide were also investigated. These enable a feasible application of LaAlO3 in integrated optical system.
A novel two-dimensional MgB6 crystal: metal-layer stabilized boron kagome lattice.
Xie, Sheng-Yi; Li, Xian-Bin; Tian, Wei Quan; Chen, Nian-Ke; Wang, Yeliang; Zhang, Shengbai; Sun, Hong-Bo
2015-01-14
Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB6 crystal, in which two boron kagome layers sandwich a triangular magnesium layer. The two-dimensional lattice is metallic with several bands across the Fermi level, and among them a Dirac point appears at the K point of the first Brillouin zone. This metal-stabilized boron kagome system displays electron-phonon coupling, with a superconductivity critical transition temperature of 4.7 K, and thus it is another possible superconducting Mg-B compound besides MgB2. Furthermore, the proposed 2D MgB6 can also be used for hydrogen storage after decoration with Ca. Up to five H2 molecules can be attracted by one Ca with an average binding energy of 0.225 eV. The unique properties of 2D MgB6 will spur broad interest in nanoscience and technology.
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.
Jin, Lin; Auerbach, Scott M; Monson, Peter A
2012-03-15
The potential of tailored nanopores to transform technologies such as drug delivery, biofuel production, and optical-electronic devices depends on fundamental knowledge of the self-assembly of ordered nanoporous solids. Atomic-level geometries of critical nuclei that lead to such solids have remained hidden in the nanoscale blind spot between local (5 nm) probes of structure. Heroic efforts at molecular simulation of nanopore formation have provided massive libraries of hypothetical structures; (1-5) however, to date no statistical simulation has generated a crystallization pathway from random initial condition to ordered nanoporous solid, until now. In this work, we show that a recently developed atomic lattice model of silica and related materials can form ordered nanoporous solids with a rich variety of structures including known chalcogenides, zeolite analogs, and layered materials. We find that whereas canonical Monte Carlo simulations of the model consistently produce the amorphous solids studied in our previous work, parallel tempering Monte Carlo gives rise to ordered nanoporous solids. The utility of parallel tempering highlights the existence of barriers between amorphous and crystalline phases of our model. Moreover, the self-assembly or nanoporous crystalline phases in the model open the door to detailed understanding of nanopore nucleation.
Institute of Scientific and Technical Information of China (English)
Haiping XU; Yanping SUN; Xinmou CHEN
2004-01-01
Nanocrystalline TiO2 was prepared by high frequency plasma chemical vapor deposition (HF-PCVD). The effects of additive AlCl3 on crystal phase, particle size and microstructural parameters of TiO2 nanocrystallites were investigated by X-ray diffraction(XRD) and transmission electron microscopy (TEM). The nanocrystallites obtained experimentally are mixture of anatase and rutile, the uniform diameters of particles are about 30 nm. The phase transformation from anatase to rutile was accelerated by AlCl3, and rutile content is increased from 26.7 wt pct to 53.6 wt pct with increasing of addition of AlCl3 from 0.0 wt pct to 5.0 wt pct. The particle size is reduced and the size distribution becomes very narrow. The crystal lattice constants have the trend to decrease, and cell volumes appear as shrinkable.
Analysis of optomechanical coupling in two-dimensional square lattice phoxonic crystal slab cavities
El-Jallal, Said; Oudich, Mourad; Pennec, Yan; Djafari-Rouhani, Bahram; Laude, Vincent; Beugnot, Jean-Charles; Martínez, Alejandro; Escalante, José María; Makhoute, Abdelkader
2013-11-01
We theoretically investigate phonon-photon interaction in cavities created in a phoxonic crystal slab constituted by a two-dimensional (2D) square array of holes in a silicon membrane. The structure without defects provides 2D band gaps for both electromagnetic and elastic waves. We consider two types of cavities, namely, an L3 cavity (a row of three holes is removed) and a cross-shape cavity, which both possess highly confined phononic and photonic localized modes suitable for enhancing their interaction. In our theoretical study, we take into account two mechanisms that contribute to optomechanical interaction, namely, the photoelastic and the interface motion effects. We show that, depending on the considered pair of photonic and phononic modes, the two mechanisms can have similar or very different magnitudes, and their contributions can be either in or out of phase. We find out that only acoustic modes with a specific symmetry are allowed to couple with photonic cavity modes. The coupling strength is quantified by two different methods. In the first method, we compute a direct estimation of coupling rates by overlap integrals, while in the second one, we analyze the temporal modulation of the resonant photonic frequency by the phonon-induced acoustic vibrational motion during one acoustic period. Interestingly, we obtain high optomechanical interaction, with the coupling rate reaching more than 2.4 MHz for some specific phonon-photon pairs.
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.
Lattice dynamics of diamond-like crystals from a tight-binding calculation of valence bands
Roman, R.; Pascual, J.
1988-11-01
We report on the results of calculations of the TA(X) phonon energy in the series of C, Si, Ge, Sn homopolar crystals. The starting point is the tight-binding model for the electronic Hamiltonian where Es and Ep are taken to be the free atomic energies while the interatomic matrix elements are described by a universal d-2 Harrison's scaling law. The change of the total energy with the atomic distortion is given in terms of changes in the valence band energy and changes in the overlap energy. The numerical calculations for Si gives U1 = -21.77eV and U2 = 60.44eV, close to the values predicted by Harrison U1 = -17.76eV and U2 = 53.28eV. The calculations of the TA(X) phonon energy gives (in the case the interatomic distances are held constant): 26.09 THz (C), 6.46 THz (Si), 3.37THz (Ge) and 1.91 THz (Sn), in reasonably good agreement with the experimental results 24.1 THz (C), 4.49 THz (Si), 2.39 THz (Ge) and 1.26 THz (Sn).
First Principles Calculation of Structural Parameters of Si Crystal%Si晶体结构参数的第一性原理计算
Institute of Scientific and Technical Information of China (English)
林传金; 郭莉莉
2013-01-01
The total energy of Si crystal were calculated in different lattice constant by first principles, which based on the density functional theory. The calculated data were gotten by the Birch-Muranghan third-order equation, then the related parameters were obtained. The Si crystal’s specific form of Birch-Muranghan third equation was also deduced with these parameters. The lattice constant and elastic modulus of Si crystal in the steady state were also calculated, which were quite consistent with the experimental values.%本文采用基于密度泛函理论的第一性原理计算不同晶格常数下 Si 晶体的总能，用计算所得出的数据通过 Brich-Muranghan三阶状态方程进行拟合得到相关的参数，获得 Si晶体的 Brich-Muranghan三阶状态方程具体形式，并通过计算获得Si在稳定状态下的晶格常数和体弹性模量，结果与实验数值相符。
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....
Institute of Scientific and Technical Information of China (English)
X.P. Tan; J.L. Liu; X P Song; T. Jin; X.F. Sun; Z.Q. Hu
2011-01-01
A conventional X-ray difFractometer has been used to determine the -y/y＇ lattice misfit and γ＇ volume fraction for a Ru-containing nickel-based single crystal superalloy at room temperature. The rocking curve was used to characterize the distribution of subgrains. The diffraction peaks obtained by w-20 scan were used to determine the γ/γ＇ lattice misfit and γ＇ volume fraction. A three peaks fitting model was proposed. The peak fitting results are in good agreement with the model. The X-ray diffraction results indicate that the nickel-based single crystal superalloy was not a perfect monocrystalline material, which is comprised of many subgrains; and each subgrain also consists of large numbers of mosaic structures. In addition, two anomalous reflection phenomena were found during the experiment and discussed with respect to their occurrence and impact on the measurement. The experimental results show that the γ/γ＇ lattice misfit and ~/r volume fraction will be various at the different regions of its dendritic microstructure. The average γ/γ＇ lattice misfit and γ＇ volume fraction of the experimental alloy are approximately-0.2% and 70%, respectively. Furthermore, the γ＇ volume fraction calculated by atom microprobe （AP） data is also basically consistent with the experimental results.
Directory of Open Access Journals (Sweden)
Tae Ho Yeom
2016-04-01
Full Text Available In this study, to understand the effects of paramagnetic impurities, we investigated the temperature dependent of the spin-lattice relaxation times of pure LiNbO3, LiNbO3:Mg, LiNbO3:Mg/Ti, LiNbO3:Mg/Fe, and LiNbO3:Mg/Fe (thermally treated at 500°C single crystals. The results for the LiNbO3:Mg single crystals doped with Fe3+ or Ti3+ are discussed with respect to the site distribution and atomic mobility of Li and Nb. In addition, the effects of a thermal treatment on LiNbO3:Mg/Fe single crystals were examined based on the T1 analysis of 7Li and 93Nb. It was found that the presence of impurities in the crystals induced systematic changes of activation energies concerning atomic mobility.
Study of linear optical parameters of sodium sulphide nano-particles added ADP crystals
Kochuparampil, A. P.; Joshi, J. H.; Dixit, K. P.; Jethva, H. O.; Joshi, M. J.
2017-05-01
Ammonium Dihydrogen Phosphate (ADP) is one of the nonlinear optical crystals. It is having various applications like optical mixing, electro-optical modulator, harmonic generators, etc. Chalcogenide compounds are poorly soluble in water and difficult to add in the water soluble ADP crystals. The solubility of Chalcogenide compounds can be increased by synthesizing the nano-structured samples with suitable capping agent. In the present study sodium sulphide was added in to ADP to modify its linear optical parameters. Sodium sulphide nano particles were synthesized by co-precipitation technique using Ethylene diamine as capping agent followed by microwave irradiation. The powder XRD confirmed the nano-structured nature of sodium sulphide nano particles. The solubility of nanoparticles of sodium sulphide increased significantly in water compared to the bulk. Pure and Na2S added ADP crystals were grown by slow solvent evaporation method at room temperature. The presence of sodium in ADP was confirmed by AAS. The UV-Vis spectra were recorded for all crystals. Various optical parameters like, transmittance, energy band gap, extinction coefficient, refractive index, optical conductivity, etc. were evaluated. The electronic polarizibility of pure and doped crystals calculated from energy band gap. The effect of doping concentration was found on various parameters.
Order parameters of liquid crystal on the rubbing surfaces of alignment layers
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Liquid crystal (LC) alignment is most important in LC devices. In this paper, we quantitatively analyze the LC scalar order parameters on the rubbed surface of an alignment layer. Careful measurement of dichroic infrared absorbance is performed. The result gives the evidence that the order parameter of LC just on the rubbed alignment film is only 1/3-1/2 that in the LC bulk.
Scaling of crystal field parameters between Pd 2REIn and Pd 2RESn
Babateen, M.; Neumann, K.-U.; Ziebeck, K. R. A.
1995-02-01
Experimentally it is found that crystal field (CF) parameters between the same rare earth compounds in the alloy series Pd 2REIn and Pd 2RESn (RE = rare earth element) exhibit scaling properties. A phenomenological model is put forward to explain this observation.
Chernov, Alexander A.
2005-01-01
Nucleation, growth and perfection of protein crystals will be overviewed along with crystal mechanical properties. The knowledge is based on experiments using optical and force crystals behave similar to inorganic crystals, though with a difference in orders of magnitude in growing parameters. For example, the low incorporation rate of large biomolecules requires up to 100 times larger supersaturation to grow protein, rather than inorganic crystals. Nucleation is often poorly reproducible, partly because of turbulence accompanying the mixing of precipitant with protein solution. Light scattering reveals fluctuations of molecular cluster size, its growth, surface energies and increased clustering as protein ages. Growth most often occurs layer-by-layer resulting in faceted crystals. New molecular layer on crystal face is terminated by a step where molecular incorporation occurs. Quantitative data on the incorporation rate will be discussed. Rounded crystals with molecularly disordered interfaces will be explained. Defects in crystals compromise the x-ray diffraction resolution crucially needed to find the 3D atomic structure of biomolecules. The defects are immobile so that birth defects stay forever. All lattice defects known for inorganics are revealed in protein crystals. Contribution of molecular conformations to lattice disorder is important, but not studied. This contribution may be enhanced by stress field from other defects. Homologous impurities (e.g., dimers, acetylated molecules) are trapped more willingly by a growing crystal than foreign protein impurities. The trapped impurities induce internal stress eliminated in crystals exceeding a critical size (part of mni for ferritin, lysozyme). Lesser impurities are trapped from stagnant, as compared to the flowing, solution. Freezing may induce much more defects unless quickly amorphysizing intracrystalline water.
Yang, Zi-Yuan
2014-10-15
The relations between the spin-Hamiltonian (SH) parameters and the structural parameters of the Fe(3+) ions in Fe(3+): ZnAl2O4 crystals have been established by means of the microscopic spin Hamiltonian theory and the superposition model (SPM). On the basis of this, the local structure distortion, the second-order zero-field splitting (ZFS) parameter D, the fourth-order ZFS parameter (a-F), and the Zeeman g-factors g factors: g//, g⊥, and Δg(=g//-g⊥) for Fe(3+) ions in Fe(3+): ZnAl2O4 crystals, for the first time taking into account the electronic magnetic interactions, i.e. the spin-spin (SS), the spin-other-orbit (SOO), and the orbit-orbit (OO) interactions, besides the well-known spin-orbit (SO) interaction, are theoretically investigated using complete diagonalization method (CDM). This investigation reveals that the local structure distortion effect plays an important role in explaining the spectroscopic properties of Fe(3+) ions in Fe(3+): ZnAl2O4 crystals. The theoretical second-order ZFS parameter D, the fourth-order ZFS parameter (a-F), and the Zeeman g-factors: g//, g⊥, and Δg of the ground state for Fe(3+) ion in Fe(3+): ZnAl2O4 crystals yield a good agreement with experiment findings by taking into account the lattice distortions: ΔR=0.0191nm and Δθ=0.076°. In conclusion, our research shows that there is a slight local structure distortion for Fe(3+) ions in Fe(3+): ZnAl2O4 crystals, but the site of Fe(3+) still retains D3d symmetry. On the other hand, it is found for Fe(3+) ions in Fe(3+): ZnAl2O4 crystals that the SO mechanism is the most important one, whereas the contributions to the SH parameters from other four mechanisms, including the SS, SOO, OO, and SO∼SS∼SOO∼OO mechanisms are not appreciable, especially for the ZFS parameter D.
TakeTwo: an indexing algorithm suited to still images with known crystal parameters.
Ginn, Helen Mary; Roedig, Philip; Kuo, Anling; Evans, Gwyndaf; Sauter, Nicholas K; Ernst, Oliver P; Meents, Alke; Mueller-Werkmeister, Henrike; Miller, R J Dwayne; Stuart, David Ian
2016-08-01
The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallography experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and space group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image.
Parameters for efficient growth of second harmonic field in nonlinear photonic crystals
Energy Technology Data Exchange (ETDEWEB)
Joseph, Shereena, E-mail: sherin5462@gmail.com; Khan, Mohd. Shahid; Hafiz, Aurangzeb Khurram
2014-03-01
The ultrashort pulse propagation and nonlinear second harmonic generation under the undepleted pump approximation in a quadratic nonlinear photonic crystal (NPC) structure is theoretically investigated and the optimized parameters for high second harmonic generation conversion efficiency are extracted. The transfer matrix method is used for the numerical formulation for oblique angle of incidence. A unique set of material combination GaInP/InAlP is selected as alternating nonlinear and linear layers. The NPC parameters like incident angle and layer thickness are manipulated to obtain the exact phase matching using double resonance condition for a fixed number of layers with known experimental material parameters.
Dynamic transition in current-driven disordered flux-line lattice in single-crystal of Bi-2212
Energy Technology Data Exchange (ETDEWEB)
Ammor, L.; Ruyter, A.
2014-11-15
We have measured the current–voltage characteristics for both as-grown and irradiated Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+δ} single crystals at T = 5 K in a magnetic field applied parallel to c axis. The results show a variety of dynamical behavior above the depinning threshold, depending on the vortex–vortex interaction (λ{sub ab}/a{sub 0}) strength and the nature of the quenched disorder (point-like or columnar defects). When the flux lattice is soft, our experimental measurements in both samples have been attributed to plastic flow, including strong metastability and history dependence of the depinning process. The vortex motion in this regime is thought of relatively weakly pinned vortices past more strongly pinned neighbors. A power-law scaling, fit between voltage and applied current can be obtained for the onset of motion in both samples, with different apparent critical exponent depending on defect nature and the strength of interactions. In the plastic regime, the usual scaling ansatz associated with dynamic critical phenomena V scales as (I − I{sub c}){sup β}, where β ∼ 2.2 ± 0.1 and 1.22 ± 0.021 for as-grown and β ≈ 1.49 ± 0.07 for irradiated samples, respectively. Finally, in both cases of defects, with increasing the strength of vortex–vortex interaction a dynamical transition is observed as confirmed by the discontinuity in the vortex–vortex interactions dependence of the critical exponent β. More, our results confirm the important role of the system dimensionnality on vortex dynamics.
Institute of Scientific and Technical Information of China (English)
Ma Heng; Sun Rui-Zhi; Li Zhen-Xin; Liu Yu-Fang
2008-01-01
Temperature dependence of ratio between dielectric anisotropy and order parameter of fluorinated nematic liquid crystal is investigated by using a semi-empirical molecular orbital package that can accurately calculate an angle between molecular dipole moment and long axis.We optimize the molecular conformations with three semi-empirical Hamiltonians AM1,PM3 and PM5,and then make a comparison between computational results and experimental measurements.It is shown that the results obtained from AM1 method are in good agreement with the measurements.The present study offers an applicable method to predict the dielectric properties of liquid crystal material.
Honda, Zentaro; Kodama, Takafumi; Hagiwara, Masayuki; Kida, Takanori; Okutani, Akira; Sakai, Masamichi; Fukuda, Takeshi; Kamata, Norihiko
2016-09-01
We report on the syntheses, crystal structures, and magnetic properties of a series of transition metal coordination polymers M2(pymca)3(ClO4), (pymca = pyrimidine-2-carboxylic acid, M = Fe (1), Co (2), and Ni (3)). These compounds are found to crystallize in a trigonal crystal system, space group P31m, with the lattice constants a = 9.727 Å and c = 5.996 Å for 1, a = 9.608 Å and c = 5.996 Å for 2, and a = 9.477 Å and c = 5.958 Å for 3 at room temperature. In these compounds, each pymca ligand connects to two M2+ ions, forming a honeycomb network in the ab plane. The temperature dependences of magnetic susceptibilities in these compounds show broad maxima, indicating antiferromagnetic interactions within two-dimensional honeycomb layers. We also observed an antiferromagnetic phase transition at low temperatures by magnetic susceptibility and heat capacity measurements. From the crystal structures and magnetic properties, we conclude that the compounds 1, 2, and 3 are good realizations of honeycomb-lattice antiferromagnets.
Sun, Fujun; Zhou, Jian; Huang, Lijun; Fu, Zhongyuan; Tian, Huiping
2017-09-01
In this paper, we present a novel optical sensor based on photonic crystal slot nanobeam cavity (PCSNC) with rectangular air holes. By introducing a continuous slot and quadratically modulated hole spacing (lattice constant a) structure, the majority of the optical field is localized in the slot region, which enhances the light-matter interaction. With applying the three dimensional finite-difference time-domain (3D-FDTD) simulations, three key geometric parameters (hole width wx, slot width ws and the number of the holes N) are optimized to achieve a high sensitivity (S) while keeping a high quality (Q) factor. The highest S over 1000 nm/RIU (refractive index unit) is achieved when the slot width equals to 200 nm. The highest Q-factor of 2.15×107 is obtained when 30 holes are placed on both sides of the host waveguide with the slot width of 80 nm. Considering the transmission efficiency and the trade-off between S and Q-factor, the slot width and the number of the tapered region are chosen as 80 nm and 20, respectively. A high S approximately 835 nm/RIU and a Q-factor about 5.50×105 with small effective mode volume of 0.03(λ/nair)3 are achieved simultaneously, resulting in an ultra-high figure-of-merit (FOM) above 2.92×105. Furthermore, the active sensing region of the optimized structure occupies only about 12 μm×0.08 μm, which makes the device attractive for realizing on-chip integrated sensor arrays.
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%)Enthalpies of evaporation were estimated from enthalpies of sublimation and fusion. Activity coefficients of the drugs in n-octanol were calculated from cryoscopic data and by estimation of dilution enthalpy obtained from solubility and calorimetric experiments (for infinite dissolution). Solubility temperature dependencies in n-octanol and n-hexane were measured. The thermodynamic functions of solubility and solvation processes were deduced. Specific and nonspecific solvation terms were distinguished using the transfer from the "inert" n-hexane to the other solvents. The transfer of the molecules from water to n-octanol is enthalpy driven for paracetamol; for acetanilide and phenacetin, entropy driven.
Optimization of Polishing Parameters with Taguchi Method for LBO Crystal in CMP
Institute of Scientific and Technical Information of China (English)
Jun Li; Yongwei Zhu; Dunwen Zuo; Yong Zhu; Chuangtian Chen
2009-01-01
Chemical mechanical polishing (CMP) was used to polish Lithium triborate (UB_3O_5 or LBO) crystal. Taguchi method was applied for optimization of the polishing parameters. Material removal rate (MRR) and surface roughness are considered as criteria for the optimization. The polishing pressure, the abrasive concentration and the table velocity are important parameters which influence MRR and surface roughness in CMP of LBO crystal. Experiment results indicate that for MRR the polishing pressure is the most significant polishing parameter followed by table velocity; while for the surface roughness, the abrasive concentration is the most important one. For high MRR in CMP of LBO crystal the optimal conditions are: pressure 620 g/cm~2, concentration 5.0 wt pct, and velocity 60 r/min, respectively. For the best surface roughness the optimal conditions are: pressure 416 g/cm~2, concentration 5.0 wt pct, and velocity 40 r/min, respectively. The contributions of individual parameters for MRR and surface roughness were obtained.
Li, Youyong; Lin, Shiang-Tai; Goddard, William A
2004-02-18
Self-assembled supramolecular organic liquid crystal structures at nanoscale have potential applications in molecular electronics, photonics, and porous nanomaterials. Most of these structures are formed by aggregation of soft spherical supramolecules, which have soft coronas and overlap each other in the packing process. Our main focus here is to study the possible packing mechanisms via molecular dynamics simulations at the atomistic level. We consider the relative stability of various lattices packed by the soft dendrimer balls, first synthesized and characterized by Percec et al. (J. Am. Chem. Soc. 1997, 119, 1539) with different packing methods. The dendrons, which form the soft dendrimer balls, have the character of a hard aromatic region from the point of the cone to the edge with C(12) alkane "hair". After the dendrons pack into a sphere, the core of the sphere has the hard aromatic groups, while the surface is covered with the C(12) alkane "hair". In our studies, we propose three ways to organize the hair on the balls, Smooth/Valentino balls, Sticky/Einstein balls, and Asymmetric/Punk balls, which lead to three different packing mechanisms, Slippery, Sticky, and Anisotropic, respectively. We carry out a series of molecular dynamics (MD) studies on three plausible crystal structures (A15, FCC, and BCC) as a function of density and analyze the MD based on the vibrational density of state (DoS) method to extract the enthalpy, entropy, and free energies of these systems. We find that anisotropic packed A15 is favored over FCC, BCC lattices. Our predicted X-ray intensities of the best structures are in excellent agreement with experiment. "Anisotropic ball packing" proposed here plays an intermediate role between the enthalpy-favored "disk packing" and entropy-favored "isotropic ball packing", which explains the phase transitions at different temperatures. Free energies of various lattices at different densities are essentially the same, indicating that the
Institute of Scientific and Technical Information of China (English)
庄飞; 吴良; 等
2002-01-01
The plane-wave expansion method is used to calculate the band structure of a two-dimensional photonic crystal formed by a hexagonal structure of anisotropic cylinders.Two cylindrical inclusions in the unit cell have two different radii,R1 and R2(R1
Spino, J.; Papaioannou, D.
2000-10-01
Radial variations of the lattice parameter and peak width of two high burn-up UO 2-fuels (67 and 80 GWd/tM) were measured by a specially developed micro-X-ray diffraction technique, allowing spectra acquisition with 30 μm spatial resolution. The results showed a significant but constant peak broadening, and a lattice parameter that increased towards the pellet edge and decreased again within the rim-zone. This lattice contraction coincided with other property changes in the rim region, i.e., porosity increase, hardness decrease and Xe depletion. In terms of local burn-ups, the lattice contraction followed the rate of the matrix Xe depletion measured by EMPA, exceeding greatly the contraction rate due to dissolved fission products. The observed behaviour can be equally explained by a saturation of single interstitials with subsequent recombination with excess vacancies, as by the saturation and enlargement of dislocation loops. The concentration and sizes of defects involved and their possible relation to the rim structure formation are discussed.
Kalfaoğlu, Emel; Karabulut, Bünyamin
2016-09-01
Electron paramagnetic resonance (EPR) spectra of VO2+ ions in NaH2PO4·2H2O 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 VO2+ complexes. These are located in different chemical environment and each environment contains four magnetically inequivalent VO2+ sites. The crystal field around VO2+ 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.
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.
Usov, I. O.; Valdez, J. A.; Sickafus, K. E.
2011-02-01
To better appreciate dynamic annealing processes in ion irradiated MgO single crystals of three low-index crystallographic orientations, lattice damage variation with irradiation temperature was investigated. Irradiations were performed with 100 keV Ar ions to a fluence of 1 × 10 15 Ar/cm 2 in a temperature interval from -150 to 1100 °C. Rutherford backscattering spectroscopy combined with ion channeling was used to analyze lattice damage. Damage recovery with increasing irradiation temperature proceeded via two characteristic stages separated by 200 °C. Strong radiation damage anisotropy was observed at temperatures below 200 °C, with (1 1 0) MgO being the most radiation damage tolerant. Above 200 °C damage recovery was isotropic and almost complete recovery was reached at 1100 °C. We attributed this orientation dependence to a variation of dynamic annealing mechanisms with irradiation temperature.
Mirković, J; Savel'ev, S E; Sugahara, E; Kadowaki, K
2001-01-29
The vortex-lattice melting transition in Bi(2)Sr(2)CaCu(2)O(8 + delta) single crystals was studied using in-plane resistivity measurements in magnetic fields tilted away from the c axis to the ab plane. In order to avoid the surface barrier effect which hinders the melting transition in the conventional transport measurements, we used the Corbino geometry of electric contacts. The complete H(c) - H(ab) phase diagram of the melting transition in Bi(2)Sr(2)CaCu(2)O(8 + delta) is obtained for the first time. The c-axis melting field component H(c)(melt) exhibits the novel, stepwise dependence on the in-plane magnetic fields H(ab) which is discussed on the basis of the crossing vortex-lattice structure. The peculiar resistance behavior observed near the ab plane suggests the change of phase transition character from first to second order.
Calculation of crystal-field parameters for rare-earth noble metal alloys
Energy Technology Data Exchange (ETDEWEB)
Steinbeck, L. [MPG Research Group `Electron Systems`, Department of Physics, University of Technology, Mommsenstr. 13, D-01062, Dresden (Germany); Richter, M. [MPG Research Group `Electron Systems`, Department of Physics, University of Technology, Mommsenstr. 13, D-01062, Dresden (Germany); Eschrig, H. [MPG Research Group `Electron Systems`, Department of Physics, University of Technology, Mommsenstr. 13, D-01062, Dresden (Germany); Nitzsche, U. [MPG Research Group `Electron Systems`, Department of Physics, University of Technology, Mommsenstr. 13, D-01062, Dresden (Germany)
1995-02-09
The crystal-field (CF) parameters for 4f electrons of a series of rare-earth impurities in Ag and Au have been evaluated from first-principles density functional calculations of the charge distribution which are based on an optimized LCAO scheme. The localized 4f states are treated as `open core shell`. By including the self-interaction correction for the 4f states, artificial constraints on the 4f charge density employed in earlier density functional CF calculations are avoided. The calculated parameters are compared with recent neutron scattering data. ((orig.)).
Calculation of crystal-field parameters for rare-earth noble metal alloys
Steinbeck, L.; Richter, M.; Eschrig, H.; Nitzsche, U.
1995-02-01
The crystal-field (CF) parameters for 4f electrons of a series of rare earth impurities in Ag and Au have been evaluated from first-principles density functional calculations of the charge distribution which are based on an optimized LCAO scheme. The localized 4f states are treated as 'open core shell'. By including the self-interaction correction for the 4f states, artificial constraints on the 4f charge density employed in earlier density functional CF calculations are avoided. The calculated parameters are compared with recent neutron scattering data.
Lattice dynamics of strontium tungstate
Indian Academy of Sciences (India)
Prabhatasree Goel; R Mittal; S L Chaplot; A K Tyagi
2008-11-01
We report here measurements of the phonon density of states and the lattice dynamics calculations of strontium tungstate (SrWO4). At ambient conditions this compound crystallizes to a body-centred tetragonal unit cell (space group I41/a) called scheelite structure. We have developed transferable interatomic potentials to study the lattice dynamics of this class of compounds. The model parameters have been fitted with respect to the experimentally available Raman and infra-red frequencies and the equilibrium unit cell parameters. Inelastic neutron scattering measurements have been carried out in the triple-axis spectrometer at Dhruva reactor. The measured phonon density of states is in good agreement with the theoretical calculations, thus validating the inter-atomic potential developed.
Wiedemann, K. E.; Shenoy, R. N.; Unnam, J.
1987-01-01
Standards were prepared for calibrating microanalyses of dissolved oxygen in unalloyed alpha-Ti and Ti-6Al-2Sn-4Zr-2Mo. Foils of both of these materials were homogenized for 120 hours in vacuum at 871 C following short exposures to the ambient atmosphere at 854 C that had partially oxidized the foils. The variation of Knoop microhardness with oxygen content was calibrated for both materials using 15-g and 5-g indentor loads. The unit-cell lattice parameters were calibrated for the unalloyed alpha-Ti. Example analyses demonstrate the usefulness of these calibrations and support an explanation of an anomaly in the lattice parameter variation. The results of the calibrations have been tabulated and summarized using predictive equations.
A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation.
Eslami, Hossein; Khanjari, Neda; Müller-Plathe, Florian
2017-03-14
While global order parameters have been widely used as reaction coordinates in nucleation and crystallization studies, their use in nucleation studies is claimed to have a serious drawback. In this work, a local order parameter is introduced as a local reaction coordinate to drive the simulation from the liquid phase to the solid phase and vice versa. This local order parameter holds information regarding the order in the first- and second-shell neighbors of a particle and has different well-defined values for local crystallites and disordered neighborhoods but is insensitive to the type of the crystal structure. The order parameter is employed in metadynamics simulations to calculate the solid-liquid phase equilibria and free energy barrier to nucleation. Our results for repulsive soft spheres and the Lennard-Jones potential, LJ(12-6), reveal better-resolved solid and liquid basins compared with the case in which a global order parameter is used. It is also shown that the configuration space is sampled more efficiently in the present method, allowing a more accurate calculation of the free energy barrier and the solid-liquid interfacial free energy. Another feature of the present local order parameter-based method is that it is possible to apply the bias potential to regions of interest in the order parameter space, for example, on the largest nucleus in the case of nucleation studies. In the present scheme for metadynamics simulation of the nucleation in supercooled LJ(12-6) particles, unlike the cases in which global order parameters are employed, there is no need to have an estimate of the size of the critical nucleus and to refine the results with the results of umbrella sampling simulations. The barrier heights and the nucleation pathway obtained from this method agree very well with the results of former umbrella sampling simulations.
Drikis, Ivars; Plate, Matiss; Sennikovs, Juris; Virbulis, Janis
2017-09-01
Simulations of 3D anisotropic stress are carried out in and oriented Si crystals grown by FZ and CZ processes for different diameters, growth rates and process stages. Temperature dependent elastic constants and thermal expansion coefficients are used in the FE simulations. The von Mises stress at the triple point line is 5-11% higher in crystals compared to crystals. The process parameters have a larger effect on the von Mises stress than the crystal orientation. Generally, the crystal has a higher azimuthal variation of stress along the triple point line ( 8%) than the crystal ( 2%). The presence of a crystal ridge increases the stress beside the ridge and decreases it on the ridge compared with the round crystal.
Institute of Scientific and Technical Information of China (English)
夏志国; 孙家跃; 杜海燕
2004-01-01
According to the Van Uitert experimental equation, crystal-lattice environment of Eu2+ in the Sr4Si3O8Cl4 crystal was discussed. By adding Mg2+ to the host lattice, Sr4-xMgxSi3O8Cl4∶Eu2+ was synthesized and the emission peak shifted from blue-green (488 nm) to blue-violet (411 nm) with the increase of amount of the magnesium which replaced the strontium. By analyzing the spectra of Sr4-xMgxSi3O8Cl4∶Eu2+ the two Eu2+ emission centers were found because of the change of crystal-lattice environment in the host and the crystal structure was obtained by X-ray diffraction data.
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.
Alexandrou, C; Panagopoulos, H; Vicari, E
2000-01-01
We compute the ratio between the scale $\\Lambda_L$ associated with a lattice formulation of QCD using the overlap-Dirac operator, and $\\Lambda_{MS-bar}$. To this end, the one-loop relation between the lattice coupling $g_0$ and the coupling renormalized in the MS-bar scheme is calculated, using the lattice background field technique. We also compute the one-loop renormalization $Z_\\Gamma$ of the two-quark operators $\\bar{\\psi} \\Gamma \\psi$, where $\\Gamma$ denotes a generic Dirac matrix. Furthermore, we study the renormalization of quark bilinears which are more extended and have better chiral properties. Finally, we present improved estimates of $Z_\\Gamma$, coming from cactus resummation and from mean field perturbation theory.
Han, Tianheng; Chu, Shaoyan; Lee, Young S
2012-04-13
We report thermodynamic measurements of the S=1/2 kagome lattice antiferromagnet ZnCu3(OH)6Cl2, a promising candidate system with a spin-liquid ground state. Using single crystal samples, the magnetic susceptibility both perpendicular and parallel to the kagome plane has been measured. A small, temperature-dependent anisotropy has been observed, where χ(z)/χ(p)>1 at high temperatures and χ(z)/χ(p)kagome Heisenberg antiferromagnet model to the experiments on ZnCu3(OH)6Cl2.
Zehnder, Ralph A; Wilson, Christopher S; Christy, Hunter T; Harris, Kenneth S; Chauhan, Varun; Schutz, Victor; Sullivan, Matthew; Zeller, Matthias; Fronczek, Frank R; Myers, Jacob A; Dammann, Kyle; Duck, James; Smith, Peter M; Okuma, Antony; Johnson, Kristin; Sovesky, Robert; Stroudt, Cameron; Renn, Robert A
2011-02-07
A series of trivalent lanthanide hydroxysulfates, Ln(OH)SO(4), (Ln = Pr through Yb, except radioactive Pm) has been synthesized via hydrothermal methods from Ln(2)(SO(4))(3)·8H(2)O by reaction with aqueous NaOH at 170 °C in Teflon lined Parr steel autoclaves, and were characterized by single crystal X-ray diffraction and FT-IR spectroscopy. Two types of arrangements were found in the solid state. The lighter (Ln = Pr-Nd, Sm-Gd) and heavier lanthanide(III) hydroxysulfates (Tb-Yb) are each isostructural. Both structure types exhibit the monoclinic space group P2(1)/n, but the unit cell content is doubled with two crystallographically distinct LnO(8) polyhedra for the heavier lanthanide compounds. The lighter complexes maintain the coordination number 9, forming a three-dimensional extended lattice. The heavier counterparts exhibit the coordination number 8, and arrange as infinite columns of two crystallographically different LnO(8) polyhedra, while extending along the "c" axis. These columns of LnO(8) polyhedra are surrounded and separated by six columns of sulfate ions, also elongating in the "c" direction. The rigid sulfate entities seem to obstruct the closing in of the lighter LnO(9) polyhedra, and show an inclining degree of torsion into the "ac" layers. The crystal lattice of the lighter 4f complexes can sufficiently withstand the tension buildup, caused by the decreasing Ln(3+) radius, up to Gd(OH)SO(4). The energy profile of this structural arrangement then seems to exceed levels at which this structure type is favorable. The lattice arrangement of the heavier Ln-analogues seems to offer a lower energy profile. This appears to be the preferred arrangement for the heavier lanthanide hydroxysulfates, whose crystal lattice exhibits more flexibility, as the coordination sphere of these analogues is less crowded. The IR absorbance frequencies of the hydroxide ligands correlate as a function of the Ln(3+) ionic radius. This corresponds well with the X-ray single
Energy Technology Data Exchange (ETDEWEB)
Gandhi, P.J.; Murthy, Z.V.P. [Chemical Engineering Department, S.V. National Institute of Technology, Surat, Gujarat (India); Pati, R.K. [Quantitative Methods and Operations Management, Indian Institute of Management, Kozhikode, Kerala (India)
2012-01-15
Taguchi method is widely used by the engineers and researchers across the globe for optimization of process parameters in view of cost, economy and time. Ultrasound based sonication process was used for deriving the nano-crystals of sirolimus in a narrow range. Seven critical process parameters with three levels were optimized with L{sub 18} array design. Crystal size analysis with its zeta potential measured and found that the crystals derived are stable in nature. Also SEM analysis carried out to know size and shape of the crystals and found that the crystals obtained are spherical in nature. Purity of the crystals derived checked with the help of melting point, TLC and HPLC procedures. Characterization of nano-crystals made with Fourier transform infrared spectroscopy and X-ray diffraction analysis. Correlation between the zeta potential and crystal size has been established with the help of scientific and statistical methods. Detailed statistical analysis such as t -test, regression and descriptive statistics of the results has been carried out to explore further information and interactions of process parameters. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Orientational order parameter studies in two symmetric dimeric liquid crystals - an optical study
Pardhasaradhi, P.; Datta Prasad, P. V.; Madhavi Latha, D.; Pisipati, V. G. K. M.; Padmaja Rani, G.
2012-12-01
The optical technique developed by [W. Kuczynski, B. Zywucki, and J. Malecki, Determination of orientational order parameter in various liquid-crystalline phases, Mol. Cryst. Liq. Cryst. 381 (2002), pp. 1-19; B.J. Zywucki and W. Kuczynski, IEEE transactions on optical phenomena - The orientational order in nematic liquid crystals from birefringence measurements, Dielectr. Electr. Insul. 8 (2001), pp. 512-515] is fabricated and used to determine the orientational order parameter in two dimeric liquid crystalline compounds nematic and SmA phases of α,ω-bis(4-alkylanilinebenzylidene-4‧-oxy)alkane (m.OnO.m) homologous series. The compounds studied are 5.O8O.5 and 5.O10O.5 which exhibit nematic and SmA, and nematic phases, respectively. The orientational order parameter in both the phases of nematic and SmA phases of the compound one and the nematic phase of the compound two are obtained using the principle of Newton's rings which gives directly the birefringence, δn of the liquid crystal dimer. The merits of the technique used are presented over the conventional techniques for the determination of orientational order parameter. The results for the two compounds are compared with those values estimated from n e, n o and density using the two internal field models due to Vuks and Neugebauer applicable to nematic phase.
An effective packing density of binary cubic crystals
Eremin, I. E.; Eremina, V. V.; Sychev, M. S.; Moiseenko, V. G.
2015-04-01
The methodology of effective macroscopic calculation of numerical values of internuclear distances in binary crystals of a cubic crystal system is based on the use of coefficients of the structural packing density of the crystal lattice. The possibility of combining the reference data on the main physicochemical parameters of the substance is implemented by synthesis of the corresponding mathematical models.
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.
Gaonkar, Amita; Murudkar, Vrishali; Deshpande, V. D.
2016-05-01
Polyethylene terephthalate (PET) and Nucleated PET/ multi-walled carbon nanotubes (MWCNTs) nanocomposites with different MWCNTs loadings were prepared by melt compounding. The influence of the addition of MWCNTs and precipitated PET (p-PET) on the morphology and thermal properties of the nanocomposites was investigated. From Transmission Electronic Microscopy (TEM) and Wide angle X-Ray diffraction (WAXD) study, it can be clearly seen that nanocomposites with low MWCNTs contents (0.1 wt. %) get better MWCNTs dispersion than higher MWCNT loading. Comparing with PET, nucleated PET nanocomposite with 0.1% MWCNT loading shows higher value of Lauritzen-Hoffman parameters U* and Kg evaluated using the differential isoconversional method. Crystallization regime transition temperature range shifts to higher temperature (208°C - 215°C) for nanocomposites. The presence of p-PET in addition of MWCNT, which act as good nucleating agent, enhanced the crystallization of PET through heterogeneous nucleation.
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 ident
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.
Investigations of EPR parameters for the trigonal Ti3+-Ti3+ pair in beryl crystal.
Wang, Fang; Zheng, Wen-Chen
2007-08-01
By using the complete diagonalization of energy matrix of 3d1 ions in trigonal symmetry, the EPR parameters (g factors g( parallel), g( perpendicular) and zero-field splitting D) of the trigonal Ti3+-Ti3+ pair in beryl crystal are calculated. In the calculations, the exchange interaction in the Ti3+-Ti3+ pair is taken as the perturbation and the local trigonal distortion in the defect center is considered. The results (which are in agreement with the experimental values) are discussed.
Crystal structure analysis of intermetallic compounds
Conner, R. A., Jr.; Downey, J. W.; Dwight, A. E.
1968-01-01
Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.
Senyshyn, A.; Oganov, A. R.; Vasylechko, L.; Ehrenberg, H.; Bismayer, U.; Berkowski, M.; Matkovskii, A.
2004-01-01
The structure of Nd0.75Sm0.25GaO3 was studied by high-resolution powder diffraction methods using conventional x-ray and synchrotron radiation in the temperature range 85-1173 K. The GdFeO3 structure type was confirmed for Nd0.75Sm0.25GaO3 in the temperature region investigated and no structural transitions were observed. The cell parameters show a monotonic and anisotropic increase with temperature. The interatomic potential was fitted using the GULP code. Using this potential, a self-consistent approximation following the Debye model was constructed from the elastic constants of the crystals. The total phonon DOS, its projections onto atomic species, heat capacity Cv, Grüneisen parameter ggr and thermal expansion coefficient agr were considered in the framework of quasiharmonic lattice dynamics and the Debye model. The shape of the phonon DOS calculated from lattice dynamics differs significantly from the respected Debye DOS. The rare earth, gallium and oxygen atoms dominate in different frequency regions of the phonon spectrum. The heat capacity is well reproduced by the Debye model below 100 K, where acoustic phonons play an important role and above 800 K when the classical limit is reached. Predicted values of Grüneisen parameter and thermal expansion coefficients in the frame of the Debye model are {\\sim } 35% too low. Therefore, the thermal properties of Nd0.75Sm0.25GaO3 cannot be explained by acoustic phonons only and hence, Nd0.75Sm0.25GaO3 cannot be described perfectly as a Debye-like solid with respect to its thermodynamic properties.
Energy Technology Data Exchange (ETDEWEB)
Senyshyn, A [Lviv Polytechnic National University, Bandera Street 12, 79013 Lviv (Ukraine); Oganov, A R [Laboratory of Crystallography, Department of Materials, ETH Zurich, CH-8092 Zurich (Switzerland); Vasylechko, L [Lviv Polytechnic National University, Bandera Street 12, 79013 Lviv (Ukraine); Ehrenberg, H [Darmstadt University of Technology, Institute for Materials Science, Petersenstrasse 23, D-64287 Darmstadt (Germany); Bismayer, U [Mineralogisch-Petrographisches Institut, Universitat Hamburg, Grindelallee 48, D-20146 Hamburg (Germany); Berkowski, M [Institute of Physics Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland); Matkovskii, A [Lviv Polytechnic National University, Bandera Street 12, 79013 Lviv (Ukraine)
2004-01-28
The structure of Nd{sub 0.75}Sm{sub 0.25}GaO{sub 3} was studied by high-resolution powder diffraction methods using conventional x-ray and synchrotron radiation in the temperature range 85 - 1173 K. The GdFeO{sub 3} structure type was confirmed for Nd{sub 0.75}Sm{sub 0.25}GaO{sub 3} in the temperature region investigated and no structural transitions were observed. The cell parameters show a monotonic and anisotropic increase with temperature. The interatomic potential was fitted using the GULP code. Using this potential, a self-consistent approximation following the Debye model was constructed from the elastic constants of the crystals. The total phonon DOS, its projections onto atomic species, heat capacity C{sub v}, Grueneisen parameter {gamma} and thermal expansion coefficient {alpha} were considered in the framework of quasiharmonic lattice dynamics and the Debye model. The shape of the phonon DOS calculated from lattice dynamics differs significantly from the respected Debye DOS. The rare earth, gallium and oxygen atoms dominate in different frequency regions of the phonon spectrum. The heat capacity is well reproduced by the Debye model below 100 K, where acoustic phonons play an important role and above 800 K when the classical limit is reached. Predicted values of Grueneisen parameter and thermal expansion coefficients in the frame of the Debye model are {approx} 35% too low. Therefore, the thermal properties of Nd{sub 0.75}Sm{sub 0.25}GaO{sub 3} cannot be explained by acoustic phonons only and hence, Nd{sub 0.75}Sm{sub 0.25}GaO{sub 3} cannot be described perfectly as a Debye-like solid with respect to its thermodynamic properties.
Energy Technology Data Exchange (ETDEWEB)
Taylor, Caitlin A.; Patel, Maulik K.; Aguiar, Jeffery A.; Zhang, Yanwen; Crespillo, Miguel L.; Wen, Juan; Xue, Haizhou; Wang, Yongqiang; Weber, William J.
2016-08-15
Pyrochlores have long been considered as potential candidates for advanced ceramic waste-forms for the immobilization of radioactive waste nuclides. This work provides evidence that Gd2Zr2O7, often considered the most radiation tolerant pyrochlore, could be susceptible to radiation damage in the form of bubble nucleation at the highest He doses expected over geological time. Ion irradiations were utilized to experimentally simulate the radiation damage and He accumulation produced by ..alpha..-decay. Samples were pre-damaged using 7 MeV Au3+ to induce the pyrochlore to defect-fluorite phase transformation, which would occur due to ..alpha..-recoil damage within several hundred years of storage in a Gd2Zr2O7 waste-form. These samples were then implanted to various He concentrations in order to study the long-term effects of He accumulation. Helium bubbles 1-3 nm in diameter were observed in TEM at a concentration of 4.6 at.% He. Some bubbles remained isolated, while others formed chains 10-30 nm in length parallel to the surface. GIXRD measurements showed lattice swelling after irradiating pristine Gd2Zr2O7 with 7 MeV Au3+ to a fluence of 2.2 x 1015 Au/cm2. An increase in lattice swelling was also measured after 2.2 x 1015 Au/cm2 + 2 x 1015 He/cm2 and 2.2 x 1015 Au/cm2 + 2 x 1016 He/cm2. A decrease in lattice swelling was measured after irradiation with 2.2 x 1015 Au/cm2 + 2 x 1017 He/cm2, the fluence where bubbles and bubble chains were observed in TEM. Bubble chains are thought to form in order to reduce lattice strain normal to the surface, which is produced by the Au and He irradiation damage.
Direct observation of lattice strain in Si1-xGex/Si crystals using planar channeling patterns
Breese, MBH; deKerckhove, DG; King, PJC; Smulders, PJM
1997-01-01
This paper describes the direct observation of lattice strain in channeling patterns produced by 3 MeV protons transmitted through strained Si1-xGex/Si bilayers close to planar channeling directions. Blocking lines arising from each layer can be separately resolved at certain alignments, whereas onl
Tardif, X.; Sobotka, V.; Boyard, N.; Delaunay, D.
2011-05-01
Injection molding is the most widely used process in the plastic industry. In the case of semi-crystalline polymer, crystallization kinetics impacts directly the quality of the piece, both on dimensional and mechanical aspects. The characterization of these kinetics is therefore of primary importance to model the process, in particular during the cooling phase. To be representative, this characterization must be carried out under conditions as close as possible to those encountered in the process: high pressure, high cooling rate, shearing, and potential presence of fibers. However, conventional apparatus such as the differential scanning calorimeter do not allow to reach these conditions. A PVTα apparatus, initially developed in the laboratory for the characterization of thermoset composites, was adapted to identify the crystallization kinetics. The aim of the presented study is to demonstrate the feasibility of the identification. This device allows the molding of a circular sample of 40 mm diameter and 6 mm thick by controlling the applied pressure on the sample and the temperature field on its surfaces. This mold is designed such as heat transfer is 1D within the thickness of the sample. It is equipped with two heat flux sensors to determine the average crystallization rate through the thickness and a displacement sensor for the determination of the volume change. The heat transfer problem between the polymer and the molding cavity is modeled by using a 1D conduction problem with a moving boundary, in which the control volume is a uniform temperature disk with a variable volume, and coupled to a crystallization kinetic model. An inverse method is used to identify the parameters of the crystallization kinetic model by minimizing an objective function based on the difference between the evolutions of the experimental and computed volume of the sample. The first validation of this methodology was to compare the kinetic parameters identified with this apparatus
Calculated crystal-field parameters for rare-earth impurities in noble metals
Steinbeck, Lutz; Richter, Manuel; Eschrig, Helmut; Nitzsche, Ulrike
1994-06-01
From first-principles density-functional calculations of the charge distribution the crystal-field (CF) parameters for 4f states of Er and Dy impurities in Ag and Au have been evaluated. The calculations are based on an optimized linear combination of atomic orbitals scheme, where the local-density approximation (LDA) is used for the conduction-electron states, while the localized rare-earth 4f states are treated as ``open core shell.'' As the 4f localization cannot be properly described within LDA, a self-interaction correction for the 4f states is included. In this way, any artificial constraints on the 4f charge density employed in earlier first-principles CF calculations are avoided. The calculated CF parameters agree well with recent neutron scattering data.
REFINEMENT OF THE CRYSTAL STRUCTURE OF GUANIDINIUM ALUMINUM SULFATE HEXAHYDRATE.
FERROELECTRIC CRYSTALS, * CRYSTAL STRUCTURE ), (*GUANIDINES, CRYSTAL STRUCTURE ), (*ALUMINUM COMPOUNDS, CRYSTAL STRUCTURE ), SULFATES, HYDRATES, X RAY DIFFRACTION, CHROMIUM COMPOUNDS, CRYSTAL LATTICES, CHEMICAL BONDS
Satoh, Katsuhiko
2013-08-28
The thermodynamic scaling of molecular dynamic properties of rotation and thermodynamic parameters in a nematic phase was investigated by a molecular dynamic simulation using the Gay-Berne potential. A master curve for the relaxation time of flip-flop motion was obtained using thermodynamic scaling, and the dynamic property could be solely expressed as a function of TV(γτ) , where T and V are the temperature and volume, respectively. The scaling parameter γτ was in excellent agreement with the thermodynamic parameter Γ, which is the logarithm of the slope of a line plotted for the temperature and volume at constant P2. This line was fairly linear, and as good as the line for p-azoxyanisole or using the highly ordered small cluster model. The equivalence relation between Γ and γ(τ) was compared with results obtained from the highly ordered small cluster model. The possibility of adapting the molecular model for the thermodynamic scaling of other dynamic rotational properties was also explored. The rotational diffusion constant and rotational viscosity coefficients, which were calculated using established theoretical and experimental expressions, were rescaled onto master curves with the same scaling parameters. The simulation illustrates the universal nature of the equivalence relation for liquid crystals.
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Walter, U.; Holland-Moritz, E.
1981-12-01
The LLW-parameters x and W of dilute rare earth impurities (RE = Pr, Nd, Tb, Dy, Ho, Er, Tm; c approx. equal to 0.05) in the cubic matrices YPd/sub 3/ and YAl/sub 2/ could be determined unequivocally in the crystal field scheme of Lea, Leask and Wolf by inelastic neutron scattering. The crystal field parameters derived from x and W are not consistent with the point charge model. The ratio of N(Esub(F))Jsub(ex) for the (REY)Al/sub 2/ extracted from the RE-linewidths correlates with the corresponding ratio extracted from their magnetic ordering temperatures.
Lijewski, S; Goslar, J; Hoffmann, S K
2006-07-05
The electron spin-lattice relaxation of Cu(2+) has been studied by the electron spin echo technique in the temperature range 4.2-115 K in triglycine sulfate (TGS) family crystals. Assuming that the relaxation is due to Raman relaxation processes the Debye temperature Θ(D) was determined as 190 K for TGS, 168 K for triglycine selenate (TGSe) and 179 K for triglycine fluoroberyllate (TGFB). We also calculated the Θ(D) values from the sound velocities derived from available elastic constants. The elastic Debye temperatures were found as 348 K for TGS, 288 K for TGSe and 372 K for TGFB. The results shown good agreement with specific heat data for TGS. The elastic Θ(D) are considerably larger than those determined from the Raman spin-lattice relaxation. The possible reasons for this discrepancy are discussed. We propose to use a modified expression describing two-phonon Raman relaxation with a single variable only (Θ(D)) after elimination of the sound velocity. Moreover, we show that the relaxation data can be fitted using the elastic Debye temperature value as a constant with an additional relaxation process contributing at low temperatures. This mechanism can be related to a local mode of the Cu(2+) defect in the host lattice. Electron paramagnetic resonance g-factors and hyperfine splitting were analysed in terms of the molecular orbital theory and the d-orbital energies and covalency factors of the Cu(gly)(2) complexes were found. Using the structural data and calculated orbital energies the spin-phonon coupling matrix element of the second-order Raman process was calculated as 553 cm(-1) for TGS, 742 cm(-1) for TGSe and 569 cm(-1) for TGFB.
Novel cell parameter determination of a twisted-nematic liquid crystal display
Institute of Scientific and Technical Information of China (English)
Huang Xia; Jing Hai; Fu Guo-Zhu
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.
Use of three-dimensional parameters in the analysis of crystal structures under compression
DEFF Research Database (Denmark)
Balic Zunic, Tonci
2007-01-01
Volume-related parameters of atomic coordinations are an important tool for the analysis of structural changes. Unlike usual tables of bond distances and angles they directly depict three-dimensional properties of coordination polyhedra, and in many instances give more profound structural...... 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...... that completely describe distortions of coordinations are the eccentricity, the asphericity Calculation of volumes of coordination polyhedra of any shape and their standard deviations can be programmed using the general expression for the volume of a tetrahedron based on the orthogonal coordinates of its vertices...
Neutral B-Meson Mixing Parameters in and beyond the SM with 2+1 Flavor Lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Bouchard, Chris M. [William-Mary Coll.; Freeland, Elizabeth [Art Inst. of Chicago; Bernard, C. W. [Washington U., St. Louis; Chang, Chia Cheng [Illinois U., Urbana; El-Khadra, Aida X [Illinois U., Urbana; Gámiz, M. Elvira [Granada U., Theor. Phys. Astrophys.; Kronfeld, A. S. [Munich, Tech. U.; Laiho, Jack [Syracuse U.; Van de Water, Ruth S. [Fermilab
2014-12-03
We report on the status of our calculation of the hadronic matrix elements for neutral $B$-meson mixing with asqtad sea and valence light quarks and using the Wilson clover action with the Fermilab interpretation for the $b$ quark. We calculate the matrix elements of all five local operators that contribute to neutral $B$-meson mixing both in and beyond the Standard Model. We use MILC ensembles with $N_f=2+1$ dynamical flavors at four different lattice spacings in the range $a \\approx 0.045$--$0.12$~fm, and with light sea-quark masses as low as 0.05 times the physical strange quark mass. We perform a combined chiral-continuum extrapolation including the so-called wrong-spin contributions in simultaneous fits to the matrix elements of the five operators. We present a complete systematic error budget and conclude with an outlook for obtaining final results from this analysis.
Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F
2012-02-14
The lattice cluster theory for solutions of telechelic polymer chains, developed in paper I, is applied to determine the enthalpy Δh(p) and entropy Δs(p) of self-assembly of linear telechelics and to evaluate the Flory-Huggins (FH) interaction parameter χ governing the phase behavior of these systems. Particular focus is placed on examining how these interaction variables depend on the composition of the solution, temperature, van der Waals and local "sticky" interaction energies, and the length of the individual telechelic chains. The FH interaction parameter χ is found to exhibit an entropy-enthalpy compensation effect between the "entropic" and "enthalpic" portions as either the composition or mass of the telechelic species is varied, providing unique theoretical insights into this commonly reported, yet, enigmatic phenomenon.
Crystal growth and structural analysis of zirconium sulphoselenide single crystals
Indian Academy of Sciences (India)
K R Patel; R D Vaidya; M S Dave; S G Patel
2008-08-01
A series of zirconium sulphoselenide (ZrSSe3–, where = 0, 0.5, 1, 1.5, 2, 2.5, 3) single crystals have been grown by chemical vapour transport technique using iodine as a transporting agent. The optimum condition for the growth of these crystals is given. The stoichiometry of the grown crystals were confirmed on the basis of energy dispersive analysis by X-ray (EDAX) and the structural characterization was accomplished by X-ray diffraction (XRD) studies. The crystals are found to possess monoclinic structure. The lattice parameters, volume, particle size and X-ray density have been carried out for these crystals. The effect of sulphur proportion on the lattice parameter, unit cell volume and X-ray density in the series of ZrSSe3– single crystals have been studied and found to decrease in all these parameters with rise in sulphur proportion. The grown crystals were examined under optical zoom microscope for their surface topography study. Hall effect measurements were carried out on grown crystals at room temperature. The negative value of Hall coefficient implies that these crystals are -type in nature. The conductivity is found to decrease with increase of sulphur content in the ZrSSe3– series. The electrical resistivity parallel to c-axis as well as perpendicular to -axis have been carried out in the temperature range 303–423 K. The results obtained are discussed in detail.
Synthesis, Crystal Structure, and Characterization of a New Organic-Inorganic Hybrid Material:
Hela Ferjani; Habib Boughzala; Ahmed Driss
2013-01-01
The title compound is an organic-inorganic hybrid material. The single crystal X-ray diffraction investigation reveals that the studied compound crystallizes in the orthorhombic system, space group Pbca with the following lattice parameters: (4) Å, (3) Å, (6) Å, and . The crystal lattice is composed of a discrete anion surrounded by piperazinium cations, chlorine anions, and water molecules. Complex hydrogen bonding interactions between , , organic cations, and water molecules form a thre...
Optimization of control parameters of CdZnTe ACRT-Bridgman single crystal growth
Institute of Scientific and Technical Information of China (English)
无
2004-01-01
［1］Kennedey, J. J., Amirtharaj, P. M., Boyd, P. R. Et al., Growth and characterization of Cd1-xZnxTe and Hg1-yZnyTe, J. Cryst. Growth, 1988, 86: 93-99.［2］Tanaka, A., Masa, Y., Seto, S. et al., Zinc and selenium co-doped CdTe substrates lattice matched to HgCdTe, J. Cryst. Growth, 1989, 94: 166-170.［3］Sen, S., Stanard, J. E., Developments in the bulk growth of Cd1-xZnxTe for substrates, Prog. Crystal Growth and Charact., 1994, 29: 253-273.［4］Azoulay, M., Rotter, S., Gafni, G. et al., Zinc segregation in CdZnTe grown under Cd/Zn partial pressure control, J. Cryst. Growth, 1992, 117: 276-280.［5］Lee, T. S., Lee, S. B., Kim, J. M. et al., Vertical Bridgman techniques to homogenize zinc composition of CdZnTe substrates, J. Electronic Materials, 1995, 24: 1057-1059.［6］Mühlberg, M., Rudolph, P., Genzel, C. Et al., Crystalline and chemical quality of CdTe and Cd1-xZnxTe grown by the Bridgman method in low temperature gradients, J. Cryst. Growth, 1990, 101: 275-280.［7］Cheuvart, P., El-Hanani, U., Schneider, D. et al., CdTe and CdZnTe crystal growth by horizontal Bridgman technique, J. Cryst. Growth, 1990, 101: 270-274.［8］Lu, Y. C., Shiau, J. J., Fiegelson, R. S. et al., Effect of vibrational stirring on the quality of Bridgman-grown CdTe, J. Cryst. Growth, 1990, 102: 807-813.［9］Butler, J. F., Doty, F. P., Apotovsky, B. Et al., γ-ray and X-ray detectors manufactured from Cd1-xZnxTe grown by a high-pressure Bridgman method, Mater. Sci. & Eng. B, 1993, 16: 291-295.［10］Capper, P., The role of accelerated crucible rotation in the growth of Hg1-xCdxTe and CdTe/CdZnTe, Prog. Crystal Growth and Charact., 1994, 28: 1-55.［11］Schulz-Dubois, E. O., Accelerated crucible rotation: hydrodynamics and stirring effect, J. Cryst. Growth, 1971, 12: 81-87.［12］Capper, P., Gosney, J. J. G., Jones, C. L. et al., Fluid flows in tall narrow containers by ACRT, Journal of Electronic Materials, 1986 15(6): 361-370.［13］Distanov, V. E., Kirdyashkin, A
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.
Chandran, Senthilkumar; Jagan, R.; Paulraj, Rajesh; Ramasamy, P.
2015-10-01
Metal-organic bis(hydrogenmaleate)-Co(II) tetrahydrate single crystals have been grown by slow evaporation solution growth technique at room temperature. The crystal structure and the unit cell parameters were analyzed from the X-ray diffraction studies. Single-crystal X-ray diffraction analyses reveal that the grown crystal belongs to triclinic system with the space group P-1. Functional groups in bis(hydrogenmaleate)-Co(II) tetrahydrate were identified by Fourier transform infrared spectral analysis. The peak observed at 663 cm-1 is assigned to the (Co-O) stretching vibrations. The optical transmission of the crystal was studied by UV-vis-NIR spectral analysis. The photoluminescence emission studies were carried out for the title compound in a wide wavelength range between 350 nm and 550 nm at 303 K. Mechanical strength was tested by Vickers microhardness test. The laser damage threshold value has been determined using Nd:YAG laser operating at 1064 nm. At various frequencies and temperatures the dielectric behavior of the material was investigated. Solid state parameters such as plasma energy, Penn gap, Fermi energy and electronic polarizability were evaluated. Photoconductivity measurements were carried out for the grown crystal in the presence of DC electric field at room temperature. Thermal stability and decomposition of the crystal were studied by TG-DTA. The weight loss of the title compound occurs in different steps.
DEFF Research Database (Denmark)
Waskowska, A.; Gerward, Leif; Olsen, J.S.
2008-01-01
to occur at the same temperature as the magnetic transition, T-c = 130 K, which also is the same T-c as for the parent crystal CdCr2Se4. The low temperature phase has been described in orthorhombic space group Fddd. For In admixture, a structural transition occurs in the paramagnetic state at about T...
Dudka, A. P.; Smirnova, E. S.; Verin, I. A.; Bolotina, N. B.
2017-07-01
A technique has been developed to refine the unit-cell parameters of single crystals with minimization of the influence of instrumental errors on the result. The corresponding computational procedure HuberUB is added to the software package of Huber-5042 diffractometer with a point detector and closedcycle helium cryostat Displex DE-202. The parameters of unit cell, its orientation, the goniometer zero angles, the sample eccentricity, the distances in the goniometer, and the radiation wavelength were refined by the nonlinear least-squares method, which allows imposition of constraints on the unit-cell parameters, depending on the crystal symmetry. The technique is approved on a LuB12 single crystal. The unit-cell parameters are determined in a temperature range of 20-295 K, with an absolute error not larger than 0.0004 Å (the relative error is of 5 × 10-5). The estimates of the unit-cell parameters obtained by the proposed method are evidenced to be unbiased. Some specific features of the behavior of parameters in the ranges of 120-140 and 20-50 K are revealed, which correlate with the anomalies of the physical properties of the crystal.
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)
Chandran, Senthilkumar [Centre for Crystal Growth, Department of Physics, SSN College of Engineering, Kalavakkam 603110 (India); Jagan, R. [Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036 (India); Paulraj, Rajesh, E-mail: rajeshp@ssn.edu.in [Centre for Crystal Growth, Department of Physics, SSN College of Engineering, Kalavakkam 603110 (India); Ramasamy, P. [Centre for Crystal Growth, Department of Physics, SSN College of Engineering, Kalavakkam 603110 (India)
2015-10-15
Metal-organic bis(hydrogenmaleate)-Co(II) tetrahydrate single crystals have been grown by slow evaporation solution growth technique at room temperature. The crystal structure and the unit cell parameters were analyzed from the X-ray diffraction studies. Single-crystal X-ray diffraction analyses reveal that the grown crystal belongs to triclinic system with the space group P-1. Functional groups in bis(hydrogenmaleate)-Co(II) tetrahydrate were identified by Fourier transform infrared spectral analysis. The peak observed at 663 cm{sup −1} is assigned to the (Co–O) stretching vibrations. The optical transmission of the crystal was studied by UV–vis–NIR spectral analysis. The photoluminescence emission studies were carried out for the title compound in a wide wavelength range between 350 nm and 550 nm at 303 K. Mechanical strength was tested by Vickers microhardness test. The laser damage threshold value has been determined using Nd:YAG laser operating at 1064 nm. At various frequencies and temperatures the dielectric behavior of the material was investigated. Solid state parameters such as plasma energy, Penn gap, Fermi energy and electronic polarizability were evaluated. Photoconductivity measurements were carried out for the grown crystal in the presence of DC electric field at room temperature. Thermal stability and decomposition of the crystal were studied by TG–DTA. The weight loss of the title compound occurs in different steps. - Graphical abstract: Molecular structure of the bis(hydrogenmaleate)-Co(II) tetrahydrate drawn at 40% ellipsoid probability level. - Highlights: • Bis(hydrogenmaleate)-Co(II) tetrahydrate single crystal is grown by slow evaporation method. • Structural and optical properties were discussed. • The title complex crystal is thermally stable up to 91 °C. • Plasma energy, Fermi energy and electronic polarizability are evaluated. • It exhibits positive photoconductivity.
Wang, Qi; Sun, Shanshan; Zhang, Xiao; Pang, Fei; Lei, Hechang
2016-08-01
The anomalous Hall effect (AHE) is investigated for a ferromagnetic Fe3Sn2 single crystal with a geometrically frustrated kagome bilayer of Fe. The scaling behavior between anomalous Hall resistivity ρxy A and longitudinal resistivity ρx x is quadratic and further analysis implies that the AHE in the Fe3Sn2 single crystal should be dominated by the intrinsic Karplus-Luttinger mechanism rather than extrinsic skew-scattering or side-jump mechanisms. Moreover, there is a sudden jump of anomalous Hall conductivity σxy A appearing at about 100 K where the spin-reorientation transition from the c axis to the a b plane is completed. This change of σxy A might be related to the evolution of the Fermi surface induced by the spin-reorientation transition.
Kutluay, Sinan; Şahin, Ömer; Ceyhan, A. Abdullah; İzgi, M. Sait
2017-06-01
In crystallization studies, newly developed technologies, such as Focused Beam Reflectance Measurement (FBRM) and Particle Vision and Measurement (PVM) are applied for determining on-line monitoring of a representation of the Chord Length Distribution (CLD) and observe the photographs of crystals respectively; moreover recently they are widely used. Properly installed, the FBRM ensures on-line determination of the CLD, which is statistically associated to the Crystal Size Distribution (CSD). In industrial crystallization, CSD and mean crystal size as well as external habit and internal structure are important characteristics for further use of the crystals. In this paper, the effect of residence time, stirring speed, feeding rate, supersaturation level and the polyelectrolytes such as anionic polyacrylamide (APAM) and non-ionic polyacrylamide (NPAM) on the CLD as well as the shape of boric acid crystals were investigated by using the FBRM G600 and the PVM V819 probes respectively in an MSMPR (Mixed Suspension Mixed Product Removal) crystallizer. The CSD and kinetic data were determined experimentally using continuous MSMPR crystallizer running at steady state. The population density of nuclei, the nucleation rate and the growth rate were determined from the experimental population balance distribution when the steady state was reached.
Energy Technology Data Exchange (ETDEWEB)
Archana, P. S.; Gupta, Arunava [Department of Chemistry, University of Alabama, 250 Hackberry Lane, Shelby hall, Tuscaloosa 35401 Alabama (United States); Yusoff, Mashitah M.; Jose, Rajan, E-mail: rjose@ump.edu.my [Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang, 26300 Kuantan (Malaysia)
2014-10-13
Zirconium (Zr) is doped up to 5 at. % in anatase TiO{sub 2} nanowires by electrospinning and used as working electrode in dye-sensitized solar cells. Variations observed in the photovoltaic parameters were correlated by electrochemical impedance spectroscopy, open circuit voltage decay, and X-ray diffraction measurements. Results show that homovalent substitution of Zr in TiO{sub 2} increased the chemical capacitance and electron diffusion coefficient which in turn decreased charge transport resistance and charge transit time. However, lattice strain due to size mismatch between the Zr{sup 4+} and Ti{sup 4+} ions decreased open circuit voltage and fill factor thereby setting a trade-off between doping concentration and photovoltaic properties.
Nastishin, Yu A; Liu, H; Schneider, T; Nazarenko, V; Vasyuta, R; Shiyanovskii, S V; Lavrentovich, O D
2005-10-01
We report on the optical properties of the nematic (N) phase formed by lyotropic chromonic liquid crystals (LCLCs) in well aligned planar samples. LCLCs belong to a broad class of materials formed by one-dimensional molecular self-assembly and are similar to other systems such as "living polymers" and "wormlike micelles." We study three water soluble LCLC forming materials: disodium chromoglycate, a derivative of indanthrone called Blue 27, and a derivative of perylene called Violet 20. The individual molecules have a planklike shape and assemble into rodlike aggregates that form the phase once the concentration exceeds about 0.1 M. The uniform surface alignment of the N phase is achieved by buffed polyimide layers. According to the light absorption anisotropy data, the molecular planes are on average perpendicular to the aggregate axes and thus to the nematic director. We determined the birefringence of these materials in the N and biphasic N-isotropic (I) regions and found it to be negative and significantly lower in the absolute value as compared to the birefringence of typical thermotropic low-molecular-weight nematic materials. In the absorbing materials Blue 27 and Violet 20, the wavelength dependence of birefringence is nonmonotonic because of the effect of anomalous dispersion near the absorption bands. We describe positive and negative tactoids formed as the nuclei of the new phase in the biphasic N-I region (which is wide in all three materials studied). Finally, we determined the scalar order parameter of the phase of Blue 27 and found it to be relatively high, in the range 0.72-0.79, which puts the finding into the domain of general validity of the Onsager model. However, the observed temperature dependence of the scalar order parameter points to the importance of factors not accounted for in the athermal Onsager model, such as interaggregate interactions and the temperature dependence of the aggregate length.
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.
Competing magnetic ground states and their coupling to the crystal lattice in CuFe2Ge2
May, Andrew F.; Calder, Stuart; Parker, David S.; Sales, Brian C.; McGuire, Michael A.
2016-01-01
Identifying and characterizing systems with coupled and competing interactions is central to the development of physical models that can accurately describe and predict emergent behavior in condensed matter systems. This work demonstrates that the metallic compound CuFe2Ge2 has competing magnetic ground states, which are shown to be strongly coupled to the lattice and easily manipulated using temperature and applied magnetic fields. Temperature-dependent magnetization M measurements reveal a ferromagnetic-like onset at 228 (1) K and a broad maximum in M near 180 K. Powder neutron diffraction confirms antiferromagnetic ordering below TN ≈ 175 K, and an incommensurate spin density wave is observed below ≈125 K. Coupled with the small refined moments (0.5–1 μB/Fe), this provides a picture of itinerant magnetism in CuFe2Ge2. The neutron diffraction data also reveal a coexistence of two magnetic phases that further highlights the near-degeneracy of various magnetic states. These results demonstrate that the ground state in CuFe2Ge2 can be easily manipulated by external forces, making it of particular interest for doping, pressure, and further theoretical studies. PMID:27739477
Scaling of crystal field parameters between Pd{sub 2}REIn and Pd{sub 2}RESn
Energy Technology Data Exchange (ETDEWEB)
Babateen, M. [Department of Physics, Loughborough University of Technology, Loughborough, Leics. LE11 3TU (United Kingdom); Neumann, K.U. [Department of Physics, Loughborough University of Technology, Loughborough, Leics. LE11 3TU (United Kingdom); Ziebeck, K.R.A. [Department of Physics, Loughborough University of Technology, Loughborough, Leics. LE11 3TU (United Kingdom)
1995-02-09
Experimentally it is found that crystal field (CF) parameters between the same rare earth compounds in the alloy series Pd{sub 2}REIn and Pd{sub 2}RESn (RE=rare earth element) exhibit scaling properties. A phenomenological model is put forward to explain this observation. ((orig.)).
Indian Academy of Sciences (India)
S Sindhu; C S Menon
2006-09-01
The generalized Grüneisen parameters ($_{j}^{'}$) and ($_{j}^{''}$) for cadmium and zirconium were calculated from the second- and third-order elastic constants to determine the low temperature limit of the volume thermal expansion of these metals of hexagonal symmetry. The low temperature limit of cadmium and zirconium was calculated to be positive values indicating a positive volume expansion down to 0 K even though many Grüneisen gammas were found to be negative.
Fermi Surface and Order Parameter Driven Vortex Lattice Structure Transitions in Twin-Free YBa2Cu3O7
DEFF Research Database (Denmark)
White, J.S.; Hinkov, V.; Heslop, R.W.;
2009-01-01
fields. It is separated from a low-field hexagonal phase of different orientation and distortion by a first-order transition at 2.0(2) T that is probably driven by Fermi surface effects. We argue that another first-order transition at 6.7(2) T, into a rhombic structure with a distortion of opposite sign......, marks a crossover from a regime where Fermi surface anisotropy is dominant, to one where the VL structure and distortion is controlled by the order-parameter anisotropy....
Measuring parameters of large-aperture crystals used for generating optical harmonics
Energy Technology Data Exchange (ETDEWEB)
English, R. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hibbard, R. L. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Michie, R. B. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wegner, P. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Auerbach, J. M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Norton, M. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Summers, M. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Perfect, S. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
1999-02-23
The purpose of this project was to develop tools for understanding the influence of crystal quality and crystal mounting on harmonic-generation efficiency at high irradiance. Measuring the homogeneity of crystals interferometrically, making detailed physics calculations of conversion efficiency, performing finite- element modeling of mounted crystals, and designing a new optical metrology tool were key elements in obtaining that understanding. For this work, we used the following frequency-tripling scheme: type I second- harmonic generation followed by type II sum-frequency mixing of the residual fundamental and the second harmonic light. The doubler was potassium dihydrogen phosphate (KDP), and the tripler was deuterated KDP (KD*P). With this scheme, near-infrared light (1053 nm) can be frequency tripled (to 351 nm) at high efficiency (theoretically >90%) for high irradiance (>3 GW/cm²). Spatial variations in the birefringence of the large crystals studied here (37 to 41 cm square by about 1 cm thick) imply that the ideal phase-matching orientation of the crystal with respect to the incident laser beam varies across the crystal. We have shown that phase-measuring interferometry can be used to measure these spatial variations. We observed transmitted wavefront differences between orthogonally polarized interferograms of {lambda}/50 to {lambda}/100, which correspond to index variations of order 10^{-6}. On some plates that we measured, the standard deviation of angular errors is 22-23 µrad; this corresponds to a 1% reduction in efficiency. Because these conversion crystals are relatively thin, their surfaces are not flat (deviate by k2.5 urn from flat). A crystal is mounted against a precision-machined surface that supports the crystal on four edges. This mounting surface is not flat either (deviates by +2.5 µm from flat). A retaining flange presses a compliant element against the crystal. The load thus applied near the edges of the crystal surface holds
Energy Technology Data Exchange (ETDEWEB)
Dubinskiy, S. [École de technologie supérieure, 1100, Notre-Dame Street West, Montreal, Quebec H3C 1K3 (Canada); National University of Science and Technology “MISIS”, 4, Leninskiy prosp., Moscow 119049 (Russian Federation); Prokoshkin, S. [National University of Science and Technology “MISIS”, 4, Leninskiy prosp., Moscow 119049 (Russian Federation); Brailovski, V., E-mail: vladimir.brailovski@etsmtl.ca [École de technologie supérieure, 1100, Notre-Dame Street West, Montreal, Quebec H3C 1K3 (Canada); Inaekyan, K. [École de technologie supérieure, 1100, Notre-Dame Street West, Montreal, Quebec H3C 1K3 (Canada); Korotitskiy, A. [National University of Science and Technology “MISIS”, 4, Leninskiy prosp., Moscow 119049 (Russian Federation)
2014-02-15
Phase and structure transformations in biomedical Ti–21.8Nb–6.0Zr (TNZ) and Ti–19.7Nb–5.8Ta (TNT) shape memory alloys (at.%) under and without load in the − 150 to 100 °S temperature range are studied in situ using an original tensile module for a low-temperature chamber of an X-ray diffractometer. Alpha″- and beta-phase lattice parameters, the crystallographic resource of recovery strain, phase and structure transformation sequences, and microstress appearance and disappearance are examined, compared and discussed. For both alloys, the crystallographic resource of recovery strain decreases with temperature increase to become 4.5% for TNZ and 2.5% for TNT alloy (at RT). Loading at low temperatures leads to additional α″-phase formation and reorientation. Heating under load, as compared to strain-free heating, affects the reverse transformation sequence of both alloys in different ways. For TNZ alloy, strain-free heating results in simultaneous ω→β and α″→β transformations, whereas during heating under stress, they are sequential: β + ω→α″ precedes α″→β. For TNT alloy, strain-free heating results in reverse α″→β transformation, whereas during heating under stress, α″→β transformation is preceded by α″-phase reorientation. - Highlights: • Comparative in situ XRD analysis of Ti–Nb–Zr(Ta) shape memory alloys is realized. • Lattice parameters of β- and α″-phases are calculated in the − 150 to + 100 °C range. • The higher the temperature, the lower the α″→β transformation strain. • Loading at low temperatures results in α″-phase formation and reorientation. • Transformation sequences upon heating with and without loading are different.
Energy Technology Data Exchange (ETDEWEB)
Wen, Jun, E-mail: wenjunkd@mail.ustc.edu.cn [School of Physics and Electric Engineering, Anqing Normal University, Anqing 246011 (China); Department of Physics, University of Science and Technology of China, Hefei 230026 (China); Reid, Michael F. [Department of Physics and Astronomy and MacDiarmid Institute for Advanced Materials and Nanotechnology, University of Canterbury, PB4800 Christchurch (New Zealand); Ning, Lixin [Department of Physics, Anhui Normal University, Wuhu 241000 (China); Zhang, Jie [School of Physics and Electric Engineering, Anqing Normal University, Anqing 246011 (China); Zhang, Yongfan [Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002 (China); Duan, Chang-Kui; Yin, Min [Department of Physics, University of Science and Technology of China, Hefei 230026 (China)
2014-08-01
Wavefunction-based ab-initio calculations of the electric-dipole moments of 4f{sup N}–4f{sup N} transitions of lanthanide ions are performed to extract the A{sub tp}{sup λ} intensity parameters. The extraction method is an extension of our earlier calculations of crystal-field (CF) parameters for lanthanide ions in crystals. The CASSCF/RASSI-SO (Complete-Active-Space Self-Consistent-Field/Restricted-Active-Space State-Interaction Spin-Orbit) calculations have been carried out on the chosen model system of CaF{sub 2}: Ce{sup 3+} with an interstitial fluoride ion (F{sub i}{sup −}) on z-axis (Ce{sup 3+} ion occupying the C{sub 4v} symmetry site). In consideration of the site symmetry and the coordination situation of Ce{sup 3+} ion at C{sub 4v} site in CaF{sub 2} as well as the superposition model (SM), the calculated intensity parameters for Ce{sup 3+} ion can be classified into three categories, and detailed discussions are then given. - Highlights: • Extraction of transition intensity parameters from ab-initio calculations. • CASSCF/RASSI-SO calculations are performed for Ce{sup 3+}-doped CaF{sub 2} crystal (C{sub 4v} case). • Extracted parameters are analyzed and compared with experiment and other calculation.
Feng, W. L.; Han, Z.; Zhong, Y. C.
In this paper, the crystal field (CF) levels and spin-Hamiltonian (SH) parameters (g factors g∥ and g⊥ and hyperfine structure constants A∥ and A⊥) of the rare-earth ion Yb3+ in lithium yttrium fluoride crystals are calculated under D2d point symmetry assumption. Two main methods are used in the calculation to study the SH parameters: one is the perturbation theory method and the other is the complete diagonalization (energy matrix) method (CDM). Comparing the calculated results with the experimental data, we can see that the CDM is more effective to calculate the SH parameters. In addition, the CF J-mixing of all excited-state multiplets into the ground-state multiplet 2F7/2 is considered. The validity of the calculated results is discussed.
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.
Perlovich, German L; Volkova, Tatyana V; Bauer-Brandl, Annette
2006-07-01
Temperature dependencies of saturated vapor pressure and heat capacities for the 2-, 3-, and 4-hydroxybenzoic acids were measured and thermodynamic functions of sublimation calculated (2-hydroxybenzoic acid: DeltaG(sub) (298) = 38.5 kJ/mol; DeltaH(sub) (298) = 96.6 +/- 0.8 kJ/mol; DeltaS(sub) (298) = 191 +/- 3 J/mol . K; 3-hydroxybenzoic acid: DeltaG(sub) (298) = 50.6 kJ/mol; DeltaH(sub) (298) = 105.2 +/- 0.8 kJ/mol; DeltaS(sub) (298) = 180 +/- 2 J/mol . K; 4-hydroxybenzoic acid: DeltaG(sub) (298) = 55.0 kJ/mol; DeltaH(sub) (298) = 113.3 +/- 0.7 kJ/mol; DeltaS(sub) (298) = 193 +/- 2 J/mol . K). Analysis of crystal lattice packing energies based on geometry optimization of the molecules in the crystal using diffraction data and the program Dmol(3) was carried out. The energetic contributions of van der Waals, Coulombic, and hydrogen bond terms to the total packing energy were analyzed. The fraction of hydrogen bond energy in the packing energy increases as: 3-hydroxybenzoic (29.7%) Enthalpies of evaporation were estimated from enthalpies of sublimation and fusion. Temperature dependencies of the solubility in n-octanol and n-hexane were measured. The thermodynamic functions of solubility and solvation processes were deduced. Specific and nonspecific solvation terms were distinguished using the transfer from the "inert" n-hexane to the other solvents. The transfer of the molecules from water to n-octanol is enthalpy driven process.
Energy Technology Data Exchange (ETDEWEB)
Tanaka, S; Moriya, H; Tsuchiura, H; Sakuma, A [Department of Applied Physics, Tohoku University, Sendai 980-8579 (Japan); Divis, M [Department of Condensed Matter, Charles University, FMF, Prague (Czech Republic); Novak, P, E-mail: tanaka@olive.apph.tohoku.ac.jp [Institute of Physics of ASCR, Cukrovarnicka 10, 162 53 Prague 6 (Czech Republic)
2011-01-01
We study the electronic structures of crystalline Nd{sub 2}Fe{sub 14}B, Dy{sub 2}Fe{sub 14}B and Dy-doped Nd-Fe-B, and estimate the crystal field parameter A{sup 0}{sub 2}(r{sup 2}) of the rare earth ions of these systems based on the first principles calculations. We find that the crystal field of the Dy ions is appreciably insensitive to its crystallographic location than that of Nd ions.
Chakrabarti, J; Bagchi, B; Chakrabarti, Jayprokas; Basu, Asis; Bagchi, Bijon
2000-01-01
Fermions on the lattice have bosonic excitations generated from the underlying periodic background. These, the lattice bosons, arise near the empty band or when the bands are nearly full. They do not depend on the nature of the interactions and exist for any fermion-fermion coupling. We discuss these lattice boson solutions for the Dirac Hamiltonian.
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.
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.
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)
Crystal structure and order parameters in the phase transition of antiferroelectric PbZrO sub 3
Fujishita, H; Tanaka, S; Ogawaguchi, A; Katano, S
2003-01-01
X-ray and neutron diffraction and dielectric measurements were performed for the antiferroelectric phase of PbZrO sub 3. The antiferroelectric SIGMA sub 3 (TO) and the R sub 2 sub 5 superlattice-reflection intensities, and the pseudo-tetragonal lattice distortion of the perovskite sublattice showed the same temperature dependence below room temperature, showing a saturation below about 60 K. Above room temperature, however, they showed rather different temperature dependences. These temperature dependences can be well described by the free energy based on a group theoretical method, which includes a quantum effect. The atomic shifts do not necessarily conform to a simple concept of order parameter in soft mode condensation. However the antiferroelectric phase transition can be understood by the phenomenological theory for coupled order parameters if applied over the whole temperature region. (author)
Equivalence classes of Fibonacci lattices and their similarity properties
Lo Gullo, N.; Vittadello, L.; Bazzan, M.; Dell'Anna, L.
2016-08-01
We investigate, theoretically and experimentally, the properties of Fibonacci lattices with arbitrary spacings. Different from periodic structures, the reciprocal lattice and the dynamical properties of Fibonacci lattices depend strongly on the lengths of their lattice parameters, even if the sequence of long and short segment, the Fibonacci string, is the same. In this work we show that by exploiting a self-similarity property of Fibonacci strings under a suitable composition rule, it is possible to define equivalence classes of Fibonacci lattices. We show that the diffraction patterns generated by Fibonacci lattices belonging to the same equivalence class can be rescaled to a common pattern of strong diffraction peaks thus giving to this classification a precise meaning. Furthermore we show that, through the gap labeling theorem, gaps in the energy spectra of Fibonacci crystals belonging to the same class can be labeled by the same momenta (up to a proper rescaling) and that the larger gaps correspond to the strong peaks of the diffraction spectra. This observation makes the definition of equivalence classes meaningful also for the spectral and therefore dynamical and thermodynamical properties of quasicrystals. Our results apply to the more general class of quasiperiodic lattices for which similarity under a suitable deflation rule is in order.
THEORETICAL RESEARCH OF THE OPTICAL SPECTRA AND EPR PARAMETERS FOR Cs2NaYCl6:Dy3+ CRYSTAL
Dong, Hui-Ning; Dong, Meng-Ran; Li, Jin-Jin; Li, Deng-Feng; Zhang, Yi
2013-09-01
The calculated EPR parameters are in reasonable agreement with the observed values. The important material Cs2NaYCl6 doped with rare earth ions have received much attention because of its excellent optical and magnetic properties. Based on the superposition model, in this paper the crystal field energy levels, the electron paramagnetic resonance parameters g factors of Dy3+ and hyperfine structure constants of 161Dy3+ and 163Dy3+ isotopes in Cs2NaYCl6 crystal are studied by diagonalizing the 42 × 42 energy matrix. In the calculations, the contributions of various admixtures and interactions such as the J-mixing, the mixtures among the states with the same J-value, and the covalence are all considered. The calculated results are in reasonable agreement with the observed values. The results are discussed.
Quadratic nonlinear optical parameters of 7% MgO-doped LiNbO3 crystal
Kulyk, B.; Kapustianyk, V.; Figà, V.; Sahraoui, B.
2016-06-01
Pure and 7% MgO-doped lithium niobate (LiNbO3) single crystals were grown by the Czochralski technique. The shift of optical absorption edge in 7% MgO-doped crystal in direction of shorter wavelength compared to undoped crystal was observed. The second harmonic generation measurements of 7% MgO-doped LiNbO3 crystal were performed at room temperature by means of the rotational Maker fringe technique using Nd:YAG laser generating at 1064 nm in picoseconds regime. Experimentally obtained value of nonlinear optical coefficient d33 for 7% MgO-doped LiNbO3 was found to be less than for undoped crystal but higher than for 5% MgO-doped. I-type phase-matched second harmonic generation was achieved and the value of phase-matched angle was calculated. High quadratic nonlinearity together with tolerance to intensive laser irradiation makes 7% MgO-doped LiNbO3 crystal interesting for application in optoelectronics.
Institute of Scientific and Technical Information of China (English)
Faramarz E. Seraji; Mahnaz Rashidi; Vajieh Khasheie
2006-01-01
@@ Photonic crystal fibers (PCFs) with a stepped raised-core profile and one layer equally spaced holes in the cladding are analyzed. Using effective index method and considering a raised step refractive index difference between the index of the core and the effective index of the cladding, we improve the characteristic parameters such as numerical aperture and V-parameter, and reduce its bending loss to about one tenth of a conventional PCF. Implementing such a structure in PCFs may be one step forward to achieve low loss PCFs for communication applications.
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.
Energy Technology Data Exchange (ETDEWEB)
Manservisi, Sandro, E-mail: sandro.manservisi@unibo.it; Menghini, Filippo, E-mail: filippo.menghini3@unibo.it
2015-12-15
Highlights: • Turbulent heat transfer with a κ–ϵ–κ{sub θ}–ϵ{sub θ} turbulence model is investigated. • Numerical simulations with different pitch-to-diameter ratios are performed. • The results are compared with SED model and a few available experimental correlations. - Abstract: The study of heat transfer in heavy liquid metals has gained more attention in the last several years due to their applications in new advanced nuclear reactors. These fluids are characterized by low Prandtl numbers and a peculiar heat transfer that cannot be accurately reproduced with standard turbulence approximations, such as the Simple Eddy Diffusivity model (SED), commonly used in commercial codes. In this paper we report the results obtained for the SED and a more advanced κ–ϵ–κ{sub θ}–ϵ{sub θ} four parameter turbulence model for simulations in square lattice bare rod bundle geometries with different pitch-to-diameter ratios. We compare these numerical results with the available experimental data and correlations for the prediction of the Nusselt number.
Energy Technology Data Exchange (ETDEWEB)
Wei, Haoming; Jenderka, Marcus; Grundmann, Marius; Lorenz, Michael [Universitaet Leipzig, Institut fuer Experimentelle Physik II, Semiconductor Physics Group (Germany)
2015-09-15
LaNiO{sub 3} (LNO) thin films were grown using pulsed laser deposition. The c-axis, i.e., out-of-plane lattice parameter of the films was controlled reproducibly by using different substrate materials and by variation of oxygen partial pressure and growth temperature. The out-of-plane (c-axis) strain of LNO deposited on LaAlO{sub 3} with increasing oxygen pressure changed from positive to negative. All the films show an excellent metallic conductivity with positive resistivity temperature coefficient. Lowest resistivity was about 300 μΩ cm. At high and low temperatures, the resistivity is explained by electron-phonon scattering and electron-electron interaction, respectively. In addition, the resistivity shows a clear dependence on the c-axis strain of LNO films. With increasing strain, the resistivity increases. However, this effect is much more pronounced for negative c-axis strain. Strain-dependent resistivity of LNO films on LAO at the indicated measurement temperatures. The inset is a typical AFM image of the LNO film surface. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Heteroepitaxial growth modes with dislocations in a two-dimensional elastic lattice model
Katsuno, Hiroyasu; Uwaha, Makio; Saito, Yukio
2008-11-01
We study equilibrium shapes of adsorbate crystals by allowing a possibility of dislocations on an elastic substrate in a two-dimensional lattice model. The ground state energy is calculated numerically with the use of an elastic lattice Green's function. From the equilibrium shapes determined for various coverages, we infer the growth mode. As the misfit parameter increases, the growth mode changes from the Frank-van der Merwe (FM) to the Stranski-Krastanov (SK), further to the FM with dislocations for a parameter range of ordinary semiconductor materials. Conceivable growth modes such as the SK with dislocations appear in a parameter range between the SK and the FM with dislocations.
Energy Technology Data Exchange (ETDEWEB)
Ariponnammal, S.; Radhika, S. [Department of Physics, Gandhigram Rural Institute, Deemed University, Gandhigram - 624 302, Dindigul District, Tamil Nadu (India); Selva Vennila, R. [Department of Physics, Anna University, Chennai - 600 025 (India); Arumugam, S. [Department of Physics, Bharathidasan University, Trichy (India)
2005-09-01
The Bis Thiourea Cadmium Chloride (BTCC) crystals have been crystallized by slow evaporation technique. The lattice parameters of the grown crystals have been determined by the Energy dispersive x-ray diffraction technique (EDXRD) and the structure has been confirmed. The high pressure electrical resistivity study have been carried out on this crystal and the results have been reported here. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Lattice-Matched Semiconductor Layers on Single Crystalline Sapphire Substrate
Choi, Sang; King, Glen; Park, Yeonjoon
2009-01-01
SiGe is an important semiconductor alloy for high-speed field effect transistors (FETs), high-temperature thermoelectric devices, photovoltaic solar cells, and photon detectors. The growth of SiGe layer is difficult because SiGe alloys have different lattice constants from those of the common Si wafers, which leads to a high density of defects, including dislocations, micro-twins, cracks, and delaminations. This innovation utilizes newly developed rhombohedral epitaxy of cubic semiconductors on trigonal substrates in order to solve the lattice mismatch problem of SiGe by using trigonal single crystals like sapphire (Al2O3) as substrate to give a unique growth-orientation to the SiGe layer, which is automatically controlled at the interface upon sapphire (0001). This technology is different from previous silicon on insulator (SOI) or SGOI (SiGe on insulator) technologies that use amorphous SiO2 as the growth plane. A cubic semiconductor crystal is a special case of a rhombohedron with the inter-planar angle, alpha = 90 deg. With a mathematical transformation, all rhombohedrons can be described by trigonal crystal lattice structures. Therefore, all cubic lattice constants and crystal planes (hkl) s can be transformed into those of trigonal crystal parameters. These unique alignments enable a new opportunity of perfect lattice matching conditions, which can eliminate misfit dislocations. Previously, these atomic alignments were thought to be impossible or very difficult. With the invention of a new x-ray diffraction measurement method here, growth of cubic semiconductors on trigonal crystals became possible. This epitaxy and lattice-matching condition can be applied not only to SiGe (111)/sapphire (0001) substrate relations, but also to other crystal structures and other materials, including similar crystal structures which have pointgroup rotational symmetries by 120 because the cubic (111) direction has 120 rotational symmetry. The use of slightly miscut (less than
Hattori, Ken; Oi, Hideo; Tanaka, Kota; Kumagai, Tomohiro; Daimon, Hiroshi
2012-05-01
We have applied a three-dimensional (3D) reciprocal-lattice analysis method using a typical reflection high-energy electron diffraction (RHEED) system - all RHEED patterns in scanning sample-surface azimuth are converted into 3D reciprocal-lattice space. This analysis method can determine complex crystal orientations of nanoclusters, islands, and grains with multiple domains, which are difficult to obtain from a small number of non-converted two-dimensional RHEED patterns. For an Al-deposited Si(111) surface followed by annealing, we successfully determined new crystal orientations of Al grains: Al(001), Al(012) and Al(011) ∥ Si(111) with Al[100] ∥ Si. The typical acquisition time of 3D RHEED patterns is 10-20 min, which is shorter than that by a standard X-ray diffraction system with φ and ω scans for 3D reciprocal-lattice mapping. This is one of the advantages of this analysis method, in addition to the convenient observation of in situ vacuum-fabricated nanocrystals on substrate surfaces with high sensitivity.
Wang, Da-Wei; Zhu, Shi-Yao; Scully, Marlan O
2014-01-01
We show that the timed Dicke states of a collection of three-level atoms can form a tight-binding lattice in the momentum space. This lattice, coined the superradiance lattice (SL), can be constructed based on an electromagnetically induced transparency (EIT) system. For a one-dimensional SL, we need the coupling field of the EIT system to be a standing wave. The detuning between the two components of the standing wave introduces an effective electric field. The quantum behaviours of electrons in lattices, such as Bloch oscillations, Wannier-Stark ladders, Bloch band collapsing and dynamic localization can be observed in the SL. The SL can be extended to two, three and even higher dimensions where no analogous real space lattices exist and new physics are waiting to be explored.
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
Energy Technology Data Exchange (ETDEWEB)
Snyder, Chad R., E-mail: chad.snyder@nist.gov; Guttman, Charles M., E-mail: charles.guttman@nist.gov [Materials Science and Engineering Division, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899 (United States); Di Marzio, Edmund A., E-mail: edmund.dimarzio@nist.gov [Materials Science and Engineering Division, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899 (United States); Bio-Poly-Phase, 14205 Parkvale Road, Rockville, Maryland 20853 (United States)
2014-01-21
We extend the exact solutions of the Di Marzio-Rubin matrix method for the thermodynamic properties, including chain density, of a linear polymer molecule confined to walk on a lattice of finite size. Our extensions enable (a) the use of higher dimensions (explicit 2D and 3D lattices), (b) lattice boundaries of arbitrary shape, and (c) the flexibility to allow each monomer to have its own energy of attraction for each lattice site. In the case of the large chain limit, we demonstrate how periodic boundary conditions can also be employed to reduce computation time. Advantages to this method include easy definition of chemical and physical structure (or surface roughness) of the lattice and site-specific monomer-specific energetics, and straightforward relatively fast computations. We show the usefulness and ease of implementation of this extension by examining the effect of energy variation along the lattice walls of an infinite rectangular cylinder with the idea of studying the changes in properties caused by chemical inhomogeneities on the surface of the box. Herein, we look particularly at the polymer density profile as a function of temperature in the confined region for very long polymers. One particularly striking result is the shift in the critical condition for adsorption due to surface energy inhomogeneities and the length scale of the inhomogeneities; an observation that could have important implications for polymer chromatography. Our method should have applications to both copolymers and biopolymers of arbitrary molar mass.
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.
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.
Sanal, Rahul
2014-01-01
In this journal, we study the phase-field model of solidification for numerical simulation of dendritic crystal growth that occurs during the casting of metals and alloys based on the kobayashi [1] model. Qualitative relationships between shapes of the crystal and physical parameters are studied and visualized.
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 homogene...
Li, Xiaoli; Lockhart, Cate; Lewellen, Tom K; Miyaoka, Robert S
2009-10-24
The performance characteristics of a monolithic crystal PET detector utilizing a novel sensor on the entrance surface (SES) design is reported. To facilitate this design, we propose to utilize a 2D silicon photomultiplier (SiPM) array device. SiPMs are a form of Geiger-Muller mode avalanche photodiodes (GMAPD) that can provide signal gain similar to a photomultiplier tube (PMT). Since these devices are still under active development, their performance parameters are changing. Using a multi-step simulation process, we investigated how different SiPM parameters affect the performance of a monolithic crystal PET detector. These parameters include gain variability between different channels; gain instability; and dark count noise. The detector simulated was a 49.6 mm by 49.6 mm by 15 mm LYSO crystal detector readout by a 16 by 16 array of 2.8 mm by 2.8 mm SiPM elements. To reduce the number of signal channels that need to be collected, the detector utilizes row-column summing. A statistics based positioning method is used for event positioning and depth of interaction (DOI) decoding. Of the variables investigated, the dark count noise had the largest impact on the intrinsic spatial resolution. Gain differences of 5-10% between detector calibration and detector testing had a modest impact on the intrinsic spatial resolution performance and led to a slight bias in positioning. There was no measurable difference with a gain variability of up to 25% between the individual SiPM channels. Based upon these results we are planning to cool our detectors below room temperature to reduce dark count noise and to actively control the temperature of the SiPMs to reduce drifts in gain over time.
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.
THE CRYSTAL STRUCTURE OF ANTIMONY (III) SULFOBROMIDE, SBSBR,
ANTIMONY COMPOUNDS, *SULFUR COMPOUNDS, CRYSTAL STRUCTURE , CRYSTAL STRUCTURE , BROMIDES, SYMMETRY(CRYSTALLOGRAPHY), FOURIER ANALYSIS, MOLECULAR STRUCTURE, CRYSTAL LATTICES, CHEMICAL BONDS, X RAY DIFFRACTION.
Energy Technology Data Exchange (ETDEWEB)
Soto-Parra, D.E.; Alvarado-Hernandez, F.; Ayala, O.; Ochoa-Gamboa, R.A. [Centro de Investigacion en Materiales Avanzados S.C. Miguel de Cervantes 120, Complejo industrial Chihuahua, 31109 Chihuahua (Mexico); Flores-Zuniga, H. [Centro de Investigacion en Materiales Avanzados S.C. Miguel de Cervantes 120, Complejo industrial Chihuahua, 31109 Chihuahua (Mexico)], E-mail: horacio.flores@cimav.edu.mx; Rios-Jara, D. [Instituto Potosino de Investigacion Cientifica y Tecnologica, Camino a la Presa San Jose 2055, Col. Lomas 4a seccion, 78216 San Luis Potosi, S.L.P. (Mexico)
2008-09-22
The effect of Fe addition on martensitic transformation temperatures, Curie temperature (T{sub C}), lattice parameters and magnetization saturation was studied in Ni{sub 52.5-X}Mn{sub 23}Ga{sub 24.5}Fe{sub X} alloys fabricated by arc-melting furnace. The characterizations were performed by DSC, X-ray diffraction and magnetometry. Fe replacing Ni sites leads to an increment on lattice parameter and on the magnetization saturation of the austenitic phase at room temperature. Also, T{sub C} increases from 370 K up to 400 K and remains constant for X {>=} 3.1 at.% Fe. In contrast, martensitic transformation temperatures decrease with Fe substituting Ni.
Tilt order parameters, polarity, and inversion phenomena in smectic liquid crystals.
Karahaliou, P K; Vanakaras, A G; Photinos, D J
2002-03-01
The order parameters for the phenomenological description of the smectic-A to smectic-C phase transition are formulated on the basis of molecular symmetry and structure. It is shown that, unless the long molecular axis is an axis of twofold or higher rotational symmetry, the ordering of the molecules in the smectic-C phase gives rise to more than one tilt order parameter and to one or more polar order parameters. The latter describe the indigenous polarity of the smectic-C phase, which is not related to molecular chirality but underlies the appearance of spontaneous polarization in chiral smectics. A phenomenological theory of the phase transition is formulated by means of a Landau expansion in two tilt order parameters (primary and secondary) and an indigenous polarity order parameter. The coupling among these order parameters determines the possibility of sign inversions in the temperature dependence of the spontaneous polarization and of the helical pitch observed experimentally for some chiral smectic-C* materials. The molecular interpretation of the inversion phenomena is examined in the light of this formulation.
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
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...
Ishikawa, N; Chimi, Y; Michikami, O; Wakana, H; Hashimoto, T; Kambara, T; Müller, C; Neumann, R
2002-01-01
Swift heavy ions ( sup 3 sup 5 Cl- sup 2 sup 3 sup 8 U) with wide energy range of 80 MeV-3.84 GeV have been irradiated to EuBa sub 2 Cu sub 3 O sub y oxide superconductor films, and the lattice parameter change due to electronic excitation has been measured. In the high ion-velocity region (v>=2.6x10 sup 9 cm/s), the change in crystallographic c-axis lattice parameter per unit ion-fluence varies as the 4th power of S sub e. However, in the low ion-velocity region (v<=1.7x10 sup 9 cm/s), the deviation from the 4th power dependence is observed. The S sub e scaling in the high ion-velocity region cannot be explained by the thermal spike model that is based on a radial distribution of energy deposition by secondary electrons. The change in c-axis lattice parameter per unit ion-fluence varies as the 4th power of the primary-ionization rate, dJ/dx, in the whole ion-velocity region. The result supports that the Coulomb explosion triggers the atomic displacements.
Energy Technology Data Exchange (ETDEWEB)
Yu, Tang-Qing, E-mail: tangqing.yu@nyu.edu; Vanden-Eijnden, Eric, E-mail: eve2@cims.nyu.edu [Courant Institute of Mathematical Sciences, New York University, New York, New York 10012 (United States); Chen, Pei-Yang; Chen, Ming [Department of Chemistry, New York University, New York, New York 10003 (United States); Samanta, Amit [Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, USA and Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Tuckerman, Mark, E-mail: mark.tuckerman@nyu.edu [Courant Institute of Mathematical Sciences, New York University, New York, New York 10012 (United States); Department of Chemistry, New York University, New York, New York 10003 (United States); NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062 (China)
2014-06-07
The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency.
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
An orthorhombic crystal form of a recombinant yeast prion protein with shortened N-terminal, 90Ure2p, has been obtained. Crystals were grown by the vapordiffusion technique against a mother liquor containing imidazole. Crystals belong to the primitive orthorhombic lattice with the cell parameters a = 54.5 ?, b = 74.7 ?, c = 131.0 ?. The crystals diffract to beyond 3.0 ? resolution at a synchrotron beamline.
Evaluation of the Quality of Sapphire Using X-Ray Rocking Curves and Double-Crystal X-Ray Topography
1994-05-01
hard, high-strength, chemically resistant optical windows; and sub- srates for the growth of epitaxial films. The quality of a sapphire crystal can... crystal diffractometer. Single- crystal sapphire may be grown by a variety of different methods, of which the more common are Verneuil (flame fusion...Linear features (L), which may represent slight variations in lattice parameter along the crystal growth front, or dislocation networks, ad small
Energy Technology Data Exchange (ETDEWEB)
Alshits, V.I.; Gorkunova, A.S.; Shuvalov, A.L. [Russian Academy of Sciences, Moscow (Russian Federation)
1994-12-31
The characteristics of surface-wave modes with the propagation direction m in the plane of transverse isotropy are studied in a semiifinite hexagonal elastic medium with an arbitrary orientation of a free boundary set by the normal n. The parameters of bulk transonic and limiting elastic waves propagating in an equivalent unbound medium with the energy flux normal to the vector n are determined. Possible types of configurations of the refraction sheets in the cross section by a sagittal plane (m,n) and their relation to the parameters of the surface as well as limiting volume modes are analyzed. 14 refs., 4 figs.
Indian Academy of Sciences (India)
Wu Xiao-Xuan; Fang Wang; Feng Wen-Lin; Zheng Wen-Chen
2009-03-01
The EPR parameters ( factors ∥, ⊥ and zero-field splitting ) of Mn4+ ion in h-BaTiO3 crystal are calculated from the complete high-order perturbation formulas based on a two-mechanism model for the EPR parameters of 33 ions in trigonal symmetry. In the model, not only the widely used crystal-field mechanism, but also the charge-transfer mechanism (which is not considered in crystal-field theory) are included. The calculated results are in reasonable agreement with the experimental values. The relative importance of charge-transfer mechanism to EPR parameters and the defect structure of Mn4+ centre in h-BaTiO3 crystal obtained from the calculations are discussed.
Floating Rydberg crystals formed by resonant excitation
Gärttner, M; Gasenzer, T; Evers, J
2013-01-01
The dynamics of a cloud of ultra-cold Rydberg atoms is studied at off-resonant laser driving. We find that excitation crystals are formed dynamically as a consequence of interaction-induced resonant excitations. These crystals have lattice constants independent of the trap length, are spatially not localized with respect to the trap, and sensitively depend on the shape of the interaction potential. Compared to previously proposed crystals, this leads to qualitatively different results for the spatial excitation density, the Mandel $Q$ parameter, and the total number of excitations.
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...
Wang, Fu; Ma, Dexin; Bogner, Samuel; Bührig-Polaczek, Andreas
2016-07-01
The microstructural evolution of a superalloy, single-crystal CMSX-4 solidified at different withdrawal rates was investigated using a directional solidification quenching method. Analyses of the cross-sections within mushy zones generated the evolution of the solid volume fractions ( f s) during the reduction in the temperature and the solidification sequences. At the withdrawal rate of 0.3 mm min-1, f s increases by about 81 pct within the first 23 pct of the solidification interval, whereas it increases by about 64 pct at the withdrawal rate of 0.7 mm min-1. The Bower-Brody-Flemings model can characterize the evolution tendency of f s curve at the lower withdrawal rate, while it can not only describe the changing tendency of f s, but also precisely predict the f s values at higher withdrawal rate. With increasing withdrawal rate, the solidification intervals of the γ dendrite and γ/ γ' eutectics are increased. In addition to this, the forming site of the γ/ γ' eutectic at the lower withdrawal rate lags behind that at the higher withdrawal rate. At both the withdrawal rates the solidification of the γ/ γ' eutectic islands commences with the γ/ γ' core formed on the surface of the γ dendrites, then progressed spatially and developed the coarse γ/ γ' structure.
A Novel Woodpile Three-Dimensional Terahertz Photonic Crystal
Institute of Scientific and Technical Information of China (English)
LIU Huan; YAO Jian-Quan; ZHENG Fang-Hua; XU De-Gang; WANG Peng
2007-01-01
A novel woodpile lattice structure is proposed. Based on plane wave expansion (PWE) method, the complete photonic band gaps (PBGs) of the novel woodpile three-dimensional (3D) terahertz (THz) photonic crystal (PC) with a decreasing symmetry relative to a face-centred-tetragonal (fct) symmetry are optimized by varying some structural parameters and the highest band gap ratio can reach 27.61%. Compared to the traditional woodpile lattice, the novel woodpile lattice has a wider range of the Riling ratios to gain high quality PBGs, which provides greater convenience for the manufacturing process. The novel woodpile 3D PC will be very promising for materials of THz functional components.
Institute of Scientific and Technical Information of China (English)
李未; 陈小玲
2011-01-01
利用二维三角晶格介质柱光子晶体TE偏振的禁带与介质柱半径的变化关系,分析了二维光子晶体的带隙分布及斜边耦合特性.结果表明,光子禁带的大小受到构成光子晶体的介电材料的空间排列分布以及介质柱半径大小的影响;束缚在光子晶体中的光波可以在波导和谐振腔中进行传输,达到选择输出光波的目的.%The paper study the relation between two dimensional triangular lattice photonic crystal band gap for TE polarizationand dielectric cylinder radius, and study distribution of two dimensional photonic crystal defect state. Results show, the photonic crystal band gaps were distributed by dielectric material space distribution and medium size of the radius; Tied in the photon crystals of light waves can transmission in waveguides and resonator cavity to select the output of light waves.
Flakus, Henryk T; Hachuła, Barbara; Garbacz, Aleksandra
2012-11-29
Polarized IR spectra of hydrogen-bonded acetone oxime and 3,5-dimethylpyrazole crystals were measured at 293 and 77 K in the ν(X-H) and ν(X-D) band frequency ranges. These crystals contain molecular trimers in their lattices. The individual crystal spectral properties remain in a close relation with the electronic structure of the two different molecular systems. We show that a vibronic coupling mechanism involving the hydrogen-bond protons and the electrons on the π-electronic systems in the molecules determines the way in which the vibrational exciton coupling between the hydrogen bonds in the trimers occurs. A strong coupling in 3,5-dimethylpyrazole trimers prefers a "tail-to-head"-type Davydov coupling widespread via the π-electrons. A weak through-space exciton coupling in acetone oxime trimers involves three adjacent hydrogen bonds in each cycle. The relative contribution of each exciton coupling mechanism in the trimer spectra generation is temperature and the molecular electronic structure-dependent. This explains the observed difference in the temperature-induced evolution of the compared spectra. The mechanism of the H/D isotopic "self-organization" processes in the crystal hydrogen bonds was also analyzed. The two types of the hydrogen-bond trimers exhibit the same way, in which the H/D isotopic recognition mechanism occurs. In acetone oxime and 3,5-dimethylpyrazole trimers, identical hydrogen isotope atoms exist in these entire hydrogen-bond systems.
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.
Controllable Photonic Band Gap and Defect Mode in a 1D CO2-Laser Optical Lattice
Institute of Scientific and Technical Information of China (English)
ZHOU Qi; YIN Jian-Ping
2008-01-01
We Dropose a new method to form a novel controllable photonic crystal with cold atoms and study the photonic band gap(PBG)of an infinite 1D CO2-laser optical lattice of 85Rb atoms under the condition of quantum coherence.A significant gap generated near the resonant frequency of the atom is founded and its dependence on physical parameters is also discussed.Using the eigenquation of defect mode,we calculate the defect mode when a defect is introduced into such a lattice.Our study shows that the proposed new method can be used to optically probe optical lattice in situ and to design some novel and controllable photonic crystals.
Donnellan, Thomas; Maxwell, E A; Plumpton, C
1968-01-01
Lattice Theory presents an elementary account of a significant branch of contemporary mathematics concerning lattice theory. This book discusses the unusual features, which include the presentation and exploitation of partitions of a finite set. Organized into six chapters, this book begins with an overview of the concept of several topics, including sets in general, the relations and operations, the relation of equivalence, and the relation of congruence. This text then defines the relation of partial order and then partially ordered sets, including chains. Other chapters examine the properti
Directory of Open Access Journals (Sweden)
Mebrouk Djedid
2015-06-01
Full Text Available Most of the synthesized compounds which have liquid crystalline character in their composition comprise aromatic molecules. Furthermore there are few jobs that replace this type of molecules by inhomogeneous molecules that have LC character. We will replace the aromatic rings by units of 1,3,4-oxadiazole and study the effects of these new components of the transition temperatures and the Thermodynamic characteristics of n- alkanes in these two LC's phases. have been investigated by inverse gas chromatography. The transition temperatures obtained by GC are in good agreement with those found by DSC. The results are interpreted in terms of parameters “b” and related thermodynamic quantities
Kumar, R V Sudheer; Ramanathan, Krishna V
2015-07-20
NMR spectroscopy is a powerful means of studying liquid-crystalline systems at atomic resolutions. Of the many parameters that can provide information on the dynamics and order of the systems, (1) H-(13) C dipolar couplings are an important means of obtaining such information. Depending on the details of the molecular structure and the magnitude of the order parameters, the dipolar couplings can vary over a wide range of values. Thus the method employed to estimate the dipolar couplings should be capable of estimating both large and small dipolar couplings at the same time. For this purpose, we consider here a two-dimensional NMR experiment that works similar to the insensitive nuclei enhanced by polarization transfer (INEPT) experiment in solution. With the incorporation of a modification proposed earlier for experiments with low radio frequency power, the scheme is observed to enable a wide range of dipolar couplings to be estimated at the same time. We utilized this approach to obtain dipolar couplings in a liquid crystal with phenyl rings attached to either end of the molecule, and estimated its local order parameters.
Synthesis and characterization of tetraethylammonium tetrachlorocobaltate crystals
Indian Academy of Sciences (India)
M A Kandhaswamy; V Srinivasan
2002-02-01
Single crystals of tetraethylammonium tetrachlorocobaltate were grown by solution method and characterized through single crystal X-ray diffraction, thermogravimetric analysis (TGA), differential scanning calorimetric studies (DSC) and infrared spectroscopic technique (IR). The crystals were bright, transparent and blue coloured. The unit cell parameters were found to be = = 9.0363 Å and = 14.9879 Å and = = = 90°, showing tetragonal lattice from the XRD data. Thermogravimetric analysis showed a loss of weight at 683 K from which the decomposition reaction was formulated. Thermal anomalies were found for this crystal at temperatures 200 K, 220 K in the cooling cycle and at temperatures 200 K, 240 K in the heating cycle, respectively which showed that this crystal was associated with first order phase transition. All the vibrational frequencies corresponding to (TEA)+ ions and CoCl$^{2-}_4$ ions were assigned from the IR spectral data of this crystal.
Directory of Open Access Journals (Sweden)
Marija B. Vasić
2016-09-01
Full Text Available In this study, modified sol-gel method was employed to synthesize the pure and Zr-doped titania catalysts. Brunauer-Emmett-Teller (BET method was applied to determine porosity, X-ray diffraction (XRD analysis was used to study crystal structure, scanning electron microscopy (SEM was used to investigate morphology and Fourier transform infrared spectroscopy (FTIR was used to examine surface properties/total acidity of the obtained catalysts samples. Photocatalytic activity was tested in the reaction of crystal violet (CV dye decolourization/degradation under UV light irradiation. The effects of several photocatalysis operational parameters were considered, such as catalyst dosage, initial dye concentrations, duration of UV irradiation treatment, as well as catalysts calcination temperatures and dopant amounts. The obtained results indicated faster dye decolourization/degradation with the increase of the catalyst dosage and the decrease of initial CV concentrations. The Zr-doping affects photocatalytic properties, i.e. CV decolourization/degradation of the prepared catalytic materials. Thus, addition of 5 wt.% of ZrO2 to titania increases photocatalytic effect for ∼15% and addition of 10 wt.% of ZrO2 improves the photocatalytic efficiency of titania for nearly 30%.
Braibant, S
2000-01-01
The electrical characteristics ( interstrip and backplane capacitance, leakage current, depletion and breakdown voltage) of silicon microstrip detectors were measured for strip pitches between 60 um and 240 um and various strip implant and metal widths on multi-geometry devices. Both AC and DC coupled devices wereinvestigated. Measurements on detectors were performed before and after irradiation with 24 GeV/c protons up to a fluence of 4.1x10E14 cm-2. We found that the total strip capacitance can be parametrized as a linear function of the ratio of the implant width over the read-out pitch only. We found a significant increase in the interstrip capacitance after radiation on detectors with standard <111> crystal orientation but not on sensors with <100> crystal orientation. We analyzed the measured depletion voltages as a function of the detector geometrical parameters ( read-out pitch, strip width and substrate thickness) found in the literature and we found a linear dependence in...
THE CRYSTAL STRUCTURE OF 2-(4’-AMINO-5’AMINO PYRIMIDY) -2-PENTENE-4-ONE.
NITROGEN HETEROCYCLIC COMPOUNDS, CRYSTAL STRUCTURE ), (*AMINES, CRYSTAL STRUCTURE ), (*KETONES, CRYSTAL STRUCTURE ), CRYSTAL LATTICES, FOURIER ANALYSIS, LEAST SQUARES METHOD, MOLECULAR STRUCTURE, PYRIMIDINES, CHEMICAL BONDS
Solitons in nonlinear lattices
Kartashov, Yaroslav V; Torner, Lluis
2010-01-01
This article offers a comprehensive survey of results obtained for solitons and complex nonlinear wave patterns supported by purely nonlinear lattices (NLs), which represent a spatially periodic modulation of the local strength and sign of the nonlinearity, and their combinations with linear lattices. A majority of the results obtained, thus far, in this field and reviewed in this article are theoretical. Nevertheless, relevant experimental settings are surveyed too, with emphasis on perspectives for implementation of the theoretical predictions in the experiment. Physical systems discussed in the review belong to the realms of nonlinear optics (including artificial optical media, such as photonic crystals, and plasmonics) and Bose-Einstein condensation (BEC). The solitons are considered in one, two, and three dimensions (1D, 2D, and 3D). Basic properties of the solitons presented in the review are their existence, stability, and mobility. Although the field is still far from completion, general conclusions c...
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.
Spectral Parameters of Nd3+ in the Nd3+:GdMgB5O10 Crystal
Institute of Scientific and Technical Information of China (English)
FAN Jun-Mei; LIN Zhou-Bin; ZHANG Li-Zhen; HU Zu-Shu; WANG Guo-Fu
2005-01-01
The absorption and emission spectra of Nd3+:GdMgB5O10 crystal were inves- tigated. Based on Judd-Ofelt theory the three parameters of oscillator strength were obtained as follows: Ω2 = 2.099×10-20 cm2, Ω4 = 4.599×10-20 cm2 and Ω6 = 5.139×10-20 cm2. The fluorescence branch rations were also obtained: β1 = 0.424, β2 = 0.474, β3 = 0.094 and β4 = 0.005. The radiative lifetime is 416 μs and quantum efficiency ηc 9.13%. The emission cross section σp (1.06 μm) is 4.38×10-19 cm2.
Temperature dependence of gamma-gamma prime lattice mismatch in nickel-base superalloys
Nathal, M. V.; Mackay, R. A.; Garlick, R. G.
1985-01-01
High temperature X-ray diffraction techniques were used to determine the gamma-gamma prime lattice mismatch of three different nickel-base superalloys at temperatures between 18 and 1000 C. The measurements were performed on oriented single-crystal disks which had been aged to produce a semicoherent gamma-gamma prime structure. The thermal expansion of the lattice parameters of the gamma and gamma-prime phases was described by a second-order polynomial expression. The expansion of the gamma-prime phase was consistently smaller than that of the gamma phase, which caused the lattice mismatch to become more negative at higher temperatures. It was also shown that high values of lattice mismatch resulted in increased rates of directional gamma-prime coarsening during elevated temperature creep exposure.
Classical light dispersion theory in a regular lattice
Marino, M.; Carati, A.; Galgani, L.
2007-04-01
We study the dynamics of an infinite regular lattice of classical charged oscillators. Each individual oscillator is described as a point particle subject to a harmonic restoring potential, to the retarded electromagnetic field generated by all the other particles, and to the radiation reaction expressed according to the Lorentz-Dirac equation. Exact normal mode solutions, describing the propagation of plane electromagnetic waves through the lattice, are obtained for the complete linearized system of infinitely many oscillators. At variance with all the available results, our method is valid for any values of the frequency, or of the ratio between wavelength and lattice parameter. A remarkable feature is that the proper inclusion of radiation reaction in the dynamics of the individual oscillators does not give rise to any extinction coefficient for the global normal modes of the lattice. The dispersion relations resulting from our solution are numerically studied for the case of a simple cubic lattice. New predictions are obtained in this way about the behavior of the crystal at frequencies near the proper oscillation frequency of the dipoles.
Lattice and Magnetic Effects on Multiferroic Transitions in Garnets
Louca, Despina; Kamazawa, K.; Proffen, T.
2007-03-01
The possible presence of ferroelectricity in a magnetically ordered state has attracted considerable attention particularly in ABO3 and AB2O5 systems with B = Mn. Evidence for strong coupling of the two order parameters has been provided in the so-called multiferroics, where the field-induced polarization leads to a giant magnetoelectric effect and a magneto-dielectric effect. It was recently shown that the ferrimagnetic garnet crystal of Tb3Fe5O12 exhibits a large magnetodielectric response as well when a very small magnetic field is applied (1). To understand the origin of the high sensitivity of the dielectric effect in garnets, we investigated the crystal and magnetic structures of Tb3(Fe/Ga)5O12 using pulsed neutron diffraction. The garnet crystal appears to be very close to a lattice instability and high-resolution diffraction showed that the lattice gradually changes symmetry from cubic to rhombohedral with cooling over a wide temperature range. At the same time, magnetic diffuse scattering is observed that goes away by 15 K. The role of the lattice and of local distortions in the magnetic polarization and the coupling of the magnetostriction to the dielectric effect will be discussed. (1) N. Hur et al, Appl. Phys. Lett. 87, 042901 (2005).
Hanumantharao, Redrothu; Kalainathan, S.; Bhagavannarayana, G.; Madhusoodanan, U.
2013-02-01
Ammonium Hydrogen L-tartarte (AMT), an organic nonlinear optical crystal was grown by slow evaporation method at ambient temperature. Solubility, metastable zone width and induction period of Ammonium Hydrogen L-tartarte in aqueous solution were determined. Good quality crystals were selected and characterized by Single crystal XRD, HR-XRD, FT-IR, 1H NMR, Mass, TGA-DTA, SEM, EDAX, optical and NLO studies. Single crystal XRD analysis revealed that the crystal system belongs to orthorhombic with cell parameters a = 7.65 Å, b = 7.85 Å and c = 11.07 Å. High-resolution-X-ray diffraction (HR-XRD) analysis was carried out to study the crystalline perfection of the grown crystal. 1H NMR and FTIR spectrum thus confirmed the presence of functional groups of the grown crystal. Molecular mass of AMT was measured accurately by mass spectroscopic analysis. Surface features of the grown crystal were analyzed by SEM, AFM, chemical etching and the presence of elements in the compound was identified by EDAX analysis. Thermal behavior of the grown crystal has been studied by TG/DTA analysis. The recorded UV-Vis-NIR spectrum shows excellent transmission in the region of 190-1100 nm. The Vickers and Knoop's microhardness studies have been carried out on AMT crystals over a range of 10-50 g. Hardness anisotropy has been observed in accordance with the orientation of the crystal. Fluorescence spectral studies were carried in the range of 280-500 nm for the grown crystal. The SHG conversion efficiency and laser damage threshold were measured using an Nd: YAG laser (1064 nm).
Energy Technology Data Exchange (ETDEWEB)
Rodriguez, A.; Malyshev, V.A. [GISC, Departamento de Matematica Aplicada y Estadistica, Escuela Universitaria de Ingenieria Tecnica Aeronautica, Universidad Politecnica, Madrid (Spain); Dominguez-Adame, F. [GISC, Departamento de Fisica de Materiales, Universidad Complutense, Madrid (Spain)
2000-04-21
It is generally believed that all eigenstates in one-dimensional disordered lattices are localized provided disorder is uncorrelated. We show that this statement fails for a one-dimensional Anderson model with a special type of long-range inter-site interaction, resulting in a specific, non-parabolic quasi-particle energy dispersion. Remarkably, the states appearing to be delocalized belong to the tail of the band. (author). Letter-to-the-editor.
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)
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.
Growth, optical, thermal and mechanical studies of methyl 4-hydroxybenzoate single crystals
Vijayan, N.; Ramesh Babu, R.; Gunasekaran, M.; Gopalakrishnan, R.; Ramasamy, P.
2003-08-01
Bulk single crystals of methyl 4-hydroxy benzoate have been successfully grown by slow evaporation solution growth technique at room temperature. The grown crystals have been subjected to spectroscopic studies like FT-IR and FT-Raman. The hardness of the crystal was measured by Vicker's microhardness tester. The lattice parameters have been calculated by X-ray diffraction technique and the values are in good agreement with the reported JCPDS file.
Crystallization of Al-Zr alloys at high cooling rates
Energy Technology Data Exchange (ETDEWEB)
Toropova, L.S.; Kamardinkin, A.N.
1989-01-01
The nonequilibrium crystallization of Al-Zr alloys containing up to 5 mass pct Zr is investigated by light and electron microscopy and on the basis of lattice spacing and electrical conductivity measurements. A phase diagram of the system is presented. The dependence of the dendritic parameters of Al-Zr alloys on the cooling rate is demonstrated. 10 references.
Hamiltonian monodromy as lattice defect
Zhilinskii, B.
2003-01-01
The analogy between monodromy in dynamical (Hamiltonian) systems and defects in crystal lattices is used in order to formulate some general conjectures about possible types of qualitative features of quantum systems which can be interpreted as a manifestation of classical monodromy in quantum finite particle (molecular) problems.
Institute of Scientific and Technical Information of China (English)
无
2004-01-01
The relationships between the surface quality of a single crystal copper ingot and the process parameters of heated mould continuous casting method were studied experimentally using our own design of horizontal heated mould continuous casting apparatus, and the mechanism by which process parameters affect the surface quality of a single crystal copper ingot is analyzed in the present paper. The results show that the process parameters affect the surface quality of a pure copper ingot by affecting the position of the liquid-solid interface in the mould. The position of the liquid-solid interface in the mould must be controlled carefully within an appropriate range, which is determined through a series of experiments,in order to gain a single crystal copper ingot with good surface quality.
Grunert, C Matthias; Schweifer, Johannes; Weinberger, Peter; Linert, Wolfgang; Mereiter, Kurt; Hilscher, Gerfried; Müller, Martin; Wiesinger, Günter; van Koningsbruggen, Petra J
2004-01-12
[micro-Tris(1,4-bis(tetrazol-1-yl)butane-N4,N4')iron(II)] bis(hexafluorophosphate), [Fe(btzb)(3)](PF(6))(2), crystallizes in a three-dimensional 3-fold interlocked structure featuring a sharp two-step spin-crossover behavior. The spin conversion takes place between 164 and 182 K showing a discontinuity at about T(1/2) = 174 K and a hysteresis of about 4 K between T(1/2) and the low-spin state. The spin transition has been independently followed by magnetic susceptibility measurements, (57)Fe-Mössbauer spectroscopy, and variable temperature far and midrange FTIR spectroscopy. The title compound crystallizes in the trigonal space group P3 (No. 147) with a unit cell content of one formula unit plus a small amount of disordered solvent. The lattice parameters were determined by X-ray diffraction at several temperatures between 100 and 300 K. Complete crystal structures were resolved for 9 of these temperatures between 100 (only low spin, LS) and 300 K (only high spin, HS), Z = 1 [Fe(btzb)(3)](PF(6))(2): 300 K (HS), a = 11.258(6) A, c = 8.948(6) A, V = 982.2(10) A(3); 100 K (LS), a = 10.989(3) A, c = 8.702(2) A, V = 910.1(4) A(3). The molecular structure consists of octahedral coordinated iron(II) centers bridged by six N4,N4' coordinating bis(tetrazole) ligands to form three 3-dimensional networks. Each of these three networks is symmetry related and interpenetrates each other within a unit cell to form the interlocked structure. The Fe-N bond lengths change between 1.993(1) A at 100 K in the LS state and 2.193(2) A at 300 K in the HS state. The nearest Fe separation is along the c-axis and identical with the lattice parameter c.
Yamamoto, Shigeki; Miyada, Mai; Sato, Harumi; Hoshina, Hiromichi; Ozaki, Yukihiro
2017-02-09
Low-frequency vibrational modes of lamellar crystalline poly(glycolic acid) (PGA) were measured on Raman and far-infrared (FIR) spectra. Among the observed bands, an FIR band at ∼70 cm(-1) and a Raman band at 125 cm(-1) showed a gradual lower-frequency shift with increasing temperature from 20 °C to the melting point at ∼230 °C. Their polarization direction was perpendicular to the chain axis of PGA. Both spectra were quantum-mechanically simulated with the aid of a fragment method, the Cartesian-coordinate tensor transfer, which enabled an explicit consideration of molecular interactions between two adjacent polymer chains. Good agreement was achieved between the experiment and theory in both spectra. The temperature-sensitive bands at ∼70 cm(-1) in FIR and at 125 cm(-1) in Raman comprise the out-of-plane C═O bending motion. The temperature-dependent shifts of the low-frequency bands were successfully simulated by the DFT-spectral calculation, exploring that the main origin of the shifts is the thermal expansion of the crystal lattice. This result indicates that the thermally shifted bands may be used as an indicator of the lattice expansion of PGA. Possible changes in intermolecular interactions of PGA under temperature rising were ascribed on the basis of natural bond orbital theory. The steric repulsion between the carbonyl O atom in one chain and the H-C bond in the adjacent chain will be a dominant interaction in the lattice-expanding process, which would cause the observed thermal shifts of the bending modes. Comparisons of the spectral assignment for PGA obtained in this study and that for poly-(R)-3-hydroxybutyrate (PHB) reported by us suggest that crystalline polyesters give vibrational modes composed of out-of-plane bending motion of C═O groups between ∼70 and ∼125 cm(-1), the modes of which are sensitive to the thermal expansion of crystal lattice and its concomitant changes in their intermolecular interactions.
Indian Academy of Sciences (India)
D P Paul; R Jayavel; C Subramanian; P Ramasamy
2000-04-01
Investigations on nucleation thermodynamical parameters are very essential for the successful growth of good quality single crystals from high temperature solution. A theoretical estimation of the nucleation thermodynamical parameters like interfacial energy between the solid Nd123 and its flux BaO–CuO, metastable zone-width, Gibbs free energy, critical energy barrier for nucleation and critical nucleation radius have been calculated from the knowledge of solubility data and by applying the classical nucleation theory. Results are discussed to understand the growth kinetics of Nd123 crystals.
Indian Academy of Sciences (India)
Wen-Lin Feng
2008-04-01
Theoretical studies of spin-Hamiltonian (SH) parameters associated with Pr4+ in Sr2CeO4 single crystals have been made by using the complete diagonalizing energy matrix method (CDM) for the 41 electronic configuration. The calculated results are in excellent agreement with the experimental data. The negative signs of the anisotropic -factors and hyperfine structure constants (where = || or ⊥) for the orthorhombic Pr4+ ion in Sr2CeO4 are suggested from the calculations. By comparing the results obtained by the CDM with the experimental data, one finds it is valid to interpret the SH parameters for 41 ions in crystals. The results are discussed.
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.
Chen, Mingjun; Li, Mingquan; Cheng, Jian; Jiang, Wei; Wang, Jian; Xu, Qiao
2011-12-01
It has fundamental meaning to find the elements influencing the laser-induced damage threshold (LIDT) of KH(2)PO(4) (KDP) crystal and to provide suitable characterization parameters for these factors in order to improve the LIDT of KDP. Using single-point diamond turning (SPDT) to process the KDP crystal, the machined surface quality has important effects on its LIDT. However, there are still not suitable characteristic parameters of surface quality of KDP to correspond with the LIDT nowadays. In this paper, guided by the Fourier model theory, we study deeply the relationship between the relevant characteristic parameters of surface topography of KDP crystal and the experimental LIDT. Research results indicate that the waviness rather than the roughness is the leading topography element on the KDP surface machined by the SPDT method when the LIDT is considered and the amplitude of micro-waviness has greater influence on the light intensity inside the KDP crystal within the scope of dangerous frequencies between (180 μm)(-1) and (90 μm)(-1); with suitable testing equipment, the characteristic parameters of waviness amplitude, such as the arithmetical mean deviation of three-dimensional profile S(a) or root mean square deviation of three-dimensional contour S(q), are able to be considered as suitable parameters to reflect the optical quality of the machined surface in order to judge approximately the LIDT of the KDP surface and guide the machining course.
On the lattice rotations accompanying slip
DEFF Research Database (Denmark)
Wronski, M.; Wierzbanowski, K.; Leffers, Torben
2013-01-01
of the crystal lattices, and this texture may have a strong effect on the properties of the materials. The texture is introduced by lattice rotations in the individual grains during processing. The present critical assessment deals with the lattice rotations during rolling of face centred cubic (fcc) metals...... and alloys. Sixteen years ago, a modification of the traditional procedure for the calculation of these lattice rotations was suggested, a modification that would permit a realistic modelling of the development of the brass type texture, one of the two types of texture developed during rolling of fcc...
High Precision Calculations of the Lennard-Jones Lattice Constants for Five Lattices
Stein, Matthew
2017-01-01
The total potential energy of a crystal as described by the Lennard-Jones (L-J) potential depends in part upon the calculation of lattice constants. Knowing these constants to high precision is useful for prediction of the lattice type and simulation of crystals such as rare-gas solids or germanium detectors, but reaching higher precision is computationally costly and challenging. Presented here is the extension of the precision of the lattice constants, Lp, up to 32 decimal digits, and in some cases corrections from previous publication. The Lp terms are given for 4 cubic, face-centered cubic, body-centered cubic, hexagonal-close-pack, and diamond lattices. This precision was obtained through the use of careful parallelization technique, exploitation of the symmetries of each lattice, and the ``onionization'' of the simulated crystal. The results of this computation, along with the tools and algorithm strategies to make this computation possible, are explained in detail graphically.
Swarna Sowmya, N.; Sampathkrishnan, S.; Vidyalakshmi, Y.; Sudhahar, S.; Mohan Kumar, R.
2015-06-01
Organic nonlinear optical material, pyrrolidinium-2-carboxylate-4-nitrophenol (PCN) was synthesized and single crystals were grown by slow evaporation solution growth method. Single crystal X-ray diffraction analysis confirmed the structure and lattice parameters of PCN crystals. Infrared, Raman and NMR spectral analyses were used to elucidate the functional groups present in the compound. The thermal behavior of synthesized compound was studied by thermogravimetric and differential scanning calorimetry (TG-DSC) analyses. The photoluminescence property was studied by exciting the crystal at 360 nm. The relative second harmonic generation (SHG) efficiency of grown crystal was estimated by using Nd:YAG laser with fundamental wavelength of 1064 nm.
Directory of Open Access Journals (Sweden)
Ritesh Dubey
2014-01-01
Full Text Available Polymorphism in the orcinol:4,4′-bipyridine cocrystal system is analyzed in terms of a robust convergent modular phenol...pyridine supramolecular synthon. Employing the Synthon Based Fragments Approach (SBFA to transfer the multipole charge density parameters, it is demonstrated that the crystal landscape can be quantified in terms of intermolecular interaction energies in the five crystal forms so far isolated in this complex system. There are five crystal forms. The first has an open, divergent O—H...N based structure with alternating orcinol and bipyridine molecules. The other four polymorphs have different three-dimensional packing but all of them are similar at an interaction level, and are based on a modular O—H...N mediated supramolecular synthon that consists of two orcinol and two bipyridine molecules in a closed, convergent structure. The SBFA method, which depends on the modularity of synthons, provides good agreement between experiment and theory because it takes into account the supramolecular contribution to charge density. The existence of five crystal forms in this system shows that polymorphism in cocrystals need not be considered to be an unusual phenomenon. Studies of the crystal landscape could lead to an understanding of the kinetic pathways that control the crystallization processes, in other words the valleys in the landscape. These pathways are traditionally not considered in exercises pertaining to computational crystal structure prediction, which rather monitors the thermodynamics of the various stable forms in the system, in other words the peaks in the landscape.
Yoshida, Hiroyuki; Noguchi, Naoya; Matsushita, Yoshitaka; Ishii, Yuto; Ihara, Yoshihiko; Oda, Migaku; Okabe, Hirotaka; Yamashita, Satoshi; Nakazawa, Yasuhiro; Takata, Atsushi; Kida, Takanori; Narumi, Yasuo; Hagiwara, Masayuki
2017-03-01
We have succeeded in preparing single crystals of CaCu3(OH)6Cl2 • 0.6H2O, a candidate for the S = 1/2 Kagome lattice antiferromagnet. Magnetic properties of the compound are dominated by the nearest neighbor antiferromagnetic interaction J1, and the next nearest neighbor ferromagnetic J2 and an antiferromagnetic Jd across a hexagon, which is different from related compounds Kapellasite and Haydeeite with ferromagnetic J1. Magnetic susceptibility exhibits a sudden increase below 13 K and a cusp anomaly at T* = 7.2 K in the ab-plane, whereas only a moderate enhancement is observed below T* along the c-axis. A tiny peak detected in heat capacity at T* indicates the occurrence of a magnetic phase transition. The low temperature magnetic heat capacity was reproduced by assuming a two-dimensional spin-wave component and a temperature-linear term. The spin-wave contribution suggests a magnon excitation in a short-range ordered region, whereas the relatively large T-linear term 5.9 mJ/(Cu-mol·K2) at H = 0 T of this insulating compound suggests the existence of an unusual quasi-particle excitation below T*. They apparently reveal the unconventionality of the ground state of this S = 1/2 Kagome lattice antiferromagnet.
Liu, Gang; Mei, Yang; Zhang, Xin-Xin; Zheng, Wen-Chen
2015-05-01
The high-order perturbation formulas based on a two-mechanism model (where in addition to the contributions from the crystal-field (CF) mechanism in the usually-applied CF theory, those from the generally-neglected charge-transfer (CT) mechanism are also contained) are employed to calculate the spin-Hamiltonian parameters (g factors g//, g⊥ and the hyperfine structure constants A//, A⊥) of the square planar CuCl4 2 - clusters in Cs2ZrCl6 crystal. The needed CF energy levels in the calculations are obtained from the observed optical spectra. The calculated results show reasonable agreement with the experimented values. The negative sign of A// and positive sign of A⊥ are proposed from the calculations. The calculations also suggest that one should take account of the contributions due to both the CF and CT mechanisms for the exact and rational calculations of spin-Hamiltonian parameters of Cu2+-Cl- combination in crystals.
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)
Nucleation and structural growth of cluster crystals
Leitold, Christian
2016-01-01
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with multiply occupied lattice sites. Here, we investigate the microscopic mechanisms that lead to the formation of cluster crystals from a supercooled liquid in the low-temperature region of the phase diagram. Using molecular dynamics and umbrella sampling, we calculate the free energy as a function of the size of the largest crystalline nucleus in the system, and compare our results with predictions from classical nucleation theory. Employing bond-order parameters based on a Voronoi tessellation to distinguish different crystal structures, we analyze the average composition of crystalline nuclei. We find that even for conditions where a multiply-occupied fcc crystal is the thermodynamically stable phase, the nucleation into bcc cluster crystals is strongly preferred. Furthermore, w...
Spontaneous piezoelectric effect as order parameter in (NH4)2CuBr4·2H2O crystal
Tylczyński, Z.; Wiesner, M.; Trzaskowska, A.
2016-11-01
Temperature change of piezoelectric properties of (NH4)2CuBr4·2H2O crystal in the low-temperature ferroelastoelectric phase is studied. The macroscopic order parameter is proved to be the h36 component of the spontaneous piezoelectric tensor. The critical exponent related with the phase transition is α=0.60±0.05.
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.
Georgiev, Georgi; Gombos, Erin; McIntyre, Michael; Mattera, Michael; Gati, Peter; Cabrera, Yaniel; Cebe, Peggy
2010-03-01
We studied the effects of multiwalled carbon nanotubes (MWCTs) at low concentrations (0.01 wt %) on the Freedericksz transition of a 4-Cyano-4'-pentylbipenyl (5CB) liquid crystal using transmission ellipsometry. In addition, we calibrated the altitudinal angle of CNTs as a function of the electric field and directed the azimuthal angle which gave us complete control of the 3D orientation of the CNTs. Our results show that in the presence of CNTs the voltage and width for the Freedericksz transition are reduced by a factor of 1.8 as compared to the control electro-optic cell without CNTs. The shift in transition voltage correlates with increase in order parameter of the electro-optic cell as measured by our polarized UV/Vis absorption spectroscopy results. Research supported by: Assumption College Faculty Development Grant, funding for students' stipends, instrumentation and supplies, the NSF Polymers Program of the DME, grant (DMR-0602473) and NASA grant (NAG8-1167).
Palma-Goyes, Ricardo E; Guzmán-Duque, Fernando L; Peñuela, Gustavo; González, Ignacio; Nava, Jose L; Torres-Palma, Ricardo A
2010-09-01
This paper explores the applicability of electrochemical oxidation on a triphenylmethane dye compound model, hexamethylpararosaniline chloride (or crystal violet, CV), using BDD anodes. The effect of the important electrochemical parameters: current density (2.5-15 m A cm(-2)), dye concentration (33-600 mg L(-1)), sodium sulphate concentration (7.1-50.0 g L(-1)) and initial pH (3-11) on the efficiency of the electrochemical process was evaluated. The results indicated that while the current density was lower than the limiting current density, no side products (hydrogen peroxide, peroxodisulphate, ozone and chlorinated oxidizing compounds) were generated and the degradation, through OH radical attack, occurred with high efficiency. Analysis of intermediates using GC-MS investigation identified several products: N-methylaniline, N,N-dimethylaniline, 4-methyl-N,N-dimethylaniline, 4-methyl-N-methylaniline, 4-dimethylaminophenol, 4-dimethylaminobenzoic acid, 4-(N,N-dimethylamino)-4'-(N',N'-dimethylamino) diphenylmethane, 4-(4-dimethylaminophenyl)-N,N-dimethylaniline, 4-(N,N-dimethylamino)-4'-(N',N'-dimethylamino) benzophenone. The presence of these aromatic structures showed that the main CV degradation pathway is related to the reaction of CV with the OH radical. Under optimal conditions, practically 100% of the initial substrate and COD were eliminated in approximately 35 min of electrolysis; indicating that the early CV by-products were completely degraded by the electrochemical system. Copyright (c) 2010 Elsevier Ltd. All rights reserved.
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
2007-05-01
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.
Phase transitions in the lattice model of intercalation
Directory of Open Access Journals (Sweden)
T.S. Mysakovych
2008-12-01
Full Text Available The lattice model which can be employed for the description of intercalation of ions in crystals is considered in this work. Pseudospin formalism is used in describing the interaction of electrons with ions. The possibility of hopping of intercalated ions between different positions is taken into account. The thermodynamics of the model is investigated in the mean field approximation. Phase diagrams are built. It is shown that at high values of the parameter of ion transfer, the phase transition to a modulated phase disappears.
Cartalade, Alain; Plapp, Mathis
2016-01-01
A lattice-Boltzmann (LB) scheme, based on the Bhatnagar-Gross-Krook (BGK) collision rules is developed for a phase-field model of alloy solidification in order to simulate the growth of dendrites. The solidification of a binary alloy is considered, taking into account diffusive transport of heat and solute, as well as the anisotropy of the solid-liquid interfacial free energy. The anisotropic terms in the phase-field evolution equation, the phenomenological anti-trapping current (introduced in the solute evolution equation to avoid spurious solute trapping), and the variation of the solute diffusion coefficient between phases, make it necessary to modify the equilibrium distribution functions of the LB scheme with respect to the one used in the standard method for the solution of advection-diffusion equations. The effects of grid anisotropy are removed by using the lattices D3Q15 and D3Q19 instead of D3Q7. The method is validated by direct comparison of the simulation results with a numerical code that uses t...
Phonon triggered rhombohedral lattice distortion in vanadium at high pressure
Antonangeli, Daniele; Farber, Daniel L.; Bosak, Alexei; Aracne, Chantel M.; Ruddle, David G.; Krisch, Michael
2016-01-01
In spite of the simple body-centered-cubic crystal structure, the elements of group V, vanadium, niobium and tantalum, show strong interactions between the electronic properties and lattice dynamics. Further, these interactions can be tuned by external parameters, such as pressure and temperature. We used inelastic x-ray scattering to probe the phonon dispersion of single-crystalline vanadium as a function of pressure to 45 GPa. Our measurements show an anomalous high-pressure behavior of the transverse acoustic mode along the (100) direction and a softening of the elastic modulus C44 that triggers a rhombohedral lattice distortion occurring between 34 and 39 GPa. Our results provide the missing experimental confirmation of the theoretically predicted shear instability arising from the progressive intra-band nesting of the Fermi surface with increasing pressure, a scenario common to all transition metals of group V. PMID:27539662
Study on transmission properties of 2-D super-lattice photonic crystals%2维超晶格结构光子晶体传输特性研究
Institute of Scientific and Technical Information of China (English)
闫明宝; 傅振堂; 王伟宇
2012-01-01
The finite difference time domain method was used to calculate the transmission characteristics of 2-D super-lattice photonic crystal formed by cylinders and elliptic rods or cylinders and composite medium rods. It is shown that the width of the band gap becomes lager and the central frequency becomes higher with increase of the sectional area of elliptical rods for the cylinder-elliptical rods super-lattice. As to the case of composite medium rods super-lattice, the thicker the nested elliptical rod, the narrower the band gap is and the lower the central frequency is when the long axis is along the direction of incident wave. However, the wider band gap appeared in the range of high frequency band and in the low frequency band the band gap vanished when the long axis direction is perpendicular to the incident wave. The study provides the theory of the manufacture of photonic crystals.%为了研究超晶格结构对光子晶体禁带的影响,应用时域有限差分法对圆/椭圆、圆/复合柱超晶格结构光子晶体的传输特性进行了计算,得到了相应的透射谱.结果表明,对圆/椭圆超晶格,禁带宽度随椭圆柱截面积的增大而变宽,中心频率变大;对于圆/复合柱超晶格结构,椭圆柱内接于圆孔时,禁带宽度随截面积的增大而变窄,中心频率变小;当长轴垂直入射波方向时,高频段出现较宽禁带,低频禁带完全消失;而椭圆孔中内嵌圆柱时,禁带宽度变化与前者相反.该研究为光子晶体器件的制作提供了理论依据.
Lattice Quantum Chromodynamics
Sachrajda, C. T.
2016-10-01
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...
Parametric lattice Boltzmann method
Shim, Jae Wan
2017-06-01
The discretized equilibrium distributions of the lattice Boltzmann method are presented by using the coefficients of the Lagrange interpolating polynomials that pass through the points related to discrete velocities and using moments of the Maxwell-Boltzmann distribution. The ranges of flow velocity and temperature providing positive valued distributions vary with regulating discrete velocities as parameters. New isothermal and thermal compressible models are proposed for flows of the level of the isothermal and thermal compressible Navier-Stokes equations. Thermal compressible shock tube flows are simulated by only five on-lattice discrete velocities. Two-dimensional isothermal and thermal vortices provoked by the Kelvin-Helmholtz instability are simulated by the parametric models.
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.
Mei, Yang; Chen, Bo-Wei; Wei, Chen-Fu; Zheng, Wen-Chen
2016-09-01
The high-order perturbation formulas based on the two-mechanism model are employed to calculate the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) for two approximately rhombic W5+ centers in KTiOPO4 (KTP) crystal. In the model, both the widely-applied crystal-field (CF) mechanism concerning the interactions of CF excited states with the ground state and the generally-neglected charge-transfer (CT) mechanism concerning the interactions of CT excited states with the ground state are included. The calculated results agree with the experimental values, and the signs of constants Ai are suggested. The calculations indicate that (i) for the high valence state dn ions in crystals, the contributions to spin-Hamiltonian parameters should take into account both the CF and CT mechanisms and (ii) the large g-shifts |Δgi | (=|gi-ge |, where ge≈ 2.0023) for W5+ centers in crystals are due to the large spin-orbit parameter of free W5+ ion.
Hydrodynamic behaviour of Lattice Boltzmann and Lattice BGK models
Behrend, O; Warren, P
1993-01-01
Abstract: We present a numerical analysis of the validity of classical and generalized hydrodynamics for Lattice Boltzmann Equation (LBE) and Lattice BGK methods in two and three dimensions, as a function of the collision parameters of these models. Our analysis is based on the wave-number dependence of the evolution operator. Good ranges of validity are found for BGK models as long as the relaxation time is chosen smaller than or equal to unity. The additional freedom in the choice of collision parameters for LBE models does not seem to give significant improvement.
Directory of Open Access Journals (Sweden)
P. Yang
2012-10-01
Full Text Available We present a new remote sensing technique to infer the average asymmetry parameter of ice crystals near cloud top from multi-directional polarization measurements. The method is based on previous findings that (a complex aggregates of hexagonal crystals generally have scattering phase matrices resembling those of their components; and (b scattering phase matrices systematically vary with aspect ratios of crystals and their degree of microscale surface roughness. Ice cloud asymmetry parameters are inferred from multi-directional polarized reflectance measurements by searching for the closest fit in a look-up table of simulated polarized reflectances computed for cloud layers that contain individual, randomly oriented hexagonal columns and plates with varying aspect ratios and roughness values. The asymmetry parameter of the hexagonal particle that leads to the best fit with the measurements is considered the retrieved value. For clouds with optical thickness less than 5, the cloud optical thickness must be retrieved simultaneously with the asymmetry parameter, while for optically thicker clouds the asymmetry parameter retrieval is independent of cloud optical thickness. Evaluation of the technique using simulated measurements based on the optical properties of a number of complex particles and their mixtures shows that the ice crystal asymmetry parameters are generally retrieved to within 5%, or about 0.04 in absolute terms. The retrieval scheme is largely independent of calibration errors, range and sampling density of scattering angles and random noise in the measurements. The approach can be applied to measurements of past, current and future airborne and satellite instruments that measure multi-directional polarized reflectances of ice-topped clouds.
Directory of Open Access Journals (Sweden)
B. van Diedenhoven
2012-06-01
Full Text Available We present a new remote sensing technique to infer the average asymmetry parameter of ice crystals near cloud top from multi-directional polarization measurements. The method is based on previous findings that (a complex aggregates of hexagonal crystals generally have scattering phase matrices resembling those of their components and (b scattering phase matrices systematically vary with aspect ratios of crystals and their degree of microscale surface roughness. Ice cloud asymmetry parameters are inferred from multi-directional polarized reflectance measurements by searching for the closest fit in a look-up table of simulated polarized reflectances computed for cloud layers that contain individual hexagonal columns and plates with varying aspect ratios and roughness values. The asymmetry parameter of the hexagonal particle that leads to the best fit with the measurements is considered the retrieved value. For clouds with optical thickness less than 5, the cloud optical thickness must be retrieved simultaneously with the asymmetry parameter, while for optically thicker clouds the asymmetry parameter retrieval is independent of cloud optical thickness. Evaluation of the technique using simulated measurements based on the optical properties of a number of complex particles and their mixtures shows that the ice crystal asymmetry parameters are generally retrieved to within 5%, or about 0.04 in absolute terms. The retrieval scheme is largely independent of calibration errors, range and sampling density of scattering angles and random noise in the measurements. The approach can be readily applied to measurements of past, current and future airborne and satellite instruments that measure multi-directional polarized reflectances of ice-topped clouds.
Zhang, Limin; Jiang, Weilin; Dissanayake, Amila; Peng, Jinxin; Ai, Wensi; Zhang, Jiandong; Zhu, Zihua; Wang, Tieshan; Shutthanandan, Vaithiyalingam
2016-06-01
Lattice disorder and compositional changes in InxGa1-xN (x = 0.32, 0.47, 0.7, 0.8, and 1.0) films on GaN/Al2O3 substrates, induced by room-temperature irradiation of 5 MeV Xe ions, have been investigated using both Rutherford backscattering spectrometry under ion-channeling conditions and time-of-flight secondary ion mass spectrometry. The results show that for a fluence of 3 × 1013 cm-2, the relative level of lattice disorder in InxGa1-xN increases monotonically from 59% to 90% with increasing indium concentration x from 0.32 to 0.7; a further increase in x up to 1.0 leads to little increase in the disorder level. In contrast to Ga-rich InxGa1-xN (x = 0.32 and 0.47), significant volume swelling of up to ˜25% accompanied with oxidation in In-rich InxGa1-xN (x = 0.7, 0.8, and 1.0) is observed. In addition, irradiation-induced atomic mixing occurs at the interface of In-rich InxGa1-xN and GaN. The results from this study indicate an extreme susceptibility of the high In-content InxGa1-xN to heavy-ion irradiation, and suggest that cautions must be exercised in applying ion-implantation techniques to these materials at room temperature. Further studies of the irradiation behavior at elevated temperatures are warranted.
Energy Technology Data Exchange (ETDEWEB)
Zhang, Limin; Jiang, Weilin; Dissanayake, Amila C.; Peng, Jinxin; Ai, Wensi; Zhang, Jiandong; Zhu, Zihua; Wang, Tieshan; Shutthanandan, V.
2016-06-27
Lattice disorder and compositional changes in InxGa1-xN (x=0.32, 0.47, 0.7, 0.8 and 1.0) films on GaN/Al2O3 substrates, induced by room-temperature irradiation of 5 MeV Xe ions, have been investigated using both Rutherford backscattering spectrometry under ion-channeling conditions and time-of-flight secondary ion mass spectrometry. The results show that for a fluence of 3E13 cm-2, the relative level of lattice disorder in InxGa1-xN increases monotonically from 59% to 90% with increasing indium concentration x from 0.32 to 0.7; a further increase in x up to 1.0 leads to little increase in the disorder level. In contrast to Ga-rich InxGa1-xN (x=0.32 and 0.47), significant volume swelling of up to ~25% accompanied with oxidation in In-rich InxGa1-xN (x=0.7, 0.8 and 1.0) is observed. In addition, irradiation-induced atomic mixing occurs at the interface of In-rich InxGa1-xN and GaN. The results from this study indicate an extreme susceptibility of the high In-content InxGa1-xN to heavy-ion irradiation, and suggest that cautions must be exercised in applying ion-implantation techniques to these materials at room temperature. Further studies of the irradiation behavior at elevated temperatures are warranted.
Dual Lattice of ℤ-module Lattice
Directory of Open Access Journals (Sweden)
Futa Yuichi
2017-07-01
Full Text Available In this article, we formalize in Mizar [5] the definition of dual lattice and their properties. We formally prove that a set of all dual vectors in a rational lattice has the construction of a lattice. We show that a dual basis can be calculated by elements of an inverse of the Gram Matrix. We also formalize a summation of inner products and their properties. Lattice of ℤ-module is necessary for lattice problems, LLL(Lenstra, Lenstra and Lovász base reduction algorithm and cryptographic systems with lattice [20], [10] and [19].
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.
Two-Dimentional Photonic Crystal Waveguides
DEFF Research Database (Denmark)
Søndergaard, Thomas; Dridi, Kim
1999-01-01
possible a novel class of optical microcavities, whereas line defects make possible a novel class of waveguides. In this paper we will analyze two-dimensional photonic crystal waveguides based on photonic crystals with rods arranged on a triangular and a square lattice using a plane-wave expansion method...... and a finite-difference-time-domain (FDTD) method. Design parameters, i.e. dielectric constants, rod diameter and waveguide width, where these waveguides are single-moded and multi-moded will be given. We will also show our recent results regarding the energy-flow (the Poynting vector) in these waveguides...
Matter-wave bright solitons in effective bichromatic lattice potentials
Indian Academy of Sciences (India)
Golam Ali Sekh
2013-08-01
Matter-wave bright solitons in bichromatic lattice potentials are considered and their dynamics for different lattice environments are studied. Bichromatic potentials are created from superpositions of (i) two linear optical lattices and (ii) a linear and a nonlinear optical lattice. Effective potentials are found for the solitons in both bichromatic lattices and a comparative study is done on the dynamics of solitons with respect to the effective potentials. The effects of dispersion on solitons in bichromatic lattices are studied and it is found that the dispersive spreading can be minimized by appropriate combinations of lattice and interaction parameters. Stability of nondispersive matter-wave solitons is checked from phase portrait analysis.
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.
Ground-state phase diagram of the Kondo lattice model on triangular-to-kagome lattices
Akagi, Yutaka; Motome, Yukitoshi
2012-01-01
We investigate the ground-state phase diagram of the Kondo lattice model with classical localized spins on triangular-to-kagome lattices by using a variational calculation. We identify the parameter regions where a four-sublattice noncoplanar order is stable with a finite spin scalar chirality while changing the lattice structure from triangular to kagome continuously. Although the noncoplanar spin states appear in a wide range of parameters, the spin configurations on the kagome network beco...
Measurements of Al concentration in the primary Si crystals from the rheocast Al-15.5 wt% Si alloy
Energy Technology Data Exchange (ETDEWEB)
Kim, G.H.; Lee, J.C.; Lee, H.I. [Korea Inst. of Science and Technology, Seoul (Korea, Republic of); Lee, J.I. [Chungju National Univ. (Korea, Republic of). Dept. of Materials Science and Engineering
1997-10-01
The purpose of the present study is to investigate the distribution of Al in the primary crystal of Si in rheocast hypereutectic Al-Si alloy. Lattice parameters of primary Si crystals were determined using relative positions of the higher order Laue zone (HOLZ) lines recorded from the CBED patterns. The measured lattice parameters were then converted to the Al concentrations to compare with EPMA measurements for the accurate determination of solute concentration profile in the primary Si and to understand the role of solute redistribution on the microstructural change in hypereutectic Al-Si alloy during rheocasting.
Wong, D. F.; Young, K.; Ng, K. Y. S.
2016-12-01
The c/a unit-cell aspect ratios of CaCu5-structured AB5 and C14 Laves phase AB2 metal hydride alloy families are generally correlated to pressure-concentration-temperature hysteresis and degree of alloy pulverization. Structures of substituted LaNi4 X and C14 Ti4Mn7 X compositions and their hydrides in the α-phase were calculated by first principles using density functional theory to look at the c/a ratio and its relationship to initial lattice expansion. Lattice expansion with respect to the lattice parameters and lattice volume in the α-phase hydrides were analyzed, and a general trend in lattice expansion in the direction of higher resistance to elastic deformation was observed to correlate well to the trends in hysteresis measured in AB5 and C14 AB2 type alloys. Lattice expansion is noted to induce microstrains within the crystal lattice, and the anisotropy in the LaNi4 X and Ti4Mn7 X alloys played a role in determining the direction of higher resistance to deformation. Lattice expansions both measured and calculated have been linked to capacity degradation measurements as well as to hysteresis (a measure of irreversible energy losses due to lattice plastic deformation), which may be related to the dislocations and defects formed during hydrogenation.
Surface dynamics during environmental degradation of crystal surfaces
Energy Technology Data Exchange (ETDEWEB)
De Yoreo, J; Smolsky, I
1999-04-03
The Final Report describes results of further investigation of nature of vicinal sectorality in KDP crystals. Part I contains data of quantitative estimation of distinctions between the lattice parameters in the neighbor growth sectors and vicinal sectors of some rapidly grown KDP and DKDP crystals. It demonstrates opportunities of the plane wave X-ray topography for quantitative characterization of crystals grown in known conditions. Part II gives description of some mechanisms of striations formation in which the vicinal sectorality takes an important part.
Optimized photonic crystal design for quantum well infrared photodetectors
Reininger, P.; Kalchmair, S.; Gansch, R.; Andrews, A. M.; Detz, H.; Zederbauer, T.; Ahn, S. I.; Schrenk, W.; Strasser, G.
2012-06-01
The performance of quantum well infrared photodetectors (QWIP) can be significantly enhanced combining it with a photonic crystal slab (PCS) resonator. In such a system the chosen PCS mode is designed to coincide with the absorption maximum of the photodetector by adjusting the lattice parameters. However there is a multitude of parameter sets that exhibit the same resonance frequency of the chosen PCS mode. We have investigated how the choice of the PC design can be exploited for a further enhancement of QWIPs. Several sets of lattice parameters that exhibit the chosen PCS mode at the same resonance frequency have been obtained and the finite difference time domain method was used to simulate the absorption spectra of the different PCS. A photonic crystal slab quantum well infrared photodetector with three different photonic crystal lattice designs that exhibit the same resonance frequency of the chosen PCS mode were designed, fabricated and measured. This work shows that the quality factor of a PCS-QWIP and therefore the absorption enhancement can be increased by an optimized PCS design. The improvement is a combined effect of a changed lattice constant, PC normalized radius and normalized slab thickness. An enhancement of the measured photocurrent of more than a factor of two was measured.
Directory of Open Access Journals (Sweden)
B. van Diedenhoven
2013-03-01
Full Text Available A new method to retrieve ice cloud asymmetry parameters from multi-directional polarized reflectance measurements is applied to measurements of the airborne Research Scanning Polarimeter (RSP obtained during the CRYSTAL-FACE campaign in 2002. The method assumes individual hexagonal ice columns and plates serve as proxies for more complex shapes and aggregates. The closest fit is searched in a look-up table of simulated polarized reflectances computed for cloud layers that contain individual, randomly oriented hexagonal columns and plates with a virtually continuous selection of aspect ratios and distortion. The asymmetry parameter, aspect ratio and distortion of the hexagonal particle that leads to the best fit with the measurements are considered the retrieved values. Two cases of thick convective clouds and two cases of thinner anvil cloud layers are analyzed. Median asymmetry parameters retrieved by the RSP range from 0.76 to 0.78, and are generally smaller than those currently assumed in most climate models and satellite retrievals. In all cases the measurements indicate roughened or distorted ice crystals, which is consistent with previous findings. Retrieved aspect ratios in three of the cases range from 0.9 to 1.6, indicating compact particles dominate the cloud-top shortwave radiation. Retrievals for the remaining case indicate plate-like ice crystals with aspect ratios around 0.3. The RSP retrievals are qualitatively consistent with the CPI images obtained in the same cloud layers. Retrieved asymmetry parameters are compared to those determined in situ by the Cloud Integrating Nephelometer (CIN. For two cases, the median values of asymmetry parameter retrieved by CIN and RSP agree within 0.01, while for the two other cases RSP asymmetry parameters are about 0.03–0.05 greater than those obtained by the CIN. Part of this bias might be explained by vertical variation of the asymmetry parameter or ice shattering on the CIN probe, or both.
van Diedenhoven, B.; Cairns, B.; Fridlind, A. M.; Ackerman, A. S.; Garrett, T. J.
2013-03-01
A new method to retrieve ice cloud asymmetry parameters from multi-directional polarized reflectance measurements is applied to measurements of the airborne Research Scanning Polarimeter (RSP) obtained during the CRYSTAL-FACE campaign in 2002. The method assumes individual hexagonal ice columns and plates serve as proxies for more complex shapes and aggregates. The closest fit is searched in a look-up table of simulated polarized reflectances computed for cloud layers that contain individual, randomly oriented hexagonal columns and plates with a virtually continuous selection of aspect ratios and distortion. The asymmetry parameter, aspect ratio and distortion of the hexagonal particle that leads to the best fit with the measurements are considered the retrieved values. Two cases of thick convective clouds and two cases of thinner anvil cloud layers are analyzed. Median asymmetry parameters retrieved by the RSP range from 0.76 to 0.78, and are generally smaller than those currently assumed in most climate models and satellite retrievals. In all cases the measurements indicate roughened or distorted ice crystals, which is consistent with previous findings. Retrieved aspect ratios in three of the cases range from 0.9 to 1.6, indicating compact particles dominate the cloud-top shortwave radiation. Retrievals for the remaining case indicate plate-like ice crystals with aspect ratios around 0.3. The RSP retrievals are qualitatively consistent with the CPI images obtained in the same cloud layers. Retrieved asymmetry parameters are compared to those determined in situ by the Cloud Integrating Nephelometer (CIN). For two cases, the median values of asymmetry parameter retrieved by CIN and RSP agree within 0.01, while for the two other cases RSP asymmetry parameters are about 0.03-0.05 greater than those obtained by the CIN. Part of this bias might be explained by vertical variation of the asymmetry parameter or ice shattering on the CIN probe, or both.
Energy Technology Data Exchange (ETDEWEB)
Laumer, Bernhard [Walter Schottky Institut and Physics Department, Technische Universitaet Muenchen, Am Coulombwall 4, 85748 Garching (Germany); I. Physikalisches Institut, Justus-Liebig-Universitaet Giessen, Heinrich-Buff-Ring 16, 35392 Giessen (Germany); Schuster, Fabian; Stutzmann, Martin [Walter Schottky Institut and Physics Department, Technische Universitaet Muenchen, Am Coulombwall 4, 85748 Garching (Germany); Bergmaier, Andreas; Dollinger, Guenther [Universitaet der Bundeswehr Muenchen, Fakultaet fuer Luft- und Raumfahrttechnik, Werner-Heisenberg-Weg 39, 85577 Neubiberg (Germany); Eickhoff, Martin [I. Physikalisches Institut, Justus-Liebig-Universitaet Giessen, Heinrich-Buff-Ring 16, 35392 Giessen (Germany)
2013-06-21
Zn{sub 1-x}Mg{sub x}O epitaxial films with Mg concentrations 0{<=}x{<=}0.3 were grown by plasma-assisted molecular beam epitaxy on a-plane sapphire substrates. Precise determination of the Mg concentration x was performed by elastic recoil detection analysis. The bandgap energy was extracted from absorption measurements with high accuracy taking electron-hole interaction and exciton-phonon complexes into account. From these results a linear relationship between bandgap energy and Mg concentration is established for x{<=}0.3. Due to alloy disorder, the increase of the photoluminescence emission energy with Mg concentration is less pronounced. An analysis of the lattice parameters reveals that the epitaxial films grow biaxially strained on a-plane sapphire.
New Tricks of the Trade for Crystal Structure Refinement.
Li, Jinjin; Abramov, Yuriy A; Doherty, Michael F
2017-07-26
Accurate crystal structures and their experimental uncertainties, determined by X-ray diffraction/neutron diffraction techniques, are vital for crystal engineering studies, such as polymorph stability and crystal morphology calculations. Because of differences in crystal growth and data measurement conditions, crystallographic databases often contain multiple entries of varying quality of the same compound. The choice of the most reliable and best quality crystal structure from many very similar structures remains an unresolved problem, especially for nonexperts. In addition, while crystallographers can make use of some professional software (i.e., Materials Studio) for structure refinement, noncrystallographers may not have access to it. In the present paper, we propose a simple method to study the sensitivity of the crystal lattice energy to changes in the structural parameters, which creates a diagnostic tool to test the quality of crystal structure files and to improve the low-quality structures based on lattice energy distribution. Thus, noncrystallographers could take the proposed idea and program/optimize crystal structure by themselves. They can have their in-house program to determine the reliability of the selected crystal data and then use the best quality data or carry out structural optimization for low-quality data. The proposed method will benefit a broad cross-section of scientific researchers, especially those in solid-state and physical chemistry.
Existence and stability of multisite breathers in honeycomb and hexagonal lattices
Energy Technology Data Exchange (ETDEWEB)
Koukouloyannis, V [Department of Physics, Section of Astrophysics, Astronomy and Mechanics, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Kevrekidis, P G; Law, K J H [Department of Mathematics and Statistics, University of Massachusetts, Amherst MA 01003-4515 (United States); Kourakis, I [Centre for Plasma Physics, Queen' s University Belfast, BT7 1 NN (United Kingdom); Frantzeskakis, D J, E-mail: vkouk@physics.auth.g [Department of Physics, University of Athens, Panepistimiopolis, Zografos, Athens 15784 (Greece)
2010-06-11
We study the existence and stability of multisite discrete breathers in two prototypical non-square Klein-Gordon lattices, namely a honeycomb and a hexagonal one. In the honeycomb case we consider six-site configurations and find that for soft potential and positive coupling the out-of-phase breather configuration and the charge-two vortex breather are linearly stable, while the in-phase and charge-one vortex states are unstable. In the hexagonal lattice, we first consider three-site configurations. In the case of soft potential and positive coupling, the in-phase configuration is unstable and the charge-one vortex is linearly stable. The out-of-phase configuration here is found to always be linearly unstable. We then turn to six-site configurations in the hexagonal lattice. The stability results in this case are the same as in the six-site configurations in the honeycomb lattice. For all configurations in both lattices, the stability results are reversed in the setting of either hard potential or negative coupling. The study is complemented by numerical simulations which are in very good agreement with the theoretical predictions. Since neither the form of the on-site potential nor the sign of the coupling parameter involved have been prescribed, this description can accommodate inverse-dispersive systems (e.g. supporting backward waves) such as transverse dust-lattice oscillations in dusty plasma (Debye) crystals or analogous modes in molecular chains.
Hamiltonian tomography of photonic lattices
Ma, Ruichao; Owens, Clai; LaChapelle, Aman; Schuster, David I.; Simon, Jonathan
2017-06-01
In this paper we introduce an approach to Hamiltonian tomography of noninteracting tight-binding photonic lattices. To begin with, we prove that the matrix element of the low-energy effective Hamiltonian between sites α and β may be obtained directly from Sα β(ω ) , the (suitably normalized) two-port measurement between sites α and β at frequency ω . This general result enables complete characterization of both on-site energies and tunneling matrix elements in arbitrary lattice networks by spectroscopy, and suggests that coupling between lattice sites is a topological property of the two-port spectrum. We further provide extensions of this technique for measurement of band projectors in finite, disordered systems with good band flatness ratios, and apply the tool to direct real-space measurement of the Chern number. Our approach demonstrates the extraordinary potential of microwave quantum circuits for exploration of exotic synthetic materials, providing a clear path to characterization and control of single-particle properties of Jaynes-Cummings-Hubbard lattices. More broadly, we provide a robust, unified method of spectroscopic characterization of linear networks from photonic crystals to microwave lattices and everything in between.
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)
Effect of impurities and growth parameters on the quality of Tl3AsSe3 optical crystal
Singh, N. B.; Su, Ching-Hua; Arnold, Bradley; Choa, Fow-Sen; Nagaradona, Teja
2016-10-01
Thallium arsenic selenide (Tl3AsSe3) stoichiometric source materials suitable for crystal growth was synthesized in a horizontal furnace using purified parent components Tl, As and Se. Single crystal was grown using a two zone vertical Bridgman furnace using capillary for nucleation. A thermal gradient 18-20 K/cm and growth speed of 1 cm/day was used in vertical Bridgman furnace during crystal growth. Crystals were free from micro cracks and precipitates and demonstrated good fabricability. Results indicated that lower gradient and low growth rate are key to reduce thermal stresses in this ternary Tl-As-Se material system. Measured dielectric values in the range of 10 Hz to 100 KHz were almost constant indicating its suitability for applications in a range of frequency where constant dielectric is required.
Energy Technology Data Exchange (ETDEWEB)
Wang, Huei-Sen, E-mail: huei@mail.isu.edu.tw [Department of Materials Science and Engineering, I-Shou University, Kaohsiung County 84001, Taiwan (China); Chiou, Mau-Sheng; Chen, Hou-Guang [Department of Materials Science and Engineering, I-Shou University, Kaohsiung County 84001, Taiwan (China); Jang, Jason Shian-Ching [Department of Mechanical Engineering, National Central University, Taoyuan County 32001, Taiwan (China)
2011-09-15
This study investigated the effects of the initial welding temperature (IWT) and welding parameters on the crystallization behaviors of laser spot welded (Zr{sub 53}Cu{sub 30}Ni{sub 9}Al{sub 8})Si{sub 0.5} bulk metallic glass (BMG). After the welding process, the microstructure evolution, glass-forming ability (GFA) and mechanical properties of the welded samples were determined by a combination of scanning electron microscopy (SEM), transmission electron microscopy (TEM), differential scanning calorimetry (DSC) and the Vicker's micro-hardness test. The results showed that the heat-affected zone (HAZ) crystallization seemed avoidable under the room temperature welding process. However, with a combination of a lower energy input (welding Condition C) and a lower IWT (at 0 deg. C), a crystallization-free HAZ was finally obtained. Using the above welding condition into the refined heat flow equation, a critical retention time of 79 ms for the crystallization temperature interval was estimated. Moreover, as the laser welded samples came to crystallization in the HAZ, it was observed that a higher content of spherical-type crystalline precipitates tended to result in a higher value of glass transition temperature, T{sub g}. Therefore, the GFA indices, {Delta}T{sub x}, {gamma} and {gamma}{sub m}, were reduced. Furthermore, it was found that the micro-hardness value in the HAZ crystallization area was decreased due to the massive cracks formed in most parts of the crystalline precipitates. For a crystallization-free HAZ, the hardness seemed unaffected.
Energy Technology Data Exchange (ETDEWEB)
Wright, A.F.
1999-02-01
Charge-state calculations based on density-functional theory are used to study the formation energy of hydrogen in wurtzite and zinc-blende GaN as a function of Fermi level Comparison of these results reveals notable differences including a 0.56 eV lower formation energy for H2 in wurtzite, and different configurations for H2 and H- in the two crystal structures. Furthermore, H+ is found to be equally stable at bond-centered and anti-bonding sites in wurtzite, whereas it is unstable at a bond-centered site in zinc blende. These differences are due to distinct features of the two crystal structures including: the lower symmetry of wurtzite which provides a wider selection of bonding sites for H+, and the existence of extended three-fold symmetric channels oriented along the c-axis in wurtzite which provide more favorable bonding configurations for H2 and H-.N-H+ stretch-mode vibration frequencies, clustering of ?3+ in p-type material, and diffusion barriers for H" are also investigated in wurtzite GaN. A diffusion barrier of 1.6 eV is found for H- in wurtzite GaN, significantly lower than a previous estimate, and a tendency for H+ clustering in p-type material is found.
Institute of Scientific and Technical Information of China (English)
WANG Qiong; YAN Chang-Chun; ZHANG Ling-Ling; CUI Yi-Ping
2008-01-01
@@ By means of the transfer-matrix method, the effects of parameter modulation on the quality of near-field imaging in one-dimensional photonic crystal consisting of alternately Lett-handed material and right-handed material are investigated.Based on analyses of the recovery rate and ph'ase shift, the results show that the imaging quality is not obviously affected by the minor changes of layer thickness.In addition, by modulating the material parameters of the Lett-handed material, it is found that for both the real part and the imaginary part, the system is more sensitive to the permeability than the permittivity for the TE wave.For the TM wave, it is reverse.These properties are very useful to fabricate Lett-handed material photonic crystals in practice.
Crystallization of mullite from kaolin according to optical spectroscopy of impurity ions
Igo, A. V.
2017-06-01
The luminescence spectra of Cr3+ and Eu3+ ions embedded in mullite ceramic samples are studied. The samples were annealed at temperatures from 600 to 1200°C. Beginning at a temperature of 890°C, the spectra demonstrated the presence of a newly formed crystal phase. At temperatures from 920 to 1200°C, the crystalline form manifested itself as a stable mullite phase. A temperature of 920°C corresponded to a sharp change in the symmetry of the crystal field around Eu3+ (phase transition). The parameters of the spectral lines of ions were used to estimate the mullite crystal-lattice disorder and the residual deformations in ceramic samples. The spread of the mullite crystal-lattice parameter is determined as |Δ a/a| ≈ 0.028 and is independent of the annealing temperature.
Unverzagt, M; Ahrens, J; Annand, J R M; Arends, H J; Beck, R; Bekrenev, V; Boillat, B; Braghieri, A; Branford, D; Briscoe, W J; Brudvik, J W; Cherepnya, S; Codling, R; Downie, E J; Filkov, L V; Glazier, D I; Gregor, R; Heid, E; Hornidge, D; Jahn, O; Kashevarov, V L; Kondratiev, R; Korolija, M; Kotulla, M; Krambrich, D; Krusche, B; Lang, M; Lisin, V; Livingston, K; Lugert, S; MacGregor, I J D; Manley, D M; Martinez-Fabregate, M; McGeorge, J C; Mekterovic, D; Metag, V; Nefkens, B M K; Nikolaev, A; Novotny, R; Owens, R O; Pedroni, P; Polonski, A; Prakhov, S N; Price, J W; Rosner, G; Rost, M; Rostomyan, T; Schumann, S; Sober, D; Starostin, A; Supek, I; Tarbert, C M; Thomas, A; Walcher, Th; Watts, D P; Zehr, F
2008-01-01
A precise measurement of the Dalitz plot parameter, alpha, for the eta->3pi^0 decay is presented. The experiment was performed with the Crystal Ball and TAPS large acceptance photon detectors at the tagged photon beam facility of the MAMI-B electron accelerator in Mainz. High statistics of 1.8*10^6 eta->3pi^0 events were obtained, giving the result alpha = -0.032 \\pm 0.002_{stat} \\pm 0.002_{syst}.
Phonon band structures of the three dimensional latticed pentamode metamaterials
Directory of Open Access Journals (Sweden)
Guan Wang
2017-02-01
Full Text Available The artificially designed three-dimensional (3D pentamode metamaterials have such an extraordinary characteristic that the solid materials behave like liquids. Meanwhile, the ideal structure of the pentamode metamaterials arranges in the same way as that of the diamond crystals. In the present research, we regard three types of pentamode metamaterials derived from the 3D crystal lattices as research objects. The phonon band structures of the candidate pentamode structures are calculated by using the finite element method (FEM. We illustrate the relation between the ratio of the bulk modulus B and the shear modulus G of different combinations of D and d. Finally, we find out the relationship between the phonon band structure and the structure parameters. It is useful for generating the phonon band structure and controlling elastic wave propagation.
Capponi, Sylvain
2017-01-01
We present numerical evidence that the spin-1/2 Heisenberg model on the two-dimensional checkerboard lattice exhibits several magnetization plateaus for m =0 , 1 /4 , 1 /2 , and 3 /4 , where m is the magnetization normalized by its saturation value. These incompressible states correspond to somewhat similar valence-bond crystal phases that break lattice symmetries, though they are different from the already established plaquette phase for m =0 . Our results are based on exact diagonalization as well as density-matrix renormalization-group large-scale simulations and interpreted in terms of simple parameter-free trial wave functions.
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].
The growth of sapphire single crystals
Directory of Open Access Journals (Sweden)
STEVAN DJURIC
2001-06-01
Full Text Available Sapphire (Al2O3 single crystals were grown by the Czochralski technique both in air and argon atmospheres. The conditions for growing sapphire single crystals were calculated by using a combination of Reynolds and Grashof numbers. Acritical crystal diameter dc = 20 mm and the critical rate of rotation wc = 20 rpm were calculated from the hydrodynamics of the melt. The value of the rate of crystal growth was experimentally found to be 3.5 mm/h. According to our previous experiments, it was confirmed that three hours exposures to conc. H3PO4 at 593 K was suitable for chemical polishing. Also, three hours exposure to conc.H3PO4 at 523 K was found to be a suitable etching solution. The lattice parameters a = 0.47573 nm and c = 1.29893 nm were determined by X-ray powder diffraction. The obtained results are discussed and compared with published data.
The Magnetic Ordering in Diluted Crystal Magnets with Indirect Exchange Interaction
Belokon, V. I.; Nefedev, K. V.; Savunov, M. A.
2006-01-01
The closed system of equations for a determination of parameters distribution function for random interaction fields was calculated analytically. The estimations of critical concentrations for phase transitions in diluted crystal magnets with face centered cubic (fcc), volume centered cubic (vcc) and simple cubic (sc) lattices with interaction of Ruderman-Kittel-Kasua-Yosida between spins were made.
Studies on an L-leucine hydriodide semiorganic crystal for frequency conversion applications
Baskaran, P.; Vimalan, M.; Anandan, P.; Bakiyaraj, G.; Kirubavathi, K.; Praveen, S. G.; Selvaraju, K.
2016-03-01
An L-leucine hydriodide semiorganic crystal has been synthesized and grown by a slow evaporation technique. The lattice parameters of the grown crystal have been confirmed using single-crystal x-ray diffractometry. Various functional groups present in the crystal were identified by Fourier transform infrared (FTIR spectral) assessment. The optical transmission percentage of the crystal was ascertained by UV-vis-near-infrared (NIR) studies. The thermal stability of the crystal was determined by thermogravimetric and differential thermal analysis curves. The mechanical behavior of the crystal was studied using the Vicker’s microhardness analysis. The dielectric properties of the crystal have been investigated for varying temperatures. The second-harmonic generation efficiency was measured by the Kurtz and Perry powder technique and the efficiency is comparable to that of potassium dihydrogen orthophosphate.