Filtering of elastic waves by opal-based hypersonic crystal.

Science.gov (United States)

Salasyuk, Alexey S; Scherbakov, Alexey V; Yakovlev, Dmitri R; Akimov, Andrey V; Kaplyanskii, Alexander A; Kaplan, Saveliy F; Grudinkin, Sergey A; Nashchekin, Alexey V; Pevtsov, Alexander B; Golubev, Valery G; Berstermann, Thorsten; Brüggemann, Christian; Bombeck, Michael; Bayer, Manfred

2010-04-14

We report experiments in which high quality silica opal films are used as three-dimensional hypersonic crystals in the 10 GHz range. Controlled sintering of these structures leads to well-defined elastic bonding between the submicrometer-sized silica spheres, due to which a band structure for elastic waves is formed. The sonic crystal properties are studied by injection of a broadband elastic wave packet with a femtosecond laser. Depending on the elastic bonding strength, the band structure separates long-living surface acoustic waves with frequencies in the complete band gap from bulk waves with band frequencies that propagate into the crystal leading to a fast decay.

Magnetocaloric properties of the hexagonal HoMnO{sub 3} single crystal revisited

Energy Technology Data Exchange (ETDEWEB)

Balli, M., E-mail: Mohamed.balli@Usherbrooke.ca [Regroupement québécois sur les matériaux de pointe, Département de physique, Université de Sherbrooke, QC, Canada J1K 2R1 (Canada); Roberge, B.; Vermette, J.; Jandl, S. [Regroupement québécois sur les matériaux de pointe, Département de physique, Université de Sherbrooke, QC, Canada J1K 2R1 (Canada); Fournier, P. [Regroupement québécois sur les matériaux de pointe, Département de physique, Université de Sherbrooke, QC, Canada J1K 2R1 (Canada); Canadian Institute for Advanced Research, Toronto, Ontario, Canada M5G 1Z8 (Canada); Gospodinov, M.M. [Institute of Solid State Physics, Bulgarian Academy of Science, Sofia 1184 (Bulgaria)

2015-12-01

Magnetic and magnetocaloric properties of the hexagonal HoMnO{sub 3} single crystal have been revisited. It was found that the magnetocaloric effect shown by HoMnO{sub 3} strongly depends on the crystal orientation in respect to the applied magnetic field. Consequently, a large thermal effect can be induced by spinning the single crystal HoMnO{sub 3} around the a (or b) axis in a constant magnetic field instead of the conventional magnetization–demagnetization process. Under 7 T, the maximum rotating entropy change was evaluated to be about 8 J/kg K. The associated adiabatic temperature change reaches a value of about 5 K. These values are comparable to those of the other oxides exhibiting a large rotating magnetocaloric effect. The presence of both conventional and rotating thermal effects makes the hexagonal HoMnO{sub 3} more interesting from a practical point of view.

Elastic properties and 2D icosahedral bonding in borides of hexagonal WC type

International Nuclear Information System (INIS)

Music, Denis; Schneider, Jochen M.

2005-01-01

Using ab initio calculations we have identified materials with bulk moduli comparable to cubic BN. These are WB, IrB, ReB and OsB crystallizing in the hexagonal WC structure. In the (0 0 0 2) planes of these compounds, we find 2D icosahedral bonding between adjacent B atoms, which has previously not been reported

Elastic properties and 2D icosahedral bonding in borides of hexagonal WC type

Energy Technology Data Exchange (ETDEWEB)

Music, Denis [Materials Chemistry, RWTH-Aachen, Kopernikusstr. 16, D-52074 Aachen (Germany)]. E-mail: music@mch.rwth-aachen.de; Schneider, Jochen M. [Materials Chemistry, RWTH-Aachen, Kopernikusstr. 16, D-52074 Aachen (Germany)

2005-01-15

Using ab initio calculations we have identified materials with bulk moduli comparable to cubic BN. These are WB, IrB, ReB and OsB crystallizing in the hexagonal WC structure. In the (0 0 0 2) planes of these compounds, we find 2D icosahedral bonding between adjacent B atoms, which has previously not been reported.

Effect of elastic anisotropy of crystal grain on stress intensity factor

Energy Technology Data Exchange (ETDEWEB)

Kamaya, Masayuki [Inst. of Nuclear Safety System Inc., Mihama, Fukui (Japan)

2002-09-01

The stress intensity factor (SIF) is used widely for evaluating integrity of cracked components. Usually, the SIF obtained under isotropic elastic conditions is used for the evaluations. Although, macroscopic elastic behaviors of polycrystal materials can be considered isotropic, each crystal has anisotropic elastic properties. This implies that if the crack size is small and the influence of anisotropic elastic properties on the stress around cracks is significant, the SIF evaluated under anisotropic elastic conditions may differ from the SIF obtained under isotropic elastic conditions. In the present study, the effect of anisotropic elasticity on the SIF was evaluated by using the finite element analysis (FEA). First, the SIF of semi-circular cracks located in a single crystal was evaluated. It was found that the SIF is affected crystal orientation. Secondly, FEA using a polycrystal model was performed. It was found that the change in the SIF was caused by crack tip crystal orientation as well as the deformation constraint from neighboring crystals. Finally, the statistical tendency of change in the SIF caused by the anisotropic elastic properties and the relationship with crack size were examined. The influence of the local SIF on crack growth behavior is also discussed. (author)

Effect of elastic anisotropy of crystal grain on stress intensity factor

International Nuclear Information System (INIS)

Kamaya, Masayuki

2002-01-01

The stress intensity factor (SIF) is used widely for evaluating integrity of cracked components. Usually, the SIF obtained under isotropic elastic conditions is used for the evaluations. Although, macroscopic elastic behaviors of polycrystal materials can be considered isotropic, each crystal has anisotropic elastic properties. This implies that if the crack size is small and the influence of anisotropic elastic properties on the stress around cracks is significant, the SIF evaluated under anisotropic elastic conditions may differ from the SIF obtained under isotropic elastic conditions. In the present study, the effect of anisotropic elasticity on the SIF was evaluated by using the finite element analysis (FEA). First, the SIF of semi-circular cracks located in a single crystal was evaluated. It was found that the SIF is affected crystal orientation. Secondly, FEA using a polycrystal model was performed. It was found that the change in the SIF was caused by crack tip crystal orientation as well as the deformation constraint from neighboring crystals. Finally, the statistical tendency of change in the SIF caused by the anisotropic elastic properties and the relationship with crack size were examined. The influence of the local SIF on crack growth behavior is also discussed. (author)

Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride

International Nuclear Information System (INIS)

Thomas, Siby; Ajith, K M; Valsakumar, M C

2016-01-01

Classical molecular dynamics simulations have been performed to analyze the elastic and mechanical properties of two-dimensional (2D) hexagonal boron nitride (h-BN) using a Tersoff-type interatomic empirical potential. We present a systematic study of h-BN for various system sizes. Young’s modulus and Poisson’s ratio are found to be anisotropic for finite sheets whereas they are isotropic for the infinite sheet. Both of them increase with system size in accordance with a power law. It is concluded from the computed values of elastic constants that h-BN sheets, finite or infinite, satisfy Born’s criterion for mechanical stability. Due to the the strong in-plane sp 2 bonds and the small mass of boron and nitrogen atoms, h-BN possesses high longitudinal and shear velocities. The variation of bending rigidity with system size is calculated using the Foppl–von Karman approach by coupling the in-plane bending and out-of-plane stretching modes of the 2D h-BN. (paper)

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

Science.gov (United States)

Lin, Shi-Zeng; Batista, Cristian D.

2018-02-01

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

Change of elastic constants induced by point defects in hop crystals

International Nuclear Information System (INIS)

Tome, C.

1979-10-01

An approximate model is developed to calculate the change of elastic constants induced by point defects in hcp metals, supposed the defect configuration is known. General expressions relating the change of elastic moduli to the final atomic coordinates and to the defect force field are derived using the specific symmetry of the defect. Explicit calculations are done for Mg. The predicted change of elastic moduli turns out to be negative for vacancies and trigonal interstitials while for hexagonal interstitials a positive change is predicted. Compatibility with experimental data would suggest that the trigonal configuration is the stable one. (author)

Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111)

Energy Technology Data Exchange (ETDEWEB)

Tsipas, P.; Kassavetis, S.; Tsoutsou, D.; Xenogiannopoulou, E.; Golias, E.; Giamini, S. A.; Dimoulas, A. [National Center for Scientific Research “Demokritos,” 15310 Athens (Greece); Grazianetti, C.; Fanciulli, M. [Laboratorio MDM, IMM-CNR, I-20864, Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, I-20126, Milano (Italy); Chiappe, D.; Molle, A. [Laboratorio MDM, IMM-CNR, I-20864, Agrate Brianza (MB) (Italy)

2013-12-16

Ultrathin (sub-monolayer to 12 monolayers) AlN nanosheets are grown epitaxially by plasma assisted molecular beam epitaxy on Ag(111) single crystals. Electron diffraction and scanning tunneling microscopy provide evidence that AlN on Ag adopts a graphite-like hexagonal structure with a larger lattice constant compared to bulk-like wurtzite AlN. This claim is further supported by ultraviolet photoelectron spectroscopy indicating a reduced energy bandgap as expected for hexagonal AlN.

Controlling elastic waves with small phononic crystals containing rigid inclusions

KAUST Repository

Peng, Pai; Qiu, Chunyin; Liu, Zhengyou; Wu, Ying

2014-01-01

waveguide made of a two-layer anisotropic elastic phononic crystal, which can guide and bend elastic waves with wavelengths much larger than the size of the waveguide. The other example is the enhanced elastic transmission of a single-layer elastic phononic

Evanescent Properties of Optical Diffraction from 2-Dimensional Hexagonal Photonic Crystals and Their Sensor Applications.

Science.gov (United States)

Liao, Yu-Yang; Chen, Yung-Tsan; Chen, Chien-Chun; Huang, Jian-Jang

2018-04-03

The sensitivity of traditional diffraction grating sensors is limited by the spatial resolution of the measurement setup. Thus, a large space is required to improve sensor performance. Here, we demonstrate a compact hexagonal photonic crystal (PhC) optical sensor with high sensitivity. PhCs are able to diffract optical beams to various angles in azimuthal space. The critical wavelength that satisfies the phase matching or becomes evanescent was used to benchmark the refractive index of a target analyte applied on a PhC sensor. Using a glucose solution as an example, our sensor demonstrated very high sensitivity and a low limit of detection. This shows that the diffraction mechanism of hexagonal photonic crystals can be used for sensors when compact size is a concern.

REDUCED ISOTROPIC CRYSTAL MODEL WITH RESPECT TO THE FOURTH-ORDER ELASTIC MODULI

Directory of Open Access Journals (Sweden)

O. Burlayenko

2018-04-01

Full Text Available Using a reduced isotropic crystal model the relationship between the fourth-order elastic moduli of an isotropic medium and the independent components of the fourth-order elastic moduli tensor of real crystals of various crystal systems is found. To calculate the coefficients of these relations, computer algebra systems Redberry and Mathematica for working with high order tensors in the symbolic and explicit form were used, in light of the overly complex computation. In an isotropic medium, there are four independent fourth order elastic moduli. This is due to the presence of four invariants for an eighth-rank tensor in the three-dimensional space, that has symmetries over the pairs of indices. As an example, the moduli of elasticity of an isotropic medium corresponding to certain crystals of cubic system are given (LiF, NaCl, MgO, CaF2. From the obtained results it can be seen that the reduced isotropic crystal model can be most effectively applied to high-symmetry crystal systems.

On the perfect hexagonal packing of rods

International Nuclear Information System (INIS)

Starostin, E L

2006-01-01

In most cases the hexagonal packing of fibrous structures or rods extremizes the energy of interaction between strands. If the strands are not straight, then it is still possible to form a perfect hexatic bundle. Conditions under which the perfect hexagonal packing of curved tubular structures may exist are formulated. Particular attention is given to closed or cycled arrangements of the rods like in the DNA toroids and spools. The closure or return constraints of the bundle result in an allowable group of automorphisms of the cross-sectional hexagonal lattice. The structure of this group is explored. Examples of open helical-like and closed toroidal-like bundles are presented. An expression for the elastic energy of a perfectly packed bundle of thin elastic rods is derived. The energy accounts for both the bending and torsional stiffnesses of the rods. It is shown that equilibria of the bundle correspond to solutions of a variational problem formulated for the curve representing the axis of the bundle. The functional involves a function of the squared curvature under the constraints on the total torsion and the length. The Euler-Lagrange equations are obtained in terms of curvature and torsion and due to the existence of the first integrals the problem is reduced to the quadrature. The three-dimensional shape of the bundle may be readily reconstructed by integration of the Ilyukhin-type equations in special cylindrical coordinates. The results are of universal nature and are applicable to various fibrous structures, in particular, to intramolecular liquid crystals formed by DNA condensed in toroids or packed inside the viral capsids

Piezoelectric excitation of elastic waves in centrosymmetrical potassium tantalate crystal

International Nuclear Information System (INIS)

Smolenskij, G.A.; Lemanov, V.V.; Sotnikov, A.V.; Syrnikov, P.P.; Yushin, N.K.

1981-01-01

Experiment results on excitation of elastic oscillations in potassium tantalate crystals are considered. The experiment has been conducted by usual for supersonic measurements technique: an impulse of the variable electric field has been applied to one of plane-parallel sample end-faces, at the same end-face signals corresponding to elastic pulses propagating in the crystal have been detected. Basic radiopulses parameters: basic frequency 30 MHz, duration 1-2 μs, pulse recurrence frequency 500 Hz, power 10 W. The investigation carried out has shown that the application to the sample at T=80 K temperature of constant external electrical field parallel to direction of elastic wave propagation leads to hysteresis dependence of elastic waves amplitude on the external voltage value. With temperature increase the hysteresis loop is deformed. It has been found when investigating temperature dependence of elastic wave amplitude that in the absence of external constant electrical field in short-circuited by constant current samples the oxillation excitation effect disappears at T approximately equal to 200 K. An essential influence on the elastic wave amplitude value is exerted by illumination of the crystal surface by light with 360-630 nm wave length. At T 130 K bacaee of photovoltaic effect in illuminated samples [ru

Stress-strain relationship and XRD line broadening in [0001] textured hexagonal polycrystalline materials

International Nuclear Information System (INIS)

Yokoyama, Ryouichi

2011-01-01

Stress analysis with X-ray diffraction (XRD) for hexagonal polycrystalline materials in the Laue classes 6/mmm and 6/m has been studied on the basis of the crystal symmetry of the constituent crystallites which was proposed by R. Yokoyama and J. Harada ['Re-evaluation of formulae for X-ray stress analysis in polycrystalline specimens with fibre texture', Journal of Applied Crystallography, Vol.42, pp.185-191 (2009)]. The relationship between the stress and strain observable by XRD in a hexagonal polycrystalline material with [0001] fibre texture was formulated in terms of the elastic compliance defined for its single crystal. As a result, it was shown that the average strains obtained in the crystallites for both symmetries of 6/mmm and 6/m are different from each other under the triaxial or biaxial stress field. Then, it turned out that the line width of XRD changes depending on the measurement direction. (author)

The physical-optics approximation and its application to light backscattering by hexagonal ice crystals

International Nuclear Information System (INIS)

Borovoi, A.; Konoshonkin, A.; Kustova, N.

2014-01-01

The physical-optics approximation in the problem of light scattering by large particles is so defined that it includes the classical physical optics concerning the problem of light penetration through a large aperture in an opaque screen. In the second part of the paper, the problem of light backscattering by quasi-horizontally oriented atmospheric ice crystals is considered where conformity between the physical-optics and geometric-optics approximations is discussed. The differential scattering cross section as well as the polarization elements of the Mueller matrix for quasi-horizontally oriented hexagonal ice plates has been calculated in the physical-optics approximation for the case of vertically pointing lidars. - Highlights: • The physical-optics Mueller matrix is a smoothed geometric-optics counterpart. • Backscatter by partially oriented hexagonal ice plates has been calculated. • Depolarization ratio for partially oriented hexagonal ice plates is negligible

Bounds and self-consistent estimates for elastic constants of polycrystals composed of orthorhombics or crystals with higher symmetries.

Science.gov (United States)

Berryman, James G

2011-04-01

Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

Nonlinear surface elastic modes in crystals

Science.gov (United States)

Gorentsveig, V. I.; Kivshar, Yu. S.; Kosevich, A. M.; Syrkin, E. S.

1990-03-01

The influence of nonlinearity on shear horizontal surface elastic waves in crystals is described on the basis of the effective nonlinear Schrödinger equation. It is shown that the corresponding solutions form a set of surface modes and the simplest mode coincides with the solution proposed by Mozhaev. The higher order modes have internal frequencies caused by the nonlinearity. All these modes decay in the crystal as uoexp(- z/ zo) atz≫ zo- u o-1 ( z is the distance from the crystal surface, uo the wave amplitude at the surface). The creation of the modes from a localized surface excitation has a threshold. The stability of the modes is discussed.

Single-crystal elastic constants of natural ettringite

KAUST Repository

Speziale, Sergio

2008-07-01

The single-crystal elastic constants of natural ettringite were determined by Brillouin spectroscopy at ambient conditions. The six non-zero elastic constants of this trigonal mineral are: C11 = 35.1 ± 0.1 GPa, C12 = 21.9 ±0.1 GPa, C13 = 20.0 ± 0.5 GPa, C14 = 0.6 ± 0.2 GPa, C33 = 55 ± 1 GPa, C44 = 11.0 ± 0.2 GPa. The Hill average of the aggregate bulk, shear modulus and the polycrystal Young\\'s modulus and Poisson\\'s ratio are 27.3 ± 0.9 GPa, 9.5 ± 0.8 GPa, 25 ± 2 GPa and 0.34 ± 0.02 respectively. The longitudinal and shear elastic anisotropy are C33/C11 = 0.64 ± 0.01 and C66/C44 =0.60 ± 0.01. The elastic anisotropy in ettringite is connected to its crystallographic structure. Stiff chains of [Al(OH)6]3- octahedra alternating with triplets of Ca2+ in eight-fold coordination run parallel to the c-axis leading to higher stiffness along this direction. The determination of the elastic stiffness tensor can help in the prediction of the early age properties of cement paste when ettringite crystals precipitate and in the modeling of both internal and external sulfate attack when secondary ettringite formation leads to expansion of concrete. © 2008 Elsevier Ltd. All rights reserved.

Single-crystal elastic constants of natural ettringite

KAUST Repository

Speziale, Sergio; Jiang, Fuming; Mao, Zhu; Monteiro, Paulo J.M.; Wenk, Hans-Rudolf; Duffy, Thomas S.; Schilling, Frank R.

2008-01-01

The single-crystal elastic constants of natural ettringite were determined by Brillouin spectroscopy at ambient conditions. The six non-zero elastic constants of this trigonal mineral are: C11 = 35.1 ± 0.1 GPa, C12 = 21.9 ±0.1 GPa, C13 = 20.0 ± 0.5 GPa, C14 = 0.6 ± 0.2 GPa, C33 = 55 ± 1 GPa, C44 = 11.0 ± 0.2 GPa. The Hill average of the aggregate bulk, shear modulus and the polycrystal Young's modulus and Poisson's ratio are 27.3 ± 0.9 GPa, 9.5 ± 0.8 GPa, 25 ± 2 GPa and 0.34 ± 0.02 respectively. The longitudinal and shear elastic anisotropy are C33/C11 = 0.64 ± 0.01 and C66/C44 =0.60 ± 0.01. The elastic anisotropy in ettringite is connected to its crystallographic structure. Stiff chains of [Al(OH)6]3- octahedra alternating with triplets of Ca2+ in eight-fold coordination run parallel to the c-axis leading to higher stiffness along this direction. The determination of the elastic stiffness tensor can help in the prediction of the early age properties of cement paste when ettringite crystals precipitate and in the modeling of both internal and external sulfate attack when secondary ettringite formation leads to expansion of concrete. © 2008 Elsevier Ltd. All rights reserved.

Gigantic spin splitting of exciton states in CdSe:Mn hexagonal crystal

International Nuclear Information System (INIS)

Komarov, A.V.; Ryabchenko, S.M.; Semenov, Yu.G.; Shanina, B.D.; Vitrikhovskij, N.I.; AN Ukrainskoj SSR, Kiev. Inst. Poluprovodnikov)

1980-01-01

Gigantic spin splitting of exciton states in magneto-doped semiconductors is observed for the first time in the CdSe: Mn hexagonal crystal. A theoretical interpretation of some features of the effect due to the anisotropy of the crystal is presented. The parameters of the band structure are determined by comparing with the experiments: Δ 1 =46+-3, Δ 2 =137+-1, Δ 3 =140.6+-0.3 meV. It is shown that in CdSe:Mn just as in cubic semiconductors, exchange interaction with magnetic impurities is ferromagnetic for electrons of the conductivity band and antiferromagnetic for electrons of the valence band. The exchange constants are of the same order of magnetude as those for the CdTe:Mn, ZnTe:Mn and ZnSe:Mn crystals

Soft Elasticity in Main Chain Liquid Crystal Elastomers

Directory of Open Access Journals (Sweden)

Anselm C. Griffin

2013-06-01

Full Text Available Main chain liquid crystal elastomers exhibit several interesting phenomena, such as three different regimes of elastic response, unconventional stress-strain relationship in one of these regimes, and the shape memory effect. Investigations are beginning to reveal relationships between their macroscopic behavior and the nature of domain structure, microscopic smectic phase structure, relaxation mechanism, and sample history. These aspects of liquid crystal elastomers are briefly reviewed followed by a summary of the results of recent elastic and high-resolution X-ray diffraction studies of the shape memory effect and the dynamics of the formation of the smectic-C chevron-like layer structure. A possible route to realizing auxetic effect at molecular level is also discussed.

Bounds and self-consistent estimates for elastic constants of granular polycrystals composed of orthorhombics or crystal with higher symmetries

Energy Technology Data Exchange (ETDEWEB)

Berryman, J. G.

2011-02-01

Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

Chromatic Dispersion Compensation Using Photonic Crystal Fibers with Hexagonal Distribution

Directory of Open Access Journals (Sweden)

Erick E. Reyes-Vera

2013-11-01

Full Text Available In this paper we show various configurations of photonic crystal fiber with hexagonal holes distribution for compensation of chromatic dispersion in optical communications links. The vectorial finite element method with scattering boundary condition was used for the analysis of the fibers. From these results it was estimated variation of the dispersion and the dispersion slope with respect to change in the diameter of the holes in the microstructure. With the above was possible to obtain values of dispersion in the C and L bands of telecommunications close to -850 ps / nm * km, with confinement losses 10-3 dB / km

Inhomogenous Dislocation Nucleation Based on Atom Potential in Hexagonal Noncentrosymmetric Crystal Sheet

International Nuclear Information System (INIS)

Xue-Chuan, Zhao; Xiao-Ming, Liu; Zhuo, Zhuang; Zhan-Li, Liu; Yuan, Gao

2010-01-01

By introducing internal degree, the deformation of hexagonal noncentrosymmetric crystal sheet can be described by the revised Cauchy–Born rule based on atomic potential. The instability criterion is deduced to investigate the inhomogeneous dislocation nucleation behavior of the crystal sheet under simple loading. The anisotropic characters of dislocation nucleation under uniaxial tension are studied by using the continuum method associated with the instability criterion. The results show a strong relationship between yield stress and crystal sheet chirality. The results also indicate that the instability criterion has sufficient ability to capture the dislocation nucleation site and expansion. To observe the internal dislocation phenomenon, the prediction of the dislocation nucleation site and expansion domain is illustrated by MD simulations. The developed method is another way to explain the dislocation nucleation phenomenon. (condensed matter: structure, mechanical and thermal properties)

Synthesis of hexagonal boron nitride graphene-like few layers

Science.gov (United States)

Yuan, S.; Toury, B.; Journet, C.; Brioude, A.

2014-06-01

Self-standing highly crystallized hexagonal boron nitride (h-BN) mono-, bi- and few-layers have been obtained for the first time via the Polymer Derived Ceramics (PDCs) route by adding lithium nitride (Li3N) micropowders to liquid-state polyborazylene (PBN). Incorporation of Li3N as a crystallization promoter allows the onset of crystallization of h-BN at a lower temperature (1200 °C) than under classical conditions (1800 °C). The hexagonal structure was confirmed by both electron and X-ray diffraction.Self-standing highly crystallized hexagonal boron nitride (h-BN) mono-, bi- and few-layers have been obtained for the first time via the Polymer Derived Ceramics (PDCs) route by adding lithium nitride (Li3N) micropowders to liquid-state polyborazylene (PBN). Incorporation of Li3N as a crystallization promoter allows the onset of crystallization of h-BN at a lower temperature (1200 °C) than under classical conditions (1800 °C). The hexagonal structure was confirmed by both electron and X-ray diffraction. Electronic supplementary information (ESI) available: See DOI: 10.1039/c4nr01017e

Isotopic effects on phonon anharmonicity in layered van der Waals crystals: Isotopically pure hexagonal boron nitride

Science.gov (United States)

Cuscó, Ramon; Artús, Luis; Edgar, James H.; Liu, Song; Cassabois, Guillaume; Gil, Bernard

2018-04-01

Hexagonal boron nitride (h -BN) is a layered crystal that is attracting a great deal of attention as a promising material for nanophotonic applications. The strong optical anisotropy of this crystal is key to exploit polaritonic modes for manipulating light-matter interactions in 2D materials. h -BN has also great potential for solid-state neutron detection and neutron imaging devices, given the exceptionally high thermal neutron capture cross section of the boron-10 isotope. A good knowledge of phonons in layered crystals is essential for harnessing long-lived phonon-polariton modes for nanophotonic applications and may prove valuable for developing solid-state 10BN neutron detectors with improved device architectures and higher detection efficiencies. Although phonons in graphene and isoelectronic materials with a similar hexagonal layer structure have been studied, the effect of isotopic substitution on the phonons of such lamellar compounds has not been addressed yet. Here we present a Raman scattering study of the in-plane high-energy Raman active mode on isotopically enriched single-crystal h -BN. Phonon frequency and lifetime are measured in the 80-600-K temperature range for 10B-enriched, 11B-enriched, and natural composition high quality crystals. Their temperature dependence is explained in the light of perturbation theory calculations of the phonon self-energy. The effects of crystal anisotropy, isotopic disorder, and anharmonic phonon-decay channels are investigated in detail. The isotopic-induced changes in the phonon density of states are shown to enhance three-phonon anharmonic decay channels in 10B-enriched crystals, opening the possibility of isotope tuning of the anharmonic phonon decay processes.

Diffraction and single-crystal elastic constants of Inconel 625 at room and elevated temperatures determined by neutron diffraction

International Nuclear Information System (INIS)

Wang, Zhuqing; Stoica, Alexandru D.; Ma, Dong; Beese, Allison M.

2016-01-01

In this work, diffraction and single-crystal elastic constants of Inconel 625 have been determined by means of in situ loading at room and elevated temperatures using time-of-flight neutron diffraction. Theoretical models proposed by Voigt, Reuss, and Kroner were used to determine single-crystal elastic constants from measured diffraction elastic constants, with the Kroner model having the best ability to capture experimental data. The magnitude of single-crystal elastic moduli, computed from single-crystal elastic constants, decreases and the single crystal anisotropy increases as temperature increases, indicating the importance of texture in affecting macroscopic stress at elevated temperatures. The experimental data reported here are of great importance in understanding additive manufacturing of metallic components as: diffraction elastic constants are required for computing residual stresses from residual lattice strains measured using neutron diffraction, which can be used to validate thermomechanical models of additive manufacturing, while single-crystal elastic constants can be used in crystal plasticity modeling, for example, to understand mechanical deformation behavior of additively manufactured components.

Diffraction and single-crystal elastic constants of Inconel 625 at room and elevated temperatures determined by neutron diffraction

Energy Technology Data Exchange (ETDEWEB)

Wang, Zhuqing [Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Stoica, Alexandru D. [Chemical and Engineering Materials Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Ma, Dong, E-mail: dongma@ornl.gov [Chemical and Engineering Materials Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Beese, Allison M., E-mail: amb961@psu.edu [Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)

2016-09-30

In this work, diffraction and single-crystal elastic constants of Inconel 625 have been determined by means of in situ loading at room and elevated temperatures using time-of-flight neutron diffraction. Theoretical models proposed by Voigt, Reuss, and Kroner were used to determine single-crystal elastic constants from measured diffraction elastic constants, with the Kroner model having the best ability to capture experimental data. The magnitude of single-crystal elastic moduli, computed from single-crystal elastic constants, decreases and the single crystal anisotropy increases as temperature increases, indicating the importance of texture in affecting macroscopic stress at elevated temperatures. The experimental data reported here are of great importance in understanding additive manufacturing of metallic components as: diffraction elastic constants are required for computing residual stresses from residual lattice strains measured using neutron diffraction, which can be used to validate thermomechanical models of additive manufacturing, while single-crystal elastic constants can be used in crystal plasticity modeling, for example, to understand mechanical deformation behavior of additively manufactured components.

Valley-dependent spin-orbit torques in two-dimensional hexagonal crystals

KAUST Repository

Li, Hang; Wang, Xuhui; Manchon, Aurelien

2016-01-01

We study spin-orbit torques in two-dimensional hexagonal crystals such as graphene, silicene, germanene, and stanene. The torque possesses two components, a fieldlike term due to inverse spin galvanic effect and an antidamping torque originating from Berry curvature in mixed spin-k space. In the presence of staggered potential and exchange field, the valley degeneracy can be lifted and we obtain a valley-dependent Berry curvature, leading to a tunable antidamping torque by controlling the valley degree of freedom. The valley imbalance can be as high as 100% by tuning the bias voltage or magnetization angle. These findings open new venues for the development of current-driven spin-orbit torques by structural design.

Valley-dependent spin-orbit torques in two-dimensional hexagonal crystals

KAUST Repository

Li, Hang

2016-01-11

We study spin-orbit torques in two-dimensional hexagonal crystals such as graphene, silicene, germanene, and stanene. The torque possesses two components, a fieldlike term due to inverse spin galvanic effect and an antidamping torque originating from Berry curvature in mixed spin-k space. In the presence of staggered potential and exchange field, the valley degeneracy can be lifted and we obtain a valley-dependent Berry curvature, leading to a tunable antidamping torque by controlling the valley degree of freedom. The valley imbalance can be as high as 100% by tuning the bias voltage or magnetization angle. These findings open new venues for the development of current-driven spin-orbit torques by structural design.

Single-crystal elastic constants of a plutonium-gallium alloy

International Nuclear Information System (INIS)

Moment, R.L.

1976-01-01

The single-crystal elastic constants of a plutonium-1 wt % gallium alloy were determined at room temperature by measuring ultrasonic sound-wave velocities. The three independent elastic constants of this face-centered cubic delta-phase alloy were determined from the longitudinal and the two shear-wave velocities, all along a direction. Their values are C 11 =3.628, C 12 =2.673 and C 44 =3.359 in units of 10 10 N/m 2 ; the respective errors are estimated to be 1%, 1%, and 0.3 %. The Zener anisotropy ratio is 7.03, almost twice that known for any other fcc metal, and falls among the ratios for the body centered cubic alkali metals, which are noted for their high elastic anisotropy. Polycrystalline elastic constants calculated from the single-crystal data are Young's modulus E=4.064, the shear modulus G=1.596 and the bulk modulus (reciprocal compressibility) B=2.991, all in units of 10 10 N/m 2 , and Poisson's ratio γ=0.27. These values of E and G are both lower than those obtained by Taylor, Linford and Dean from measurements on polycrystalline specimens. Within a single crystal, the longitudinal sound velocity varies with direction by a factor of 1.4 and the transverse velocity by a factor of 2.6. The maximum Young's modulus (along ) was 5.4 times larger than the minimum (along ). The Debye temperature was calculated to be 105.7 K at 293 K and estimated to be 114 K at 0.K. (Auth.)

Critical coupling using the hexagonal boron nitride crystals in the mid-infrared range

Energy Technology Data Exchange (ETDEWEB)

Wu, Jipeng; Wang, Hengliang; Wen, Shuangchun [Key Laboratory for Micro-/Nano-Optoelectronic Devices of Ministry of Education, School of Physics and Electronics, Hunan University, Changsha 410082 (China); Jiang, Leyong; Guo, Jun; Dai, Xiaoyu [SZU-NUS Collaborative Innovation Center for Optoelectronic Science & Technology, Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Optoelectronic Engineering, Shenzhen University, Shenzhen 518060 (China); Xiang, Yuanjiang, E-mail: xiangyuanjiang@126.com [Key Laboratory for Micro-/Nano-Optoelectronic Devices of Ministry of Education, School of Physics and Electronics, Hunan University, Changsha 410082 (China); SZU-NUS Collaborative Innovation Center for Optoelectronic Science & Technology, Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Optoelectronic Engineering, Shenzhen University, Shenzhen 518060 (China)

2016-05-28

We theoretically demonstrate the perfect absorption phenomena in the hexagonal boron nitride (hBN) crystals in the mid-infrared wavelength ranges by means of critical coupling with a one-dimensional photonic crystal spaced by the air. Different from the polymer absorbing layer composed by a metal-dielectric composite film, the hyperbolic dispersion characteristics of hBN can meet the condition of critical coupling and achieve the total absorption in the mid-infrared wavelength ranges. However, the critical coupling phenomenon can only appear in the hBN crystals with the type II dispersion. Moreover, we discuss the influence of the thickness of hBN, the incident angle, and the thickness and permittivity of the space dielectric on the total absorption. Ultimately, the conditions for absorption enhancement and the optimization methods of perfect absorption are proposed, and the design rules for a totally absorbing system under the different conditions are achieved.

Characterizing crustal and uppermost mantle anisotropy with a depth-dependent tilted hexagonally symmetric elastic tensor: theory and examples

Science.gov (United States)

Feng, L.; Xie, J.; Ritzwoller, M. H.

2017-12-01

Two major types of surface wave anisotropy are commonly observed by seismologists but are only rarely interpreted jointly: apparent radial anisotropy, which is the difference in propagation speed between horizontally and vertically polarized waves inferred from Love and Rayleigh waves, and apparent azimuthal anisotropy, which is the directional dependence of surface wave speeds (usually Rayleigh waves). We describe a method of inversion that interprets simultaneous observations of radial and azimuthal anisotropy under the assumption of a hexagonally symmetric elastic tensor with a tilted symmetry axis defined by dip and strike angles. With a full-waveform numerical solver based on the spectral element method (SEM), we verify the validity of the forward theory used for the inversion. We also present two examples, in the US and Tibet, in which we have successfully applied the tomographic method to demonstrate that the two types of apparent anisotropy can be interpreted jointly as a tilted hexagonally symmetric medium.

Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2

International Nuclear Information System (INIS)

Ravindran, P.; Fast, L.; Korzhavyi, P.A.; Johansson, B.; Wills, J.; Eriksson, O.

1998-01-01

A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi 2 and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. From this the calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young's modulus, and Poisson's ratio for ideal polycrystalline TiSi 2 are also calculated and compared with corresponding experimental values. The directional bulk modulus and the Young's modulus for single crystal TiSi 2 are estimated from the elastic constants obtained from LDA as well as GGA calculations and are compared with the experimental results. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. From the site and angular momentum decomposed density of states combined with a charge density analysis and the elastic anisotropies, the chemical bonding nature between the constituents in TiSi 2 is analyzed. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential. copyright 1998 American Institute of Physics

In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals

Science.gov (United States)

Sidky, Hythem; de Pablo, Juan J.; Whitmer, Jonathan K.

2018-03-01

Experiments on confined droplets of the nematic liquid crystal 5CB have questioned long-established bounds imposed on the elastic free energy of nematic systems. This elasticity, which derives from molecular alignment within nematic systems, is quantified through a set of moduli which can be difficult to measure experimentally and, in some cases, can only be probed indirectly. This is particularly true of the surfacelike saddle-splay elastic term, for which the available experimental data indicate values on the cusp of stability, often with large uncertainties. Here, we demonstrate that all nematic elastic moduli, including the saddle-splay elastic constant k24, may be calculated directly from atomistic molecular simulations. Importantly, results obtained through in silico measurements of the 5CB elastic properties demonstrate unambiguously that saddle-splay elasticity alone is unable to describe the observed confined morphologies.

A modified hexagonal photonic crystal fiber for terahertz applications

Science.gov (United States)

Islam, Md. Saiful; Sultana, Jakeya; Faisal, Mohammad; Islam, Mohammad Rakibul; Dinovitser, Alex; Ng, Brian W.-H.; Abbott, Derek

2018-05-01

We present a Zeonex based highly birefringent and dispersion flattened porous core photonic crystal fiber (PC-PCF) for polarization preserving applications in the terahertz region. In order to facilitate birefringence, an array of elliptical shaped air holes surrounded by porous cladding is introduced. The porous cladding comprises circular air-holes in a modified hexagonal arrangement. The transmission characteristics of the proposed PCF are investigated using a full-vector finite element method with perfectly matched layer (PML) absorbing boundary conditions. Simulation results show a high birefringence of 0.086 and an ultra-flattened dispersion variation of ± 0.03 ps/THz/cm at optimal design parameters. Besides, a number of other important wave-guiding properties including frequency dependence of the effective material loss (EML), confinement loss, and effective area are also investigated to assess the fiber's effectiveness as a terahertz waveguide.

The relationship between elastic constants and structure of shock waves in a zinc single crystal

Science.gov (United States)

Krivosheina, M. N.; Kobenko, S. V.; Tuch, E. V.

2017-12-01

The paper provides a 3D finite element simulation of shock-loaded anisotropic single crystals on the example of a Zn plate under impact using a mathematical model, which allows for anisotropy in hydrostatic stress and wave velocities in elastic and plastic ranges. The simulation results agree with experimental data, showing the absence of shock wave splitting into an elastic precursor and a plastic wave in Zn single crystals impacted in the [0001] direction. It is assumed that the absence of an elastic precursor under impact loading of a zinc single crystal along the [0001] direction is determined by the anomalously large ratio of the c/a-axes and close values of the propagation velocities of longitudinal and bulk elastic waves. It is shown that an increase in only one elastic constant along the [0001] direction results in shock wave splitting into an elastic precursor and a shock wave of "plastic" compression.

Geometric triangular chiral hexagon crystal-like complexes organization in pathological tissues biological collision order.

Directory of Open Access Journals (Sweden)

Jairo A Díaz

Full Text Available The present study describes and documents self-assembly of geometric triangular chiral hexagon crystal like complex organizations (GTCHC in human pathological tissues. The authors have found this architectural geometric expression at macroscopic and microscopic levels mainly in cancer processes. This study is based essentially on macroscopic and histopathologic analyses of 3000 surgical specimens: 2600 inflammatory lesions and 400 malignant tumours. Geometric complexes identified photographically at macroscopic level were located in the gross surgical specimen, and these areas were carefully dissected. Samples were taken to carry out histologic analysis. Based on the hypothesis of a collision genesis mechanism and because it is difficult to carry out an appropriate methodological observation in biological systems, the authors designed a model base on other dynamic systems to obtain indirect information in which a strong white flash wave light discharge, generated by an electronic device, hits over the lines of electrical conductance structured in helicoidal pattern. In their experimental model, the authors were able to reproduce and to predict polarity, chirality, helicoid geometry, triangular and hexagonal clusters through electromagnetic sequential collisions. They determined that similar events among constituents of extracelular matrix which drive and produce piezoelectric activity are responsible for the genesis of GTCHC complexes in pathological tissues. This research suggests that molecular crystals represented by triangular chiral hexagons derived from a collision-attraction event against collagen type I fibrils emerge at microscopic and macroscopic scales presenting a lateral assembly of each side of hypertrophy helicoid fibers, that represent energy flow in cooperative hierarchically chiral electromagnetic interaction in pathological tissues and arises as a geometry of the equilibrium in perturbed biological systems. Further

Geometric triangular chiral hexagon crystal-like complexes organization in pathological tissues biological collision order.

Science.gov (United States)

Díaz, Jairo A; Jaramillo, Natalia A; Murillo, Mauricio F

2007-12-12

The present study describes and documents self-assembly of geometric triangular chiral hexagon crystal like complex organizations (GTCHC) in human pathological tissues. The authors have found this architectural geometric expression at macroscopic and microscopic levels mainly in cancer processes. This study is based essentially on macroscopic and histopathologic analyses of 3000 surgical specimens: 2600 inflammatory lesions and 400 malignant tumours. Geometric complexes identified photographically at macroscopic level were located in the gross surgical specimen, and these areas were carefully dissected. Samples were taken to carry out histologic analysis. Based on the hypothesis of a collision genesis mechanism and because it is difficult to carry out an appropriate methodological observation in biological systems, the authors designed a model base on other dynamic systems to obtain indirect information in which a strong white flash wave light discharge, generated by an electronic device, hits over the lines of electrical conductance structured in helicoidal pattern. In their experimental model, the authors were able to reproduce and to predict polarity, chirality, helicoid geometry, triangular and hexagonal clusters through electromagnetic sequential collisions. They determined that similar events among constituents of extracelular matrix which drive and produce piezoelectric activity are responsible for the genesis of GTCHC complexes in pathological tissues. This research suggests that molecular crystals represented by triangular chiral hexagons derived from a collision-attraction event against collagen type I fibrils emerge at microscopic and macroscopic scales presenting a lateral assembly of each side of hypertrophy helicoid fibers, that represent energy flow in cooperative hierarchically chiral electromagnetic interaction in pathological tissues and arises as a geometry of the equilibrium in perturbed biological systems. Further interdisciplinary studies must

Coulomb-like elastic interaction induced by symmetry breaking in nematic liquid crystal colloids.

Science.gov (United States)

Lee, Beom-Kyu; Kim, Sung-Jo; Kim, Jong-Hyun; Lev, Bohdan

2017-11-21

It is generally thought that colloidal particles in a nematic liquid crystal do not generate the first multipole term called deformation elastic charge as it violates the mechanical equilibrium. Here, we demonstrate theoretically and experimentally that this is not the case, and deformation elastic charges, as well as dipoles and quadrupoles, can be induced through anisotropic boundary conditions. We report the first direct observation of Coulomb-like elastic interactions between colloidal particles in a nematic liquid crystal. The behaviour of two spherical colloidal particles with asymmetric anchoring conditions induced by asymmetric alignment is investigated experimentally; the interaction of two particles located at the boundary of twist and parallel aligned regions is observed. We demonstrate that such particles produce deformation elastic charges and interact by Coulomb-like interactions.

Third-order elastic moduli for alkali-halide crystals possessing the sodium chloride structure

International Nuclear Information System (INIS)

Ray, U.

2010-01-01

The values of third-order elastic moduli for alkali halides, having NaCl-type crystal structure are calculated according to the Born-Mayer potential model, considering the repulsive interactions up to the second nearest neighbours and calculating the values of the potential parameters for each crystal, independently, from the compressibility data. This work presents the first published account of the calculation of the third-order elastic moduli taking the actual value of the potential parameter unlike the earlier works. Third-order elastic constants have been computed for alkali halides at 0 and 300 K. The results of the third-order elastic constants are compared with the available experimental and theoretical data. Very good agreement between experimental and theoretical third-order elastic constant data (except C 123 ) is found. We have also computed the values of the pressure derivatives of second-order elastic constants and Anderson-Grueneisen parameter for alkali halides, which agree reasonably well with the experimental values, indicating the satisfactory nature of our computed data for third-order elastic constants.

Facile synthesis and structure characterization of hexagonal tungsten bronzes crystals

Science.gov (United States)

Lee, Jiann-Shing; Liu, Hao-Chuan; Peng, Gao-De; Tseng, Yawteng

2017-05-01

A facile molten-salt route was used to synthesize hexagonal Cs0.33WO3, Rb0.33WO3 and K0.30WO3 crystals. The three isostructural compounds were successfully prepared from the reaction of MxWO3 powders (M = Cs, Rb, K) in the CsCl/NaCl, RbCl/NaCl and KCl/NaCl fluxes, respectively. The structure determination and refinement, based on single-crystal X-ray diffraction data, are in agreement with previous works, possessing space group P63/mcm. The a and c parameters vary non-linearly with increasing radii of the M+ cations (rM) that is coordinated to twelve oxygen atoms. Both the volumes of unit-cell and WO6 octahedra vary linearly with rM, which become smaller from Cs0.33WO3 to K0.30WO3. The distortion of WO6 octahedra as well as isotropic displacement parameters increases from Cs0.33WO3 to K0.30WO3. The geometry of the WO6 octahedron becomes more regular with increasing rM. These structural trends arise from the effective size of the M+ cation.

Geometric methods in the elastic theory of membranes in liquid crystal phases

CERN Document Server

Ji Xing Liu; Yu Zhang Xie

1999-01-01

This book contains a comprehensive description of the mechanical equilibrium and deformation of membranes as a surface problem in differential geometry. Following the pioneering work by W Helfrich, the fluid membrane is seen as a nematic or smectic - A liquid crystal film and its elastic energy form is deduced exactly from the curvature elastic theory of the liquid crystals. With surface variation the minimization of the energy at fixed osmotical pressure and surface tension gives a completely new surface equation in geometry that involves potential interest in mathematics. The investigations

Estimation of Single-Crystal Elastic Constants of Polycrystalline Materials from Back-Scattered Grain Noise

International Nuclear Information System (INIS)

Haldipur, P.; Margetan, F. J.; Thompson, R. B.

2006-01-01

Single-crystal elastic stiffness constants are important input parameters for many calculations in material science. There are well established methods to measure these constants using single-crystal specimens, but such specimens are not always readily available. The ultrasonic properties of metal polycrystals, such as velocity, attenuation, and backscattered grain noise characteristics, depend in part on the single-crystal elastic constants. In this work we consider the estimation of elastic constants from UT measurements and grain-sizing data. We confine ourselves to a class of particularly simple polycrystalline microstructures, found in some jet-engine Nickel alloys, which are single-phase, cubic, equiaxed, and untextured. In past work we described a method to estimate the single-crystal elastic constants from measured ultrasonic velocity and attenuation data accompanied by metallographic analysis of grain size. However, that methodology assumes that all attenuation is due to grain scattering, and thus is not valid if appreciable absorption is present. In this work we describe an alternative approach which uses backscattered grain noise data in place of attenuation data. Efforts to validate the method using a pure copper specimen are discussed, and new results for two jet-engine Nickel alloys are presented

Epitaxial hexagonal materials on IBAD-textured substrates

Science.gov (United States)

Matias, Vladimir; Yung, Christopher

2017-08-15

A multilayer structure including a hexagonal epitaxial layer, such as GaN or other group III-nitride (III-N) semiconductors, a oriented textured layer, and a non-single crystal substrate, and methods for making the same. The textured layer has a crystalline alignment preferably formed by the ion-beam assisted deposition (IBAD) texturing process and can be biaxially aligned. The in-plane crystalline texture of the textured layer is sufficiently low to allow growth of high quality hexagonal material, but can still be significantly greater than the required in-plane crystalline texture of the hexagonal material. The IBAD process enables low-cost, large-area, flexible metal foil substrates to be used as potential alternatives to single-crystal sapphire and silicon for manufacture of electronic devices, enabling scaled-up roll-to-roll, sheet-to-sheet, or similar fabrication processes to be used. The user is able to choose a substrate for its mechanical and thermal properties, such as how well its coefficient of thermal expansion matches that of the hexagonal epitaxial layer, while choosing a textured layer that more closely lattice matches that layer.

Phononic Crystal Waveguide Transducers for Nonlinear Elastic Wave Sensing.

Science.gov (United States)

Ciampa, Francesco; Mankar, Akash; Marini, Andrea

2017-11-07

Second harmonic generation is one of the most sensitive and reliable nonlinear elastic signatures for micro-damage assessment. However, its detection requires powerful amplification systems generating fictitious harmonics that are difficult to discern from pure nonlinear elastic effects. Current state-of-the-art nonlinear ultrasonic methods still involve impractical solutions such as cumbersome signal calibration processes and substantial modifications of the test component in order to create material-based tunable harmonic filters. Here we propose and demonstrate a valid and sensible alternative strategy involving the development of an ultrasonic phononic crystal waveguide transducer that exhibits both single and multiple frequency stop-bands filtering out fictitious second harmonic frequencies. Remarkably, such a sensing device can be easily fabricated and integrated on the surface of the test structure without altering its mechanical and geometrical properties. The design of the phononic crystal structure is supported by a perturbative theoretical model predicting the frequency band-gaps of periodic plates with sinusoidal corrugation. We find our theoretical findings in excellent agreement with experimental testing revealing that the proposed phononic crystal waveguide transducer successfully attenuates second harmonics caused by the ultrasonic equipment, thus demonstrating its wide range of potential applications for acousto/ultrasonic material damage inspection.

Elasticity of methane hydrate phases at high pressure

Energy Technology Data Exchange (ETDEWEB)

Beam, Jennifer; Yang, Jing; Liu, Jin [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Liu, Chujie [Laboratory of Seismology and Physics of Earth’s Interior, School of Earth and Space Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Lin, Jung-Fu, E-mail: afu@jsg.utexas.edu [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Center for High Pressure Science and Advanced Technology Research (HPSTAR), Shanghai 201203 (China)

2016-04-21

Determination of the full elastic constants (c{sub ij}) of methane hydrates (MHs) at extreme pressure-temperature environments is essential to our understanding of the elastic, thermodynamic, and mechanical properties of methane in MH reservoirs on Earth and icy satellites in the solar system. Here, we have investigated the elastic properties of singe-crystal cubic MH-sI, hexagonal MH-II, and orthorhombic MH-III phases at high pressures in a diamond anvil cell. Brillouin light scattering measurements, together with complimentary equation of state (pressure-density) results from X-ray diffraction and methane site occupancies in MH from Raman spectroscopy, were used to derive elastic constants of MH-sI, MH-II, and MH-III phases at high pressures. Analysis of the elastic constants for MH-sI and MH-II showed intriguing similarities and differences between the phases′ compressional wave velocity anisotropy and shear wave velocity anisotropy. Our results show that these high-pressure MH phases can exhibit distinct elastic, thermodynamic, and mechanical properties at relevant environments of their respective natural reservoirs. These results provide new insight into the determination of how much methane exists in MH reservoirs on Earth and on icy satellites elsewhere in the solar system and put constraints on the pressure and temperature conditions of their environment.

Epitaxial hexagonal materials on IBAD-textured substrates

Energy Technology Data Exchange (ETDEWEB)

Matias, Vladimir; Yung, Christopher

2017-08-15

A multilayer structure including a hexagonal epitaxial layer, such as GaN or other group III-nitride (III-N) semiconductors, a <111> oriented textured layer, and a non-single crystal substrate, and methods for making the same. The textured layer has a crystalline alignment preferably formed by the ion-beam assisted deposition (IBAD) texturing process and can be biaxially aligned. The in-plane crystalline texture of the textured layer is sufficiently low to allow growth of high quality hexagonal material, but can still be significantly greater than the required in-plane crystalline texture of the hexagonal material. The IBAD process enables low-cost, large-area, flexible metal foil substrates to be used as potential alternatives to single-crystal sapphire and silicon for manufacture of electronic devices, enabling scaled-up roll-to-roll, sheet-to-sheet, or similar fabrication processes to be used. The user is able to choose a substrate for its mechanical and thermal properties, such as how well its coefficient of thermal expansion matches that of the hexagonal epitaxial layer, while choosing a textured layer that more closely lattice matches that layer.

Optical study on neutron irradiation effect on hexagonal SiC single crystal

Energy Technology Data Exchange (ETDEWEB)

Okada, Moritami; Kimura, Itsurou; Kanazawa, Satoshi; Kanno, Ikuo; Kamiya, Koji [Kyoto Univ. (Japan); Nakata, Toshitake; Watanabe, Masanori; Nakagawa, Masuo; Atobe, Kozo

1996-04-01

It is well known that SiC is a higher radiation resistant semiconductor on comparison with Si and Ge. Recently, on accompanying with advancement of developing program on nuclear fission reactor on space, development of electronic element workable effectively under severe radiation environment is desired. SiC is expected as one of such elements. Therefore, because of considering importance of understanding the effect on fundamental properties of SiC electronic element under radiation environment before its development, some studies on it was executed. In this paper, according to find out induction of interesting defect center in hexagonal 4H- and 6H-SiC single crystals irradiated with reactor neutron on light absorption and SER test, outlines of these experimental results were reported. (G.K.)

Acoustic and elastic properties of Sn2P2S6 crystals

International Nuclear Information System (INIS)

Mys, O; Martynyuk-Lototska, I; Vlokh, R; Grabar, A

2009-01-01

We present the results concerned with acoustic and elastic properties of Sn 2 P 2 S 6 crystals. The complete matrices of elastic stiffness and compliance coefficients are determined in both the crystallographic coordinate system and the system associated with eigenvectors of the elastic stiffness tensor. The acoustic slowness surfaces are constructed and the propagation and polarization directions of the slowest acoustic waves promising for acousto-optic interactions are determined on this basis. The acoustic obliquity angle and the deviation of polarization of the acoustic waves from purely transverse or longitudinal states are quantitatively analysed.

Acoustic and elastic properties of Sn(2)P(2)S(6) crystals.

Science.gov (United States)

Mys, O; Martynyuk-Lototska, I; Grabar, A; Vlokh, R

2009-07-01

We present the results concerned with acoustic and elastic properties of Sn(2)P(2)S(6) crystals. The complete matrices of elastic stiffness and compliance coefficients are determined in both the crystallographic coordinate system and the system associated with eigenvectors of the elastic stiffness tensor. The acoustic slowness surfaces are constructed and the propagation and polarization directions of the slowest acoustic waves promising for acousto-optic interactions are determined on this basis. The acoustic obliquity angle and the deviation of polarization of the acoustic waves from purely transverse or longitudinal states are quantitatively analysed.

Toward the Fabrication of Advanced Nanofiltration Membranes by Controlling Morphologies and Mesochannel Orientations of Hexagonal Lyotropic Liquid Crystals

Directory of Open Access Journals (Sweden)

Guang Wang

2017-07-01

Full Text Available Water scarcity has been recognized as one of the major threats to human activity, and, therefore, water purification technologies are increasingly drawing attention worldwide. Nanofiltration (NF membrane technology has been proven to be an efficient and cost-effective way in terms of the size and continuity of the nanostructure. Using a template based on hexagonal lyotropic liquid crystals (LLCs and partitioning monomer units within this structure for subsequent photo-polymerisation presents a unique path for the fabrication of NF membranes, potentially producing pores of uniform size, ranging from 1 to 5 nm, and large surface areas. The subsequent orientation of this pore network in a direction normal to a flat polymer film that provides ideal transport properties associated with continuous pores running through the membrane has been achieved by the orientation of hexagonal LLCs through various strategies. This review presents the current progresses on the strategies for structure retention from a hexagonal LLCs template and the up-to-date techniques used for the reorientation of mesochanels for continuity through the whole membrane.

Femtosecond laser direct writing of monocrystalline hexagonal silver prisms

Energy Technology Data Exchange (ETDEWEB)

Vora, Kevin; Kang, SeungYeon; Moebius, Michael [School of Engineering and Applied Sciences, Harvard University, 9 Oxford Street, Cambridge, Massachusetts 02138 (United States); Mazur, Eric [School of Engineering and Applied Sciences, Harvard University, 9 Oxford Street, Cambridge, Massachusetts 02138 (United States); Department of Physics, Harvard University, 9 Oxford Street, Cambridge, Massachusetts 02138 (United States)

2014-10-06

Bottom-up growth methods and top-down patterning techniques are both used to fabricate metal nanostructures, each with a distinct advantage: One creates crystalline structures and the other offers precise positioning. Here, we present a technique that localizes the growth of metal crystals to the focal volume of a laser beam, combining advantages from both approaches. We report the fabrication of silver nanoprisms—hexagonal nanoscale silver crystals—through irradiation with focused femtosecond laser pulses. The growth of these nanoprisms is due to a nonlinear optical interaction between femtosecond laser pulses and a polyvinylpyrrolidone film doped with silver nitrate. The hexagonal nanoprisms have bases hundreds of nanometers in size and the crystal growth occurs over exposure times of less than 1 ms (8 orders of magnitude faster than traditional chemical techniques). Electron backscatter diffraction analysis shows that the hexagonal nanoprisms are monocrystalline. The fabrication method combines advantages from both wet chemistry and femtosecond laser direct-writing to grow silver crystals in targeted locations. The results presented in this letter offer an approach to directly positioning and growing silver crystals on a substrate, which can be used for plasmonic devices.

Femtosecond laser direct writing of monocrystalline hexagonal silver prisms

International Nuclear Information System (INIS)

Vora, Kevin; Kang, SeungYeon; Moebius, Michael; Mazur, Eric

2014-01-01

Bottom-up growth methods and top-down patterning techniques are both used to fabricate metal nanostructures, each with a distinct advantage: One creates crystalline structures and the other offers precise positioning. Here, we present a technique that localizes the growth of metal crystals to the focal volume of a laser beam, combining advantages from both approaches. We report the fabrication of silver nanoprisms—hexagonal nanoscale silver crystals—through irradiation with focused femtosecond laser pulses. The growth of these nanoprisms is due to a nonlinear optical interaction between femtosecond laser pulses and a polyvinylpyrrolidone film doped with silver nitrate. The hexagonal nanoprisms have bases hundreds of nanometers in size and the crystal growth occurs over exposure times of less than 1 ms (8 orders of magnitude faster than traditional chemical techniques). Electron backscatter diffraction analysis shows that the hexagonal nanoprisms are monocrystalline. The fabrication method combines advantages from both wet chemistry and femtosecond laser direct-writing to grow silver crystals in targeted locations. The results presented in this letter offer an approach to directly positioning and growing silver crystals on a substrate, which can be used for plasmonic devices.

Study the Postbuckling of Hexagonal Piezoelectric Nanowires with Surface Effect

Directory of Open Access Journals (Sweden)

O. Rahmani

2014-04-01

Full Text Available Piezoelectric nanobeams having circular, rectangular and hexagonal cross-sections are synthesized and used in various Nano structures; however, piezoelectric nanobeams with hexagonal cross-sections have not been studied in detail. In particular, the physical mechanisms of the surface effect and the role of surface stress, surface elasticity and surface piezoelectricity have not been discussed thoroughly. The present study investigated post-buckling behavior of piezoelectric nanobeams by examining surface effects. The energy method was applied to post-buckling of hexagonal nanobeams and the critical buckling voltage and amplitude are derived analytically from bulk and surface material properties and geometric factors.

Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals.

Science.gov (United States)

Zhu, L-F; Friák, M; Lymperakis, L; Titrian, H; Aydin, U; Janus, A M; Fabritius, H-O; Ziegler, A; Nikolov, S; Hemzalová, P; Raabe, D; Neugebauer, J

2013-04-01

We employ ab initio calculations and investigate the single-crystalline elastic properties of (Ca,Mg)CO3 crystals covering the whole range of concentrations from pure calcite CaCO3 to pure magnesite MgCO3. Studying different distributions of Ca and Mg atoms within 30-atom supercells, our theoretical results show that the energetically most favorable configurations are characterized by elastic constants that nearly monotonously increase with the Mg content. Based on the first principles-derived single-crystalline elastic anisotropy, the integral elastic response of (Ca,Mg)CO3 polycrystals is determined employing a mean-field self-consistent homogenization method. As in case of single-crystalline elastic properties, the computed polycrystalline elastic parameters sensitively depend on the chemical composition and show a significant stiffening impact of Mg atoms on calcite crystals in agreement with the experimental findings. Our analysis also shows that it is not advantageous to use a higher-scale two-phase mix of stoichiometric calcite and magnesite instead of substituting Ca atoms by Mg ones on the atomic scale. Such two-phase composites are not significantly thermodynamically favorable and do not provide any strong additional stiffening effect. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effect of reorientation of anisotropic point defects on relaxation of crystal elastic coefficients of high order

International Nuclear Information System (INIS)

Topchyan, I.I.; Dokhner, R.D.

1977-01-01

The effect of reorientation of anisotropic point defects in uniform fields of elastic stresses on the relaxation of the elastic coefficients of a crystal was investigated in the nonlinear elasticity theory approximation. In calculating the interaction of point defects with elastic-stress fields was taken into consideration. The expression for the relaxations of the elasticity coefficients are obtained in an analytical form. The relaxation of the second-order elasticity coefficients is due to the dimentional interaction of a point defect with an applied-stress field, whereas the relaxation of the higher-order elasticity coefficients is determined both by dimentional and module effects

The shock and spall response of three industrially important hexagonal close-packed metals: magnesium, titanium and zirconium.

Science.gov (United States)

Hazell, P J; Appleby-Thomas, G J; Wielewski, E; Escobedo, J P

2014-08-28

Magnesium, titanium and zirconium and their alloys are extensively used in industrial and military applications where they would be subjected to extreme environments of high stress and strain-rate loading. Their hexagonal close-packed (HCP) crystal lattice structures present interesting challenges for optimizing their mechanical response under such loading conditions. In this paper, we review how these materials respond to shock loading via plate-impact experiments. We also discuss the relationship between a heterogeneous and anisotropic microstructure, typical of HCP materials, and the directional dependency of the elastic limit and, in some cases, the strength prior to failure. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

The study of the elasticity of spider dragline silk with liquid crystal model

International Nuclear Information System (INIS)

Cui Linying; Liu Fei; Ouyang Zhongcan

2009-01-01

Spider dragline silk is an optimal biomaterial with a combination of high tensile strength and high elasticity, and it has long been suggested to belong to liquid crystalline materials. However, a satisfactory liquid crystal description for the mechanical properties of the dragline is still missing. To solve the long existing problem, we generalized the Maier-Saupe theory of nematics to construct a liquid crystal model of the deformation mechanism of the dragline silk. We show that the remarkable elasticity of the dragline can be understood as the isotropic-nematic phase transition of the chain network with the beginning of the transition corresponding to the yield point. The calculated curve fits well with the measurements and the yield point is obtained self-consistently within our framework. The present theory can also qualitatively account for the drop of stress in supercontracted spider silk. All these comprehensive agreements between theory and experiments strongly indicate the dragline to belong to liquid crystal materials.

Novel high pressure hexagonal OsB2 by mechanochemistry

International Nuclear Information System (INIS)

Xie, Zhilin; Graule, Moritz; Orlovskaya, Nina; Andrew Payzant, E.; Cullen, David A.; Blair, Richard G.

2014-01-01

Hexagonal OsB 2 , a theoretically predicted high-pressure phase, has been synthesized for the first time by a mechanochemical method, i.e., high energy ball milling. X-ray diffraction indicated that formation of hexagonal OsB 2 begins after 2.5 h of milling, and the reaction reaches equilibrium after 18 h of milling. Rietveld refinement of the powder data indicated that hexagonal OsB 2 crystallizes in the P63/mmc space group (No. 194) with lattice parameters of a=2.916 Å and c=7.376 Å. Transmission electron microscopy confirmed the appearance of the hexagonal OsB 2 phase after high energy ball milling. in situ X-ray diffraction experiments showed that the phase is stable from −225 °C to 1050 °C. The hexagonal OsB 2 powder was annealed at 1050 °C for 6 days in vacuo to improve crystallinity and remove strain induced during the mechanochemical synthesis. The structure partially converted to the orthorhombic phase (20 wt%) after fast current assisted sintering of hexagonal OsB 2 at 1500 °C for 5 min. Mechanochemical approaches to the synthesis of hard boride materials allow new phases to be produced that cannot be prepared using conventional methods. - Graphical abstract: High resolution transmission electron micrograph of hexagonal OsB 2 nanocrystallite with corresponding fast Fourier transform and simulated diffraction pattern. - Highlights: • Hexagonal OsB 2 has been synthesized for the first time by mechanochemical method. • Hexagonal OsB 2 crystallizes in P63/mmc space group (No. 194), a=2.916 Å and c=7.376 Å. • The hexagonal structure was confirmed by a transmission electron microscope. • No phase transformation was observed after being annealed at 1050 °C for 6 days. • 20 wt% of h-OsB 2 was transformed to o-OsB 2 after being sintered at 1500 °C for 5 min

Microstructure and Pinning Properties of Hexagonal Disc Shaped Single Crystalline MgB2

Energy Technology Data Exchange (ETDEWEB)

Patel, J. R.

2003-04-30

We synthesized hexagonal-disc-shaped MgB{sub 2} single crystals under high-pressure conditions and analyzed the microstructure and pinning properties. The lattice constants and the Laue pattern of the crystals from X-ray micro-diffraction showed the crystal symmetry of MgB{sub 2}. A thorough crystallographic mapping within a single crystal showed that the edge and c-axis of hexagonal-disc shape exactly matched the (10-10) and the (0001) directions of the MgB{sub 2} phase. Thus, these well-shaped single crystals may be the best candidates for studying the direction dependences of the physical properties. The magnetization curve and the magnetic hysteresis for these single crystals showed the existence of a wide reversible region and weak pinning properties, which supported our single crystals being very clean.

Microstructure and pinning properties of hexagonal-disc shaped single crystalline MgB2

Science.gov (United States)

Jung, C. U.; Kim, J. Y.; Chowdhury, P.; Kim, Kijoon H.; Lee, Sung-Ik; Koh, D. S.; Tamura, N.; Caldwell, W. A.; Patel, J. R.

2002-11-01

We synthesized hexagonal-disc-shaped MgB2 single crystals under high-pressure conditions and analyzed the microstructure and pinning properties. The lattice constants and the Laue pattern of the crystals from x-ray micro-diffraction showed the crystal symmetry of MgB2. A thorough crystallographic mapping within a single crystal showed that the edge and c axis of hexagonal-disc shape exactly matched the [101¯0] and the [0001] directions of the MgB2 phase. Thus, these well-shaped single crystals may be the best candidates for studying the direction dependences of the physical properties. The magnetization curve and the magnetic hysteresis curve for these single crystals showed the existence of a wide reversible region and weak pinning properties, which supported our single crystals being very clean.

Elastic properties of Cs2HgBr4 and Cs2CdBr4 crystals

International Nuclear Information System (INIS)

Kityk, A.V.; Zadorozhna, A.V.; Shchur, Y.I.; Martynyuk-Lototska, Y.I.; Burak, Y.; Vlokh, O.G.

1998-01-01

Using ultrasonic velocity measurements, all components of the elastic constant matrix C ij , elastic compliances matrix S ij , and linear compressibility constants matrix K ij of orthorhombic Cs 2 HgBr 4 and Cs 2 CdBr 4 crystals have been determined over a wide temperature range, including the region of the phase transition from the normal to the incommensurate phase. Results obtained are considered within the framework of the phenomenological theory. Preliminary analysis of the acoustical properties at room temperature clearly indicates that both crystals are relatively important materials for acousto-optical applications. Copyright (1998) CSIRO Australia

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

KAUST Repository

Mohamed, Mamdouh S.

2015-05-18

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kröner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

KAUST Repository

Mohamed, Mamdouh S.; Larson, Ben C.; Tischler, Jon Z.; El-Azab, Anter

2015-01-01

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kröner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

Effect of plasma absorption on dust lattice waves in hexagonal dust crystals

Science.gov (United States)

Kerong, HE; Hui, CHEN; Sanqiu, LIU

2018-04-01

In the present paper, the effect of plasma absorption on lattice waves in 2D hexagonal dust crystals is investigated. The dispersion relations with the effect of plasma absorption are derived. It is found that the temperature effect (electron-to-ion temperature ratio τ) enhances the frequency of the dust lattice waves, while the spatial effect (dimensionless Debye shielding parameter \\tilde{κ }) weakens the frequency of the dust lattice waves. In addition, the system stabilities under the conditions of plasma absorption are studied. It is found that the temperature effect narrows the range of instability, while the spatial effect extends this range. And the range of instability is calculated, i.e. the system will always in the stable state regardless of the value of \\tilde{κ } when τ > 3.5. However, the system will be unstable when τ = 1 and \\tilde{κ }> 4.1.

Novel high pressure hexagonal OsB{sub 2} by mechanochemistry

Energy Technology Data Exchange (ETDEWEB)

Xie, Zhilin; Graule, Moritz [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Orlovskaya, Nina, E-mail: Nina.Orlovskaya@ucf.edu [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Andrew Payzant, E. [Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831 (United States); Cullen, David A. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Blair, Richard G. [Department of Chemistry, University of Central Florida, Orlando, FL 32816 (United States)

2014-07-01

Hexagonal OsB{sub 2}, a theoretically predicted high-pressure phase, has been synthesized for the first time by a mechanochemical method, i.e., high energy ball milling. X-ray diffraction indicated that formation of hexagonal OsB{sub 2} begins after 2.5 h of milling, and the reaction reaches equilibrium after 18 h of milling. Rietveld refinement of the powder data indicated that hexagonal OsB{sub 2} crystallizes in the P63/mmc space group (No. 194) with lattice parameters of a=2.916 Å and c=7.376 Å. Transmission electron microscopy confirmed the appearance of the hexagonal OsB{sub 2} phase after high energy ball milling. in situ X-ray diffraction experiments showed that the phase is stable from −225 °C to 1050 °C. The hexagonal OsB{sub 2} powder was annealed at 1050 °C for 6 days in vacuo to improve crystallinity and remove strain induced during the mechanochemical synthesis. The structure partially converted to the orthorhombic phase (20 wt%) after fast current assisted sintering of hexagonal OsB{sub 2} at 1500 °C for 5 min. Mechanochemical approaches to the synthesis of hard boride materials allow new phases to be produced that cannot be prepared using conventional methods. - Graphical abstract: High resolution transmission electron micrograph of hexagonal OsB{sub 2} nanocrystallite with corresponding fast Fourier transform and simulated diffraction pattern. - Highlights: • Hexagonal OsB{sub 2} has been synthesized for the first time by mechanochemical method. • Hexagonal OsB{sub 2} crystallizes in P63/mmc space group (No. 194), a=2.916 Å and c=7.376 Å. • The hexagonal structure was confirmed by a transmission electron microscope. • No phase transformation was observed after being annealed at 1050 °C for 6 days. • 20 wt% of h-OsB{sub 2} was transformed to o-OsB{sub 2} after being sintered at 1500 °C for 5 min.

Complete sets of elastic constants and photoelastic coefficients of pure and MgO-doped lithium niobate crystals at room temperature

International Nuclear Information System (INIS)

Andrushchak, A. S.; Laba, H. P.; Yurkevych, O. V.; Mytsyk, B. G.; Solskii, I. M.; Kityk, A. V.; Sahraoui, B.

2009-01-01

This paper presents the results of ultrasonic measurements of LiNbO 3 and LiNbO 3 :MgO crystals. The tensors of piezoelectric coefficients, elastic stiffness constants, and elastic compliances are determined for both crystals at room temperature. Combining these data with the results of piezo-optical measurements, a complete set of photoelastic tensor coefficients is also calculated. Doping of LiNbO 3 crystals by MgO does not lead to a considerable modification of their elastic and photoelastic properties. However, LiNbO 3 :MgO is characterized by a considerably higher resistance with respect to powerful light radiation, making it promising for future application in acousto-optic devices that deal with superpowerful laser radiation. Presented here are the complete tensor sets of elastic constants and photoelastic coefficients of LiNbO 3 and LiNbO 3 :MgO crystals that may be used for a geometry optimization of acousto-optical interaction providing the best diffraction efficiency of acousto-optical cells made of these materials.

The directional propagation characteristics of elastic wave in two-dimensional thin plate phononic crystals

International Nuclear Information System (INIS)

Wen Jihong; Yu, Dianlong; Wang Gang; Zhao Honggang; Liu Yaozong; Wen Xisen

2007-01-01

The directional propagation characteristics of elastic wave during pass bands in two-dimensional thin plate phononic crystals are analyzed by using the lumped-mass method to yield the phase constant surface. The directions and regions of wave propagation in phononic crystals for certain frequencies during pass bands are predicted with the iso-frequency contour lines of the phase constant surface, which are then validated with the harmonic responses of a finite two-dimensional thin plate phononic crystals with 16x16 unit cells. These results are useful for controlling the wave propagation in the pass bands of phononic crystals

Translation-rotation coupling, phase transitions, and elastic phenomena in orientationally disordered crystals

International Nuclear Information System (INIS)

Lynden-Bell, R.M.; Michel, K.H.

1994-01-01

Many of the properties of orientationally disordered crystals are profoundly affected by the coupling (known as translation-rotation coupling) between translation displacements and molecular orientation. The consequences of translation-rotation coupling depend on molecular and crystal symmetry, and vary throughout the Brillouin zone. One result is an indirect coupling between the orientations of different molecules, which plays an important role in the order/disorder phase transition, especially in ionic orientationally disordered crystals. Translation-rotation coupling also leads to softening of elastic constants and affects phonon spectra. This article describes the theory of the coupling from the point of view of the microscopic Hamiltonian and the resulting Landau free energy. Considerable emphasis is placed on the restrictions due to symmetry as these are universal and can be used to help one's qualitative understanding of experimental observations. The application of the theory to phase transitions is described. The softening of elastic constants is discussed and shown to be universal. However, anomalies associated with the order/disorder phase transition are shown to be restricted to cases in which the symmetry of the order parameter satisfies certain conditions. Dynamic effects on phonon spectra are described and finally the recently observed dielectric behavior of ammonium compounds is discussed. Throughout the article examples from published experiments are used to illustrate the application of the theory including well known examples such as the alkali metal cyanides and more recently discovered orientationally disordered crystals such as the fullerite, C 60

X-ray microbeam measurements of individual dislocation cell elastic strains in deformed single-crystal copper

Energy Technology Data Exchange (ETDEWEB)

Levine, Lyle E. [National Institute of Standards and Technology (NIST); Larson, Ben C [ORNL; Yang, Wenge [Carnegie Institution of Washington; Kassner, Michael E. [University of Southern California; Tischler, Jonathan Zachary [ORNL; Delos-Reyes, Michael A. [University of Southern California; Fields, Richard J. [National Institute of Standards and Technology (NIST); Liu, Wenjun [Argonne National Laboratory (ANL)

2006-01-01

The distribution of elastic strains (and thus stresses) at the sub-micrometer length scale within deformed metal single crystals has surprisingly broad implications for our understanding of important physical phenomena. These include the evolution of the complex dislocation structures that govern mechanical behavior within individual grains [1-4], the transport of dislocations through such structures [5-7], changes in mechanical properties that occur during reverse loading [8-10] (e.g. sheet metal forming), and the analyses of diffraction line profiles for microstructural studies of these phenomena [11-17]. We present the first direct, spatially-resolved measurements of the elastic strains within individual dislocation cells in copper single crystals deformed in tension and compression along <100> axes. Broad distributions of elastic strains are found, with profound implications for theories of dislocation structure evolution [4,18], dislocation transport [5-7], and the extraction of dislocation parameters from X-ray line profiles [11-17,19].

Shock wave compression of hexagonal-close-packed metal single crystals: Time-dependent, anisotropic elastic-plastic response of beryllium

International Nuclear Information System (INIS)

Winey, J. M.; Gupta, Y. M.

2014-01-01

Understanding and modeling the response of hcp metals to high stress impulsive loading is challenging because the lower crystal symmetry, compared to cubic metals, results in a significantly more complex material response. To gain insight into the inelastic deformation of hcp metals subjected to high dynamic stresses, shock wave compression of single crystals provides a useful approach because different inelastic deformation mechanisms can be examined selectively by shock compression along different crystal orientations. As a representative example, we report, here, on wave propagation simulations for beryllium (Be) single crystals shocked along the c-axis, a-axis, and several low-symmetry directions to peak stresses reaching 7 GPa. The simulations utilized a time-dependent, anisotropic material model that incorporated dislocation dynamics, deformation twinning, and shear cracking based descriptions of inelastic deformation. The simulation results showed good overall agreement with measured wave profiles for all the different crystal orientations examined [Pope and Johnson, J. Appl. Phys. 46, 720 (1975)], including features arising from wave mode coupling due to the highly anisotropic inelastic response of Be. This good agreement demonstrates that the measured profiles can be understood in terms of dislocation slip along basal, prismatic, and pyramidal planes, together with deformation twinning along (101 ¯ 2) planes. Our results show that the response of shocked Be single crystals involves the simultaneous operation of multiple, distinct inelastic deformation mechanisms for all orientations except the c-axis. For shocked c-axis Be, the measured wave profiles do not provide good discrimination between pyramidal slip and other inelastic deformation mechanisms, such as shear cracking. The findings presented here provide insight into the complex inelastic deformation response of shocked Be single crystals and are expected to be useful for other hcp crystals. More

Lithium ion intercalation in thin crystals of hexagonal TaSe2 gated by a polymer electrolyte

Science.gov (United States)

Wu, Yueshen; Lian, Hailong; He, Jiaming; Liu, Jinyu; Wang, Shun; Xing, Hui; Mao, Zhiqiang; Liu, Ying

2018-01-01

Ionic liquid gating has been used to modify the properties of layered transition metal dichalcogenides (TMDCs), including two-dimensional (2D) crystals of TMDCs used extensively recently in the device work, which has led to observations of properties not seen in the bulk. The main effect comes from the electrostatic gating due to the strong electric field at the interface. In addition, ionic liquid gating also leads to ion intercalation when the ion size of the gate electrolyte is small compared to the interlayer spacing of TMDCs. However, the microscopic processes of ion intercalation have rarely been explored in layered TMDCs. Here, we employed a technique combining photolithography device fabrication and electrical transport measurements on the thin crystals of hexagonal TaSe2 using multiple channel devices gated by a polymer electrolyte LiClO4/Polyethylene oxide (PEO). The gate voltage and time dependent source-drain resistances of these thin crystals were used to obtain information on the intercalation process, the effect of ion intercalation, and the correlation between the ion occupation of allowed interstitial sites and the device characteristics. We found a gate voltage controlled modulation of the charge density waves and a scattering rate of charge carriers. Our work suggests that ion intercalation can be a useful tool for layered materials engineering and 2D crystal device design.

Probing mesoscopic crystals with electrons: One-step simultaneous inelastic and elastic scattering theory

Science.gov (United States)

Nazarov, Vladimir U.; Silkin, Vyacheslav M.; Krasovskii, Eugene E.

2017-12-01

Inelastic scattering of the medium-energy (˜10 -100 eV) electrons underlies the method of the high-resolution electron energy-loss spectroscopy (HREELS), which has been successfully used for decades to characterize pure and adsorbate-covered surfaces of solids. With the emergence of graphene and other quasi-two-dimensional (Q2D) crystals, HREELS could be expected to become the major experimental tool to study this class of materials. We, however, identify a critical flaw in the theoretical picture of the HREELS of Q2D crystals in the context of the inelastic scattering only ("energy-loss functions" formalism), in contrast to its justifiable use for bulk solids and surfaces. The shortcoming is the neglect of the elastic scattering, which we show is inseparable from the inelastic one, and which, affecting the spectra dramatically, must be taken into account for the meaningful interpretation of the experiment. With this motivation, using the time-dependent density functional theory for excitations, we build a theory of the simultaneous inelastic and elastic electron scattering at Q2D crystals. We apply this theory to HREELS of graphene, revealing an effect of the strongly coupled excitation of the π +σ plasmon and elastic diffraction resonances. Our results open a path to the theoretically interpretable study of the excitation processes in crystalline mesoscopic materials by means of HREELS, with its supreme resolution on the meV energy scale, which is far beyond the capacity of the now overwhelmingly used EELS in transmission electron microscopy.

New crystal structures in hexagonal CuInS2 nanocrystals

Science.gov (United States)

Shen, Xiao; Hernández-Pagan, Emil A.; Zhou, Wu; Puzyrev, Yevgeniy S.; Idrobo, Juan C.; MacDonald, Janet E.; Pennycook, Stephen J.; Pantelides, Sokrates T.

2013-03-01

CuInS2 is one of the best candidate materials for solar energy harvesting. Its nanocrystals with a hexagonal lattice structure that is different from the bulk chalcopyrite phase have been synthesized by many groups. The structure of these CuInS2 nanocrystals has been previously identified as the wurtzite structure in which the copper and indium atoms randomly occupy the cation sites. Using first-principles total energy and electronic structure calculations based on density functional theory, UV-vis absorption spectroscopy, X-ray diffraction, and atomic resolution Z-contrast images obtained in an aberration-corrected scanning transmission electron microscope, we show that CuInS2 nanocrystals do not form random wurtzite structure. Instead, the CuInS2 nanocrystals consist of several wurtzite- related crystal structures with ordered cation sublattices, some of which are reported for the first time here. This work is supported by the NSF TN-SCORE (JEM), by NSF (WZ), by ORNL's Shared Research Equipment User Program (JCI) sponsored by DOE BES, by DOE BES Materials Sciences and Engineering Division (SJP, STP), and used resources of the National Energy Research Scientific Computing Center, supported by the DOE Office of Science under Contract No. DE-AC02-05CH11231.

Elastic energy of liquid crystals in convex polyhedra

International Nuclear Information System (INIS)

Majumdar, A; Robbins, J M; Zyskin, M

2004-01-01

We consider nematic liquid crystals in a bounded, convex polyhedron described by a director field n(r) subject to tangent boundary conditions. We derive lower bounds for the one-constant elastic energy in terms of topological invariants. For a right rectangular prism and a large class of topologies, we derive upper bounds by introducing test configurations constructed from local conformal solutions of the Euler-Lagrange equation. The ratio of the upper and lower bounds depends only on the aspect ratios of the prism. As the aspect ratios are varied, the minimum-energy conformal state undergoes a sharp transition from being smooth to having singularities on the edges. (letter to the editor)

Crystal structure and elasticity of Al-bearing phase H under high pressure

Directory of Open Access Journals (Sweden)

Guiping Liu

2018-05-01

Full Text Available Al has significant effect on properties of minerals. We reported crystal structure and elasticity of phase H, an important potential water reservoir in the mantle, which contains different Al using first principles simulations for understanding the effect of Al on the phase H. The crystal and elastic properties of Al end-member phase H (Al2O4H2 are very different from Mg end-member (MgSiO4H2 phase H and two aluminous phase H (Mg0.875Si0.875Al0.25O4H2 (12.5at%Al and Mg0.75Si0.75Al0.5O4H2 (25at% Al. However differences between Mg end-member phase H and aluminous phase H are slight except for the O-H bond length and octahedron volume. Al located at different crystal positions (original Mg or Si position of aluminous phase H has different AlO6 octahedral volumes. For three Al-bearing phase H, bulk modulus (K, shear modulus (G, compressional wave velocity (Vp and shear wave velocity (Vs increase with increasing Al content. Under high pressure, density of phase H increases with increasing Al content. The Al content affects the symmetry of the phase H and then affects the density and elastic constants of phase H. The total ground energy of phase H also increases with increasing Al content. So an energy barrier for the formation of solid solution of phase H with δ-phase AlOOH is expected. However, if the phase H with δ-phase AlOOH solid solution does exit in the mantle, it may become an important component of the mantle or leads to a low velocity layer at the mantle.

Topologically protected edge states for out-of-plane and in-plane bulk elastic waves

Science.gov (United States)

Huo, Shao-Yong; Chen, Jiu-Jiu; Huang, Hong-Bo

2018-04-01

Topological phononic insulators (TPnIs) show promise for application in the manipulation of acoustic waves for the design of low-loss transmission and perfectly integrated communication devices. Since solid phononic crystals exist as a transverse polarization mode and a mixed longitudinal-transverse polarization mode, the realization of topological edge states for both out-of-plane and in-plane bulk elastic waves is desirable to enhance the controllability of the edge waves in solid systems. In this paper, a two-dimensional (2D) solid/solid hexagonal-latticed phononic system that simultaneously supports the topologically protected edge states for out-of-plane and in-plane bulk elastic waves is investigated. Firstly, two pairs of two-fold Dirac cones, respectively corresponding to the out-of-plane and in-plane waves, are obtained at the same frequency by tuning the crystal parameters. Then, a strategy of zone folding is invoked to form double Dirac cones. By shrinking and expanding the steel scatterer, the lattice symmetry is broken, and band inversions induced, giving rise to an intriguing topological phase transition. Finally, the topologically protected edge states for both out-of-plane and in-plane bulk elastic waves, which can be simultaneously located at the frequency range from 1.223 to 1.251 MHz, are numerically observed. Robust pseudospin-dependent elastic edge wave propagation along arbitrary paths is further demonstrated. Our results will significantly broaden its practical application in the engineering field.

Acoustic and elastic properties of Sn{sub 2}P{sub 2}S{sub 6} crystals

Energy Technology Data Exchange (ETDEWEB)

Mys, O; Martynyuk-Lototska, I; Vlokh, R [Institute of Physical Optics of the Ministry of Education and Science of Ukraine, 23 Dragomanov Street, 79005 Lviv (Ukraine); Grabar, A [Istitute for Solid State Physics and Chemistry, Uzhgorod National University, 54 Voloshyn Street, 88000 Uzhgorod (Ukraine)], E-mail: vlokh@ifo.lviv.ua

2009-07-01

We present the results concerned with acoustic and elastic properties of Sn{sub 2}P{sub 2}S{sub 6} crystals. The complete matrices of elastic stiffness and compliance coefficients are determined in both the crystallographic coordinate system and the system associated with eigenvectors of the elastic stiffness tensor. The acoustic slowness surfaces are constructed and the propagation and polarization directions of the slowest acoustic waves promising for acousto-optic interactions are determined on this basis. The acoustic obliquity angle and the deviation of polarization of the acoustic waves from purely transverse or longitudinal states are quantitatively analysed.

Calculations of single crystal elastic constants for yttria partially stabilised zirconia from powder diffraction data

Science.gov (United States)

Lunt, A. J. G.; Xie, M. Y.; Baimpas, N.; Zhang, S. Y.; Kabra, S.; Kelleher, J.; Neo, T. K.; Korsunsky, A. M.

2014-08-01

Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals. Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent.

Manipulating lipid membrane architecture by liquid crystal-analog curvature elasticity (Presentation Recording)

Science.gov (United States)

Lee, Sin-Doo

2015-10-01

Soft matters such as liquid crystals and biological molecules exhibit a variety of interesting physical phenomena as well as new applications. Recently, in mimicking biological systems that have the ability to sense, regulate, grow, react, and regenerate in a highly responsive and self-adaptive manner, the significance of the liquid crystal order in living organisms, for example, a biological membrane possessing the lamellar order, is widely recognized from the viewpoints of physics and chemistry of interfaces and membrane biophysics. Lipid bilayers, resembling cell membranes, provide primary functions for the transport of biological components of ions and molecules in various cellular activities, including vesicle budding and membrane fusion, through lateral organization of the membrane components such as proteins. In this lecture, I will describe how the liquid crystal-analog curvature elasticity of a lipid bilayer plays a critical role in developing a new platform for understanding diverse biological functions at a cellular level. The key concept is to manipulate the local curvature at an interface between a solid substrate and a model membrane. Two representative examples will be demonstrated: one of them is the topographic control of lipid rafts in a combinatorial array where the ligand-receptor binding event occurs and the other concerns the reconstitution of a ring-type lipid raft in bud-mimicking architecture within the framework of the curvature elasticity.

Elastic anisotropy of crystals

Directory of Open Access Journals (Sweden)

Christopher M. Kube

2016-09-01

Full Text Available An anisotropy index seeks to quantify how directionally dependent the properties of a system are. In this article, the focus is on quantifying the elastic anisotropy of crystalline materials. Previous elastic anisotropy indices are reviewed and their shortcomings discussed. A new scalar log-Euclidean anisotropy measure AL is proposed, which overcomes these deficiencies. It is based on a distance measure in a log-Euclidean space applied to fourth-rank elastic tensors. AL is an absolute measure of anisotropy where the limiting case of perfect isotropy yields zero. It is a universal measure of anisotropy applicable to all crystalline materials. Specific examples of strong anisotropy are highlighted. A supplementary material provides an anisotropy table giving the values of AL for 2,176 crystallite compounds.

Size- and shape-controlled synthesis of hexagonal bipyramidal crystals and hollow self-assembled Al-MOF spheres

KAUST Repository

Sarawade, Pradip; Tan, Hua; Anjum, Dalaver H.; Cha, Dong Kyu; Polshettiwar, Vivek

2013-01-01

We report an efficient protocol for the synthesis of monodisperse crystals of an aluminum (Al)-based metal organic framework (MOF) while obtaining excellent control over the size and shape solely by tuning of the reaction parameters without the use of a template or structure-directing agent. The size of the hexagonal crystals of the Al-MOF can be selectively varied from 100 nm to 2000 nm by simply changing the reaction time and temperature via its nucleation-growth mechanism. We also report a self-assembly phenomenon, observed for the first time in case of Al-MOF, whereby hollow spheres of Al-MOF were formed by the spontaneous organization of triangular sheet building blocks. These MOFs showed broad hysteresis loops during the CO2 capture, indicating that the adsorbed CO2 is not immediately desorbed upon decreasing the external pressure and is instead confined within the framework, which allows for the capture and subsequent selective trapping of CO2 from gaseous mixtures. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Size- and shape-controlled synthesis of hexagonal bipyramidal crystals and hollow self-assembled Al-MOF spheres

KAUST Repository

Sarawade, Pradip

2013-11-25

We report an efficient protocol for the synthesis of monodisperse crystals of an aluminum (Al)-based metal organic framework (MOF) while obtaining excellent control over the size and shape solely by tuning of the reaction parameters without the use of a template or structure-directing agent. The size of the hexagonal crystals of the Al-MOF can be selectively varied from 100 nm to 2000 nm by simply changing the reaction time and temperature via its nucleation-growth mechanism. We also report a self-assembly phenomenon, observed for the first time in case of Al-MOF, whereby hollow spheres of Al-MOF were formed by the spontaneous organization of triangular sheet building blocks. These MOFs showed broad hysteresis loops during the CO2 capture, indicating that the adsorbed CO2 is not immediately desorbed upon decreasing the external pressure and is instead confined within the framework, which allows for the capture and subsequent selective trapping of CO2 from gaseous mixtures. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

Directory of Open Access Journals (Sweden)

Alexander L. Ivanovskii

2008-01-01

Full Text Available Atomic models of cubic crystals (CC of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.

Elastic constants of stressed and unstressed materials in the phase-field crystal model

Science.gov (United States)

Wang, Zi-Le; Huang, Zhi-Feng; Liu, Zhirong

2018-04-01

A general procedure is developed to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase-field crystal (PFC) models. It is found that for a complete description of system response to elastic deformation, the variations of all the quantities of lattice wave vectors, their density amplitudes (including the corresponding anisotropic variation and degeneracy breaking), the average atomic density, and system volume should be incorporated. The quantitative and qualitative results of elastic constant calculations highly depend on the physical interpretation of the density field used in the model, and also importantly, on the intrinsic pressure that usually pre-exists in the model system. A formulation based on thermodynamics is constructed to account for the effects caused by constant pre-existing stress during the homogeneous elastic deformation, through the introducing of a generalized Gibbs free energy and an effective finite strain tensor used for determining the elastic constants. The elastic properties of both solid and liquid states can be well produced by this unified approach, as demonstrated by an analysis for the liquid state and numerical evaluations for the bcc solid phase. The numerical calculations of bcc elastic constants and Poisson's ratio through this method generate results that are consistent with experimental conditions, and better match the data of bcc Fe given by molecular dynamics simulations as compared to previous work. The general theory developed here is applicable to the study of different types of stressed or unstressed material systems under elastic deformation.

Mapping residual stresses in PbWO4 crystals using photo-elastic analysis

International Nuclear Information System (INIS)

Lebeau, M.; Gobbi, L.; Majni, G.; Paone, N.; Pietroni, P.; Rinaldi, D.

2005-01-01

Large scintillating crystals are affected by internal stresses induced by the crystal growth temperature gradient remanence. Cutting boules (ingots) into finished crystal shapes allows for a partial tension relaxation but residual stresses remain the main cause of breaking. Quality control of residual stresses is essential in the application of Scintillating Crystals to high-energy physics calorimeters (e.g. CMS ECAL at CERN LHC). In this context the industrial process optimisation towards stress reduction is mandatory. We propose a fast technique for testing samples during the production process in order to evaluate the residual stress distribution after the first phases of mechanical processing. We mapped the stress distribution in PbWO 4 slabs cut from the same production boule. The analysis technique is based on the stress intensity determination using the photo-elastic properties of the samples. The stress distribution is mapped in each sample. The analysis shows that there are regions of high residual tension close to the seed position and at the boule periphery. These results should allow for adapting the industrial process to producing crystals with lower residual stresses

A new spectral framework for crystal plasticity modeling of cubic and hexagonal polycrystalline metals

Science.gov (United States)

Knezevic, Marko

Crystal plasticity physics-based constitutive theories are used in understanding and predicting the evolution of the underlying microstructure and the concomitant anisotropic stress-strain response in polycrystalline metals subjected to finite plastic strains. A new scheme for efficient crystal plasticity computations for both cubic and hexagonal polycrystalline metals subjected to arbitrary deformation modes has been developed in this thesis. This new computational scheme involves building material databases comprised of spectral coefficients. These spectral coefficients are computed using discrete Fourier transforms (DFTs) and allow for compact representation and fast retrieval of crystal plasticity solutions for a crystal of any orientation subjected to any deformation mode. The novel approach is able to speed up the conventional crystal plasticity computations by two orders of magnitude. Furthermore, mathematical procedures for delineation of property closures that identify the complete set of theoretically feasible combinations of macroscale effective properties has been developed for a broad set of mechanical properties. Subsequently, these constructs were used in microstructure design for identifying an optimal microstructure for selected performance criteria. And finally, hybrid processing recipes that transform a given initial microstructure into a member of the set of optimal microstructures that exhibit superior properties or performance characteristics have been described. Insights and tremendous potential of these novel materials knowledge systems are discussed and demonstrated through specific case-studies. The anisotropic stress-strain response measured in simple compression and simple tension tests in different sample directions on an annealed, strongly textured, AZ31 sheet has been studied. New insights into the mechanical response of this material were obtained by correlating the changes in the measured strain-hardening rates in the different

Calculations of single crystal elastic constants for yttria partially stabilised zirconia from powder diffraction data

Energy Technology Data Exchange (ETDEWEB)

Lunt, A. J. G., E-mail: alexander.lunt@eng.ox.ac.uk; Xie, M. Y.; Baimpas, N.; Korsunsky, A. M. [Department of Engineering Science, University of Oxford, Parks Road, Oxford OX1 3PJ (United Kingdom); Zhang, S. Y.; Kabra, S.; Kelleher, J. [ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Harwell, Oxford OX11 0QX (United Kingdom); Neo, T. K. [Specialist Dental Group, Mount Elizabeth Orchard, 3 Mount Elizabeth, #08-03/08-08/08-10, Singapore 228510 (Singapore)

2014-08-07

Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals. Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent.

Effect of interface/surface stress on the elastic wave band structure of two-dimensional phononic crystals

International Nuclear Information System (INIS)

Liu, Wei; Chen, Jiwei; Liu, Yongquan; Su, Xianyue

2012-01-01

In the present Letter, the multiple scattering theory (MST) for calculating the elastic wave band structure of two-dimensional phononic crystals (PCs) is extended to include the interface/surface stress effect at the nanoscale. The interface/surface elasticity theory is employed to describe the nonclassical boundary conditions at the interface/surface and the elastic Mie scattering matrix embodying the interface/surface stress effect is derived. Using this extended MST, the authors investigate the interface/surface stress effect on the elastic wave band structure of two-dimensional PCs, which is demonstrated to be significant when the characteristic size reduces to nanometers. -- Highlights: ► Multiple scattering theory including the interface/surface stress effect. ► Interface/surface elasticity theory to describe the nonclassical boundary conditions. ► Elastic Mie scattering matrix embodying the interface/surface stress effect. ► Interface/surface stress effect would be significant at the nanoscale.

Novel high pressure hexagonal OsB2 by mechanochemistry

Science.gov (United States)

Xie, Zhilin; Graule, Moritz; Orlovskaya, Nina; Andrew Payzant, E.; Cullen, David A.; Blair, Richard G.

2014-07-01

Hexagonal OsB2, a theoretically predicted high-pressure phase, has been synthesized for the first time by a mechanochemical method, i.e., high energy ball milling. X-ray diffraction indicated that formation of hexagonal OsB2 begins after 2.5 h of milling, and the reaction reaches equilibrium after 18 h of milling. Rietveld refinement of the powder data indicated that hexagonal OsB2 crystallizes in the P63/mmc space group (No. 194) with lattice parameters of a=2.916 Å and c=7.376 Å. Transmission electron microscopy confirmed the appearance of the hexagonal OsB2 phase after high energy ball milling. in situ X-ray diffraction experiments showed that the phase is stable from -225 °C to 1050 °C. The hexagonal OsB2 powder was annealed at 1050 °C for 6 days in vacuo to improve crystallinity and remove strain induced during the mechanochemical synthesis. The structure partially converted to the orthorhombic phase (20 wt%) after fast current assisted sintering of hexagonal OsB2 at 1500 °C for 5 min. Mechanochemical approaches to the synthesis of hard boride materials allow new phases to be produced that cannot be prepared using conventional methods.

A micromechanical constitutive model for anisotropic cyclic deformation of super-elastic NiTi shape memory alloy single crystals

Science.gov (United States)

Yu, Chao; Kang, Guozheng; Kan, Qianhua

2015-09-01

Based on the experimental observations on the anisotropic cyclic deformation of super-elastic NiTi shape memory alloy single crystals done by Gall and Maier (2002), a crystal plasticity based micromechanical constitutive model is constructed to describe such anisotropic cyclic deformation. To model the internal stress caused by the unmatched inelastic deformation between the austenite and martensite phases on the plastic deformation of austenite phase, 24 induced martensite variants are assumed to be ellipsoidal inclusions with anisotropic elasticity and embedded in the austenite matrix. The homogeneous stress fields in the austenite matrix and each induced martensite variant are obtained by using the Mori-Tanaka homogenization method. Two different inelastic mechanisms, i.e., martensite transformation and transformation-induced plasticity, and their interactions are considered in the proposed model. Following the assumption of instantaneous domain growth (Cherkaoui et al., 1998), the Helmholtz free energy of a representative volume element of a NiTi shape memory single crystal is established and the thermodynamic driving forces of the internal variables are obtained from the dissipative inequalities. The capability of the proposed model to describe the anisotropic cyclic deformation of super-elastic NiTi single crystals is first verified by comparing the predicted results with the experimental ones. It is concluded that the proposed model can capture the main quantitative features observed in the experiments. And then, the proposed model is further used to predict the uniaxial and multiaxial transformation ratchetting of a NiTi single crystal.

In situ hydrothermal crystallization of hexagonal hydroxyapatite tubes from yttrium ion-doped hydroxyapatite by the Kirkendall effect

International Nuclear Information System (INIS)

Li, Chengfeng; Ge, Xiaolu; Li, Guochang; Lu, Hao; Ding, Rui

2014-01-01

An in situ hydrothermal crystallization method with presence of glutamic acid, urea and yttrium ions was employed to fabricate hexagonal hydroxyapatite (HAp, Ca 5 (PO 4 ) 3 (OH)) tubes with length of 200 nm–1 μm. Firstly, yttrium ion-doped HAp (Y-HAp, Ca 5−x Y x (PO 4 ) 3 (OH)) was synthesized after hydrolysis of urea and HPO 4 2− ions at 100 °C with a dwell time of 24 h. The shift of X-ray diffraction peaks of HAp to high angle was caused the substitution of Ca 2+ ions by small-sized Y 3+ ions. At 160 °C, further hydrolysis reactions of urea and HPO 4 2− ions resulted in the generation of ample OH − and PO 4 3− ions, which provided a high chemical potential for the dissolution of Y-HAp and recrystallization of HAp and YPO 4 . Finally, HAp tubes were formed in situ on Y-HAp according to the Kirkendall effect as a result of the difference of diffusion rate of cations (Ca 2+ ions, outward and slow) and anions (OH − and PO 4 3− ions, inward and fast). The formation process of HAp tube was simulated by the encapsulation of fluorescein molecules in precipitates. Photoluminescence properties were enhanced for HAp tubes with thick and dense walls. This novel tubular material could find wide applications as carriers of drugs, dyes and catalysts. - Highlights: • Hexagonal HAp tubes with adjustable sizes are prepared by a hydrothermal method. • A dissolution-recrystallization process occurs during hydrothermal treatment. • The formation mechanism is explained by the Kirkendall effect. • The crystallization is simulated by the encapsulation and release of fluorescein

Raman scattering investigation of Bi2Te3 hexagonal nanoplates prepared by a solvothermal process in the absence of NaOH

International Nuclear Information System (INIS)

Liang Yujie; Wang Wenzhong; Zeng Baoqing; Zhang Guling; Huang Jing; Li Jin; Li Te; Song Yangyang; Zhang Xiuyu

2011-01-01

Research highlights: → Hexagonal Bi 2 Te 3 thin nanoplates were synthesized by a simple solvothermal method. → Optical properties of the nanoplates were investigated by micro-Raman spectroscopy. → Infrared (IR) active mode (A 1u ) is greatly activated in Raman scattering spectrum. → Infrared (IR) active mode (A 1u ) shows up in Raman spectrum of hexagonal nanoplates. → Raman spectrum clearly shows crystal symmetry breaking of hexagonal nanoplates. - Abstract: Hexagonal Bi 2 Te 3 nanoplates were synthesized by a simple solvothermal process in the absence of NaOH. The composition, morphology and size of the as-prepared products were characterized by powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). Raman scattering optical properties of the as-prepared Bi 2 Te 3 nanoplates were investigated by micro-Raman spectroscopy. The Raman spectrum shows that infrared (IR) active mode (A 1u ), which must be odd parity and is Raman forbidden for bulk crystal due to its inversion symmetry, is greatly activated and shown up clearly in Raman scattering spectrum. We attribute the appearance of infrared active (A 1u ) in Raman spectrum to crystal symmetry breaking of Bi 2 Te 3 hexagonal nanoplates. The as-grown Bi 2 Te 3 hexagonal nanoplates, exhibiting novel Raman optical properties compared with bulk crystals, may find potential applications in thermoelectric devices.

Fracton-Elasticity Duality

Science.gov (United States)

Pretko, Michael; Radzihovsky, Leo

2018-05-01

Motivated by recent studies of fractons, we demonstrate that elasticity theory of a two-dimensional quantum crystal is dual to a fracton tensor gauge theory, providing a concrete manifestation of the fracton phenomenon in an ordinary solid. The topological defects of elasticity theory map onto charges of the tensor gauge theory, with disclinations and dislocations corresponding to fractons and dipoles, respectively. The transverse and longitudinal phonons of crystals map onto the two gapless gauge modes of the gauge theory. The restricted dynamics of fractons matches with constraints on the mobility of lattice defects. The duality leads to numerous predictions for phases and phase transitions of the fracton system, such as the existence of gauge theory counterparts to the (commensurate) crystal, supersolid, hexatic, and isotropic fluid phases of elasticity theory. Extensions of this duality to generalized elasticity theories provide a route to the discovery of new fracton models. As a further consequence, the duality implies that fracton phases are relevant to the study of interacting topological crystalline insulators.

A new constitutive analysis of hexagonal close-packed metal in equal channel angular pressing by crystal plasticity finite element method

Science.gov (United States)

Li, Hejie; Öchsner, Andreas; Yarlagadda, Prasad K. D. V.; Xiao, Yin; Furushima, Tsuyoshi; Wei, Dongbin; Jiang, Zhengyi; Manabe, Ken-ichi

2018-01-01

Most of hexagonal close-packed (HCP) metals are lightweight metals. With the increasing application of light metal products, the production of light metal is increasingly attracting the attentions of researchers worldwide. To obtain a better understanding of the deformation mechanism of HCP metals (especially for Mg and its alloys), a new constitutive analysis was carried out based on previous research. In this study, combining the theories of strain gradient and continuum mechanics, the equal channel angular pressing process is analyzed and a HCP crystal plasticity constitutive model is developed especially for Mg and its alloys. The influence of elevated temperature on the deformation mechanism of the Mg alloy (slip and twin) is novelly introduced into a crystal plasticity constitutive model. The solution for the new developed constitutive model is established on the basis of the Lagrangian iterations and Newton Raphson simplification.

Orientation dependence of shape memory and super elastic effects in Ti-30% Ni-20% Cu single crystals

International Nuclear Information System (INIS)

Chumlyakov, Yu.I.; Kireeva, I.V.

1999-01-01

Single crystals of Ti-30% Ni-20% Cu (at.%) alloy experiencing B2-B19 martensitic transformation are used to study the dependence of deforming stress σ cr , shape memory effect and super elasticity on test temperature, crystal orientation and the sign of tension/compression stresses. It is shown that experimental values of shape memory effect and super elasticity as well as their dependences on orientation and loading regime are described within the frameworks of the model taking into account lattice distortions only. The orientation dependence and axial stress asymmetry in the temperature range of stress-induced martensite formation are determined by the dependence of lattice distortion during B2-B19 martensitic transformations on the orientation and the sign of applied stresses [ru

Theoretical Investigations of the Hexagonal Germanium Carbonitride

Directory of Open Access Journals (Sweden)

Xinhai Yu

2018-04-01

Full Text Available The structural, mechanical, elastic anisotropic, and electronic properties of hexagonal germanium carbonitride (h-GeCN are systematically investigated using the first-principle calculations method with the ultrasoft pseudopotential scheme in the frame of generalized gradient approximation in the present work. The h-GeCN are mechanically and dynamically stable, as proved by the elastic constants and phonon spectra, respectively. The h-GeCN is brittle because the ratio B/G and Poisson’s ratio v of the h-GeCN are less than 1.75 and 0.26, respectively. For h-GeCN, from brittleness to ductility, the transformation pressures are 5.56 GPa and 5.63 GPa for B/G and Poisson’s ratio v, respectively. The h-GeCN exhibits the greater elastic anisotropy in Young’s modulus and the sound velocities. In addition, the calculated band structure of h-GeCN reveals that there is no band gap for h-GeCN with the HSE06 hybrid functional, so the h-GeCN is metallic.

Hierarchical self-assembly of hexagonal single-crystal nanosheets into 3D layered superlattices with high conductivity

Science.gov (United States)

Tao, Yulun; Shen, Yuhua; Yang, Liangbao; Han, Bin; Huang, Fangzhi; Li, Shikuo; Chu, Zhuwang; Xie, Anjian

2012-05-01

While the number of man-made nano superstructures realized by self-assembly is growing in recent years, assemblies of conductive polymer nanocrystals, especially for superlattices, are still a significant challenge, not only because of the simplicity of the shape of the nanocrystal building blocks and their interactions, but also because of the poor control over these parameters in the fabrication of more elaborate nanocrystals. Here, we firstly report a facile and general route to a new generation of 3D layered superlattices of polyaniline doped with CSA (PANI-CSA) and show how PANI crystallize and self-assemble, in a suitable single solution environment. In cyclohexane, 1D amorphous nanofibers transformed to 1D nanorods as building blocks, and then to 2D single-crystal nanosheets with a hexagonal phase, and lastly to 3D ordered layered superlattices with the narrowest polydispersity value (Mw/Mn = 1.47). Remarkably, all the instructions for the hierarchical self-assembly are encoded in the layered shape in other non-polar solvents (hexane, octane) and their conductivity in the π-π stacking direction is improved to about 50 S cm-1, which is even higher than that of the highest previously reported value (16 S cm-1). The method used in this study is greatly expected to be readily scalable to produce superlattices of conductive polymers with high quality and low cost.While the number of man-made nano superstructures realized by self-assembly is growing in recent years, assemblies of conductive polymer nanocrystals, especially for superlattices, are still a significant challenge, not only because of the simplicity of the shape of the nanocrystal building blocks and their interactions, but also because of the poor control over these parameters in the fabrication of more elaborate nanocrystals. Here, we firstly report a facile and general route to a new generation of 3D layered superlattices of polyaniline doped with CSA (PANI-CSA) and show how PANI crystallize and

Permeation of Light Gases through Hexagonal Ice

Directory of Open Access Journals (Sweden)

Luis Gales

2012-09-01

Full Text Available Gas separation using porous solids have attracted great attention due to their energetic applications. There is an enormous economic and environmental interest in the development of improved technologies for relevant processes, such as H₂ production, CO₂ separation or O₂ and N₂ purification from air. New materials are needed for achieving major improvements. Crystalline materials, displaying unidirectional and single-sized pores, preferentially with low pore tortuosity and high pore density, are promising candidates for membrane synthesis. Herein, we study hexagonal ice crystals as an example of this class of materials. By slowly growing ice crystals inside capillary tubes we were able to measure the permeation of several gas species through ice crystals and investigate its relation with both the size of the guest molecules and temperature of the crystal.

Comparison of slowness profiles of lamb wave with elastic moduli and crystal structure in single crystalline silicon wafers

Energy Technology Data Exchange (ETDEWEB)

Min, Young Jae; Yun, Gyeong Won; Kim, Kyung Min; Roh, Yuji; Kim, Young H. [Applied Acoustics Lab, Korea Science Academy of KAIST, Busan (Korea, Republic of)

2016-02-15

Single crystalline silicon wafers having (100), (110), and (111) directions are employed as specimens for obtaining slowness profiles. Leaky Lamb waves (LLW) from immersed wafers were detected by varying the incident angles of the specimens and rotating the specimens. From an analysis of LLW signals for different propagation directions and phase velocities of each specimen, slowness profiles were obtained, which showed a unique symmetry with different symmetric axes. Slowness profiles were compared with elastic moduli of each wafer. They showed the same symmetries as crystal structures. In addition, slowness profiles showed expected patterns and values that can be inferred from elastic moduli. This implies that slowness profiles can be used to examine crystal structures of anisotropic solids.

Hydrothermal synthesis and magneto-optical properties of Ni-doped ZnO hexagonal columns

International Nuclear Information System (INIS)

Xu, Xingyan; Cao, Chuanbao

2015-01-01

Single crystal Zn 1−x Ni x O (x=0, 0.02, 0.04, 0.06) hexagonal columns have been synthesized by a simple hydrothermal route. The hexagonal columns of the products are about 3 μm in diameter and about 2 μm in thickness. X-ray diffraction (XRD), Ni K-edge XANES spectra and TEM indicate that the as-prepared samples are single-crystalline wurtzite structure and no metallic Ni or other secondary phases are found in the hexagonal columns. Optical absorption and Raman results further confirm the incorporation of Ni 2+ ions in the ZnO lattice. Magnetic measurements indicate that the Zn 1−x Ni x O hexagonal columns exhibited obvious ferromagnetic characteristic at room temperature. The coercive fields (H c ) were obtained to be 135.3, 327.79 and 127.29 Oe for x=0.02, 0.04 and 0.06, respectively. The ferromagnetism was assumed to originate from the exchange interaction between free carriers (holes or electrons) from the valence band and the localized d spins on the Ni ions. - Highlights: • Single crystal Zn 1−x Ni x O (x=0, 0.02, 0.04, 0.06) hexagonal columns were synthesized by a simple hydrothermal method. • The layer-by-layer growth manner of the Zn 1−x Ni x O hexagonal columns was proposed. • Obvious room-temperature ferromagnetic characteristic of Zn 1−x Ni x O are observed and the coercivity (H c ) are 135.3,327.79 and 127.29 Oe for x=0.02, 0.04 and 0.06, respectively. • The exchange interaction between local-spin polarized electrons and conduction electrons is responsible for the room-temperature ferromagnetism in the Zn 1−x Ni x O hexagonal columns

Growth and Brilliant Photo-Emission of Crystalline Hexagonal Column of Alq3 Microwires

OpenAIRE

Seokho Kim; Do Hyoung Kim; Jinho Choi; Hojin Lee; Sun-Young Kim; Jung Woon Park; Dong Hyuk Park

2018-01-01

We report the growth and nanoscale luminescence characteristics of 8-hydroxyquinolinato aluminum (Alq3) with a crystalline hexagonal column morphology. Pristine Alq3 nanoparticles (NPs) were prepared using a conventional reprecipitation method. Crystal hexagonal columns of Alq3 were grown by using a surfactant-assisted self-assembly technique as an adjunct to the aforementioned reprecipitation method. The formation and structural properties of the crystalline and non-crystalline Alq3 NPs were...

The control of the growth orientations of electrodeposited single-crystal nanowire arrays: a case study for hexagonal CdS

Energy Technology Data Exchange (ETDEWEB)

Sun Hongyu; Li Xiaohong; Chen Yan; Li Wei; Zhang Xiangyi [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, 066004 Qinhuangdao (China); Li Feng; Liu Baoting [College of Physics Science and Technology, Hebei University, 071002 Baoding (China)], E-mail: xyzh66@ysu.edu.cn

2008-06-04

The controllable growth of highly aligned and ordered semiconductor nanowire arrays is crucial for their potential applications in nanodevices. In the present study, both the growth orientation and the microstructure of hexagonal CdS nanowire arrays electrodeposited in a porous alumina template with 40 nm diameter pores have been controlled by simply tuning the deposition current density. An extremely low current density of 0.05 mA cm{sup -2} is favorable for the growth of single-crystal CdS nanowires along the normal direction of the intrinsic low-surface-energy (103) face. This can be understood well by a modified critical dimension model given in the present work.

The control of the growth orientations of electrodeposited single-crystal nanowire arrays: a case study for hexagonal CdS

International Nuclear Information System (INIS)

Sun Hongyu; Li Xiaohong; Chen Yan; Li Wei; Zhang Xiangyi; Li Feng; Liu Baoting

2008-01-01

The controllable growth of highly aligned and ordered semiconductor nanowire arrays is crucial for their potential applications in nanodevices. In the present study, both the growth orientation and the microstructure of hexagonal CdS nanowire arrays electrodeposited in a porous alumina template with 40 nm diameter pores have been controlled by simply tuning the deposition current density. An extremely low current density of 0.05 mA cm -2 is favorable for the growth of single-crystal CdS nanowires along the normal direction of the intrinsic low-surface-energy (103) face. This can be understood well by a modified critical dimension model given in the present work

High-pressure single-crystal elasticity study of CO{sub 2} across phase I-III transition

Energy Technology Data Exchange (ETDEWEB)

Zhang, Jin S., E-mail: zhang72@illinois.edu; Bass, Jay D. [Department of Geology, University of Illinois, Urbana-Champaign, Illinois 61801 (United States); Shieh, Sean R. [Departments of Earth Sciences and Physics and Astronomy, University of Western Ontario, London, Ontario N6A 5B7 (Canada); Dera, Przemyslaw [Hawaii Institute of Geophysics and Planetology, University of Hawaii at Manoa, Honolulu, Hawaii 96822 (United States); Prakapenka, Vitali [Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637 (United States)

2014-04-07

Sound velocities and elastic moduli of solid single-crystal CO{sub 2} were measured at pressures up to 11.7(3) GPa by Brillouin spectroscopy. The aggregate adiabatic bulk modulus (K{sub S}), shear modulus (G), and their pressure derivatives for CO{sub 2} Phase I are K{sub S0} = 3.4(6) GPa, G{sub 0} = 1.8(2) GPa, (dK{sub S}/dP){sub 0} = 7.8(3), (dG/dP){sub 0} = 2.5(1), (d{sup 2}K{sub S}/dP{sup 2}){sub 0} = −0.23(3) GPa{sup −1}, and (d{sup 2}G/dP{sup 2}){sub 0} = −0.10(1) GPa{sup −1}. A small increase of elastic properties was observed between 9.8(1) and 10.5(3) GPa, in agreement with the CO{sub 2} I-III transition pressure determined from previous x-ray diffraction experiments. Above the transition pressure P{sub T}, we observed a mixture dominated by CO{sub 2}-I, with minor CO{sub 2}-III. The CO{sub 2}-I + III mixture shows slightly increased sound velocities compared to pure CO{sub 2}-I. Elastic anisotropy calculated from the single-crystal elasticity tensor exhibits a decrease with pressure beginning at 7.9(1) GPa, which is lower than P{sub T}. Our results coincide with recent X-ray Raman observations, suggesting that a pressure-induced electronic transition is related to local structural and optical changes.

Bounds and self-consistent estimates for elastic constants of polycrystals of hcp solid He {}^4

Energy Technology Data Exchange (ETDEWEB)

Berryman, James G.

2012-03-01

Recent advances in methods for computing both Hashin-Shtrikman bounds and related selfconsistent (or CPA) estimates of elastic constants for polycrystals composed of randomly oriented crystals can be applied successfully to hexagonal close packed solid He{sup 4}. In particular, since the shear modulus C{sub 44} of hexagonal close-packed solid He is known to undergo large temperature variations when 20 mK {<=} T {<=} 200 mK, bounds and estimates computed with this class of effective medium methods, while using C{sub 44} {r_arrow} 0 as a proxy for melting, are found to be both qualitatively and quantitatively very similar to prior results obtained using Monte Carlo methods. Hashin- Shtrikman bounds provide significantly tighter constraints on the polycrystal behavior than do the traditional Voigt and Reuss bounds.

Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under Tensile Loading: A Molecular Dynamics Study

Science.gov (United States)

Li, Wei-bing; Li, Kang; Fan, Kan-qi; Zhang, Da-xing; Wang, Wei-dong

2018-04-01

Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E 100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.

Optimization and characterization of bulk hexagonal boron nitride single crystals grown by the nickel-chromium flux method

Science.gov (United States)

Hoffman, Tim

Hexagonal boron nitride (hBN) is a wide bandgap III-V semiconductor that has seen new interest due to the development of other III-V LED devices and the advent of graphene and other 2-D materials. For device applications, high quality, low defect density materials are needed. Several applications for hBN crystals are being investigated, including as a neutron detector and interference-less infrared-absorbing material. Isotopically enriched crystals were utilized for enhanced propagation of phonon modes. These applications exploit the unique physical, electronic and nanophotonics applications for bulk hBN crystals. In this study, bulk hBN crystals were grown by the flux method using a molten Ni-Cr solvent at high temperatures (1500°C) and atmospheric pressures. The effects of growth parameters, source materials, and gas environment on the crystals size, morphology and purity were established and controlled, and the reliability of the process was greatly improved. Single-crystal domains exceeding 1mm in width and 200microm in thickness were produced and transferred to handle substrates for analysis. Grain size dependence with respect to dwell temperature, cooling rate and cooling temperature were analyzed and modeled using response surface morphology. Most significantly, crystal grain width was predicted to increase linearly with dwell temperature, with single-crystal domains exceeding 2mm in at 1700°C. Isotopically enriched 10B and 11B hBN crystal were produced using a Ni-Cr-B flux method, and their properties investigated. 10B concentration was evaluated using SIMS and correlated to the shift in the Raman peak of the E2g mode. Crystals with enrichment of 99% 10B and >99% 11B were achieved, with corresponding Raman shift peaks at 1392.0 cm-1 and 1356.6 cm-1, respectively. Peak FWHM also decreased as isotopic enrichment approached 100%, with widths as low as 3.5 cm-1 achieved, compared to 8.0 cm-1 for natural abundance samples. Defect selective etching was

Abnormal Elasticity of Single-Crystal Magnesiosiderite across the Spin Transition in Earth's Lower Mantle

Science.gov (United States)

Fu, Suyu; Yang, Jing; Lin, Jung-Fu

2017-01-01

Brillouin light scattering and impulsive stimulated light scattering have been used to determine the full elastic constants of magnesiosiderite [(Mg0.35Fe0.65)CO3 ] up to 70 GPa at room temperature in a diamond-anvil cell. Drastic softening in C11 , C33 , C12 , and C13 elastic moduli associated with the compressive stress component and stiffening in C44 and C14 moduli associated with the shear stress component are observed to occur within the spin transition between ˜42.4 and ˜46.5 GPa . Negative values of C12 and C13 are also observed within the spin transition region. The Born criteria constants for the crystal remain positive within the spin transition, indicating that the mixed-spin state remains mechanically stable. Significant auxeticity can be related to the electronic spin transition-induced elastic anomalies based on the analysis of Poisson's ratio. These elastic anomalies are explained using a thermoelastic model for the rhombohedral system. Finally, we conclude that mixed-spin state ferromagnesite, which is potentially a major deep-carbon carrier, is expected to exhibit abnormal elasticity, including a negative Poisson's ratio of -0.6 and drastically reduced VP by 10%, in Earth's midlower mantle.

Pressure effect on the structural, elastic, electronic and optical properties of the Zintl phase KAsSn, first principles study

Energy Technology Data Exchange (ETDEWEB)

Guechi, A., E-mail: ab_guechi@yahoo.fr [Institute of Optics and Precision Mechanics, Setif-1 University, 19000 Setif (Algeria); Laboratory of Optoelectronics and Components, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Merabet, A. [Institute of Optics and Precision Mechanics, Setif-1 University, 19000 Setif (Algeria); Laboratory of Physics and Mechanics of Metallic Materials, Setif-1 University, 19000 Setif (Algeria); Chegaar, M. [Laboratory of Optoelectronics and Components, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria); Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Guechi, N. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, Setif-1 University, 19000 Setif (Algeria)

2015-02-25

Highlights: • KAsSn is interesting in the materials community due to its complex structure and narrow gap. • Physical properties of KAsSn have not taken much attention in previous studies. • The KAsSn structure is shown to be mechanically stable. • KAsSn is predicted to be brittleness and characterized by a weak elastic anisotropy. • Its high absorption in the U.V. energy range shows its use in the optoelectronic devices. - Abstract: In this work, a first-principles study of ternary Zintl phase KAsSn compound using density-functional theory (DFT) method within the generalized gradient approximation developed by Wu–Cohen (GGA-Wc) has been performed. Based on the optimized structural parameter, the electronic structure, elastic and optical properties have been investigated. The calculated lattice constants agree reasonably with the previous results. The effect of high pressure on the structural parameters has been shown. The elastic constants were calculated and satisfy the stability conditions for hexagonal crystal. These indicate that this compound is stable in the studied pressure regime. The single crystal elastic constants (C{sub ij}) and related properties are calculated using the static finite strain technique, moreover the polycrystalline elastic moduli such as bulk modulus, shear modulus, micro-hardness parameter H{sub ν}, Young’s modulus and Poisson’s ratio were estimated using Voigt, Reuss and Hill’s (VRH) approximations. The elastic anisotropy of the KAsSn was also analyzed. On another hand the Debye temperature was obtained from the average sound velocity. Electronic properties have been studied throughout the calculation of band structure, density of states and charge densities. It is shown that this crystal belongs to the semiconductors with a pseudo gap of about 0.34 eV. Furthermore, in order to clarify the optical transitions of this compound, linear optical functions including the complex dielectric function, refractive index

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Dispersion relations of elastic waves in one-dimensional piezoelectric/piezomagnetic phononic crystal with initial stresses.

Science.gov (United States)

Guo, Xiao; Wei, Peijun

2016-03-01

The dispersion relations of elastic waves in a one-dimensional phononic crystal formed by periodically repeating of a pre-stressed piezoelectric slab and a pre-stressed piezomagnetic slab are studied in this paper. The influences of initial stress on the dispersive relation are considered based on the incremental stress theory. First, the incremental stress theory of elastic solid is extended to the magneto-electro-elasto solid. The governing equations, constitutive equations, and boundary conditions of the incremental stresses in a magneto-electro-elasto solid are derived with consideration of the existence of initial stresses. Then, the transfer matrices of a pre-stressed piezoelectric slab and a pre-stressed piezomagnetic slab are formulated, respectively. The total transfer matrix of a single cell in the phononic crystal is obtained by the multiplication of two transfer matrixes related with two adjacent slabs. Furthermore, the Bloch theorem is used to obtain the dispersive equations of in-plane and anti-plane Bloch waves. The dispersive equations are solved numerically and the numerical results are shown graphically. The oblique propagation and the normal propagation situations are both considered. In the case of normal propagation of elastic waves, the analytical expressions of the dispersion equation are derived and compared with other literatures. The influences of initial stresses, including the normal initial stresses and shear initial stresses, on the dispersive relations are both discussed based on the numerical results. Copyright © 2015 Elsevier B.V. All rights reserved.

Determination of mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal.

Science.gov (United States)

Soluch, Waldemar; Brzozowski, Ernest; Lysakowska, Magdalena; Sadura, Jolanta

2011-11-01

Mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal were determined. Mass density was obtained from the measured ratio of mass to volume of a cuboid. The dielectric constants were determined from the measured capacitances of an interdigital transducer (IDT) deposited on a Z-cut plate and from a parallel plate capacitor fabricated from this plate. The elastic and piezoelectric constants were determined by comparing the measured and calculated SAW velocities and electromechanical coupling coefficients on the Z- and X-cut plates. The following new constants were obtained: mass density p = 5986 kg/m(3); relative dielectric constants (at constant strain S) ε(S)(11)/ε(0) = 8.6 and ε(S)(11)/ε(0) = 10.5, where ε(0) is a dielectric constant of free space; elastic constants (at constant electric field E) C(E)(11) = 349.7, C(E)(12) = 128.1, C(E)(13) = 129.4, C(E)(33) = 430.3, and C(E)(44) = 96.5 GPa; and piezoelectric constants e(33) = 0.84, e(31) = -0.47, and e(15) = -0.41 C/m(2).

Effect of elastic constants of liquid crystals in their electro-optical properties

Science.gov (United States)

Parang, Z.; Ghaffary, T.; Gharahbeigi, M. M.

Recently following the success of the density functional theory (DFT) in obtaining the structure and thermodynamics of homogeneous and inhomogeneous classical systems such as simple fluids, dipolar fluid and binary hard spheres, this theory was also applied to obtain the density profile of a molecular fluid in between hard planar walls by Kalpaxis and Rickayzen. In the theory of molecular fluids, the direct correlation function (DCF) can be used to calculate the equation of state, free energy, phase transition, elastic constants, etc. It is well known that the hard core molecular models play an important role in understanding complex liquids such as liquid crystals. In this paper, a classical fluid of nonspherical molecules is studied. The required homogeneous (DCF) is obtained by solving Orenstein-Zernike (OZ) integral equation numerically. Some of the molecules in the liquid crystals have a sphere shape and this kind of molecular fluid is considered here. The DCF sphere of the molecular fluid is calculated and it will be shown that the results are in good agreement with the pervious works and the results of computer simulation. Finally the electro-optical properties of ellipsoid liquid crystal using DCF of these molecules are calculated.

Elastic properties of Cs{sub 2}HgBr{sub 4} and Cs{sub 2}CdBr{sub 4} crystals

Energy Technology Data Exchange (ETDEWEB)

Kityk, A.V.; Zadorozhna, A.V.; Shchur, Y.I.; Martynyuk-Lototska, Y.I.; Burak, Y.; Vlokh, O.G. [Institute of Physical Optics, Lvov (Ukraine)

1998-12-31

Using ultrasonic velocity measurements, all components of the elastic constant matrix C{sub ij} , elastic compliances matrix S{sub ij}, and linear compressibility constants matrix K{sub ij} of orthorhombic Cs{sub 2}HgBr{sub 4} and Cs{sub 2}CdBr{sub 4} crystals have been determined over a wide temperature range, including the region of the phase transition from the normal to the incommensurate phase. Results obtained are considered within the framework of the phenomenological theory. Preliminary analysis of the acoustical properties at room temperature clearly indicates that both crystals are relatively important materials for acousto-optical applications. Copyright (1998) CSIRO Australia 16 refs., 1 tab. 8 figs. The URL for the electronic version of this article is http://www.publish.csiro.au/journals/ajp/electronic.html

Elastic and hydrodynamic torques on a colloidal disk within a nematic liquid crystal.

Science.gov (United States)

Rovner, Joel B; Borgnia, Dan S; Reich, Daniel H; Leheny, Robert L

2012-10-01

The orientationally dependent elastic energy and hydrodynamic behavior of colloidal disks with homeotropic surface anchoring suspended in the nematic liquid crystal 4-cyano-4'-pentylbiphenyl (5CB) have been investigated. In the absence of external torques, the disks align with the normal of the disk face â parallel to the nematic director n[over ^]. When a magnetic field is applied, the disks rotate â by an angle θ so that the magnetic torque and the elastic torque caused by distortion of the nematic director field are balanced. Over a broad range of angles, the elastic torque increases linearly with θ in quantitative agreement with a theoretical prediction based on an electrostatic analogy. When the disks are rotated to angles θ>π/2, the resulting large elastic distortion makes the disk orientation unstable, and the director undergoes a topological transition in which θ→π-θ. In the transition, a defect loop is shed from the disk surface, and the disks spin so that â sweeps through π radians as the loop collapses back onto the disk. Additional measurements of the angular relaxation of disks to θ=0 following removal of the external torque show a quasi-exponential time dependence from which an effective drag viscosity for the nematic can be extracted. The scaling of the angular time dependence with disk radius and observations of disks rotating about â indicate that the disk motion affects the director field at surprisingly modest Ericksen numbers.

Anisotropy in elastic properties of TiSi2 (C49, C40 and C54), TiSi and Ti5Si3: an ab-initio density functional study

International Nuclear Information System (INIS)

Niranjan, Manish K

2015-01-01

We present a comparative study of the anisotropy in the elastic properties of the C49, C54 and C40 phases of TiSi 2 , as well as orthorhombic TiSi and hexagonal Ti 5 Si 3 . The elastic constants, elastic moduli, Debye temperature and sound velocities are computed within the framework of density functional theory. The computed values of the elastic constants and moduli are found to be in excellent agreement with available experimental values. The average elastic moduli, such as Young’s modulus, shear modulus, bulk modulus and Poisson’s ratio, of polycrystalline aggregates are computed using the computed elastic constants of single crystals. The anisotropy in elastic properties is analyzed using estimates of shear anisotropic factors, bulk modulus anisotropic factors and variations in Young’s and bulk moduli in different crystallographic directions. Among the Ti–Si phases, the computed directional Young’s modulus profiles of C49 TiSi 2 and C40 TiSi 2 are found to be quite similar to those of bulk Si and Ti, respectively. In addition to the elastic properties, the electronic structure of five Ti–Si phases is studied. The density of states and planar charge density profiles reveal mixed covalent–metallic bonding in all Ti–Si phases. (paper)

Molecular dynamics simulations of Gay-Berne nematic liquid crystal: Elastic properties from direct correlation functions

International Nuclear Information System (INIS)

Stelzer, J.; Trebin, H.R.; Longa, L.

1994-08-01

We report NVT and NPT molecular dynamics simulations of a Gay-Berne nematic liquid crystal using generalization of recently proposed algorithm by Toxvaerd [Phys. Rev. E47, 343, 1993]. On the basis of these simulations the Oseen-Zoher-Frank elastic constants K 11 , K 22 and K 33 as well as the surface constants K 13 and K 24 have been calculated within the framework of the direct correlation function approach of Lipkin et al. [J. Chem. Phys. 82, 472 (1985)]. The angular coefficients of the direct pair correlation function, which enter the final formulas, have been determined from the computer simulation data for the pair correlation function of the nematic by combining the Ornstein-Zernike relation and the Wienier-Hopf factorization scheme. The unoriented nematic approximation has been assumed when constructing the reference, isotropic state of Lipkin et al. By an extensive study of the model over a wide range of temperatures, densities and pressures a very detailed information has been provided about elastic behaviour of the Gay-Berne nematic. Interestingly, it is found that the results for the surface elastic constants are qualitatively different than those obtained with the help of analytical approximations for the isotropic, direct pair correlation function. For example, the values of the surface elastic constants are negative and an order of magnitude smaller than the bulk elasticity. (author). 30 refs, 9 figs

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

Science.gov (United States)

Deymier, P. A.; Runge, K.

2018-03-01

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

Thermodynamics of the hexagonal close-packed iron-nitrogen system from first-principles

DEFF Research Database (Denmark)

Bakkedal, Morten Bjørn

to hexagonal systems and a numerically tractable extended equation of state is developed to describe thermody-namic equilibrium properties at finite temperature.The model is applied to ε-Fe3N specifically. Through the versatility of the model, equi-librium lattice parameters, the bulk modulus, and the thermal......First-principles thermodynamic models are developed for the hexagonal close-packed ε-Fe-N system. The system can be considered as a hexagonal close-packed host lattice of iron atoms and with the nitrogen atoms residing on a sublattice formed by the octahedral interstices. The iron host lattice...... is assumed fixed.The models are developed entirely from first-principles calculations based on fundamen-tal quantum mechanical calculation through the density functional theory approach with the atomic numbers and crystal structures as the only input parameters. A complete thermody-namic description should...

Prediction of mechanical properties for hexagonal boron nitride nanosheets using molecular mechanics model

Energy Technology Data Exchange (ETDEWEB)

Natsuki, Toshiaki [Shinshu University, Faculty of Textile Science and Technology, Ueda (Japan); Shinshu University, Institute of Carbon Science and Technology, Nagano (Japan); Natsuki, Jun [Shinshu University, Institute of Carbon Science and Technology, Nagano (Japan)

2017-04-15

Mechanical behaviors of nanomaterials are not easy to be evaluated in the laboratory because of their extremely small size and difficulty controlling. Thus, a suitable model for the estimation of the mechanical properties for nanomaterials becomes very important. In this study, the elastic properties of boron nitride (BN) nanosheets, including the elastic modulus, the shear modulus, and the Poisson's ratio, are predicted using a molecular mechanics model. The molecular mechanics force filed is established to directly incorporate the Morse potential function into the constitutive model of nanostructures. According to the molecular mechanics model, the chirality effect of hexagonal BN nanosheets on the elastic modulus is investigated through a closed-form solution. The simulated result shows that BN nanosheets exhibit an isotropic elastic property. The present analysis yields a set of very simple formulas and is able to be served as a good approximation on the mechanical properties for the BN nanosheets. (orig.)

Prediction of mechanical properties for hexagonal boron nitride nanosheets using molecular mechanics model

International Nuclear Information System (INIS)

Natsuki, Toshiaki; Natsuki, Jun

2017-01-01

Mechanical behaviors of nanomaterials are not easy to be evaluated in the laboratory because of their extremely small size and difficulty controlling. Thus, a suitable model for the estimation of the mechanical properties for nanomaterials becomes very important. In this study, the elastic properties of boron nitride (BN) nanosheets, including the elastic modulus, the shear modulus, and the Poisson's ratio, are predicted using a molecular mechanics model. The molecular mechanics force filed is established to directly incorporate the Morse potential function into the constitutive model of nanostructures. According to the molecular mechanics model, the chirality effect of hexagonal BN nanosheets on the elastic modulus is investigated through a closed-form solution. The simulated result shows that BN nanosheets exhibit an isotropic elastic property. The present analysis yields a set of very simple formulas and is able to be served as a good approximation on the mechanical properties for the BN nanosheets. (orig.)

Elastic plastic analysis of fuel element assemblies - hexagonal claddings and fuel rods

International Nuclear Information System (INIS)

Mamoun, M.M.; Wu, T.S.; Chopra, P.S.; Rardin, D.C.

1979-01-01

Analytical studies have been conducted to investigate the structural, thermal, and mechanical behavior of fuel rods, claddings and fuel element assemblies of several designs for a conceptual Safety Test Facility (STF). One of the design objectives was to seek a geometrical configuration for a clad by maximizing the volume fraction of fuel and minimizing the resultant stresses set-up in the clad. The results of studies conducted on various geometrical configurations showed that the latter design objective can be achieved by selecting a clad of an hexagonal geometry. The analytical studies necessitated developing solutions for determining the stresses, strains, and displacements experienced by fuel rods and an hexagonal cladding subjected to thermal fuel-bowing loads acting on its internal surface, the external pressure of the coolant, and elevated temperatures. This paper presents some of the initially formulated analytical methods and results. It should be emphasized that the geometrical configuration considered in this paper may not necessarily be similar to that of the final design. Several variables have been taken into consideration including cladding thickness, the dimensions of the fuel rod, the temperature of the fuel and cladding, the external pressure of the cooling fluid, and the mechanical strength properties of fuel and cladding. A finite-element computer program, STRAW Code, has also been employed to generate several numerical results which have been compared with those predicted by employing the initially formulated solutions. The theoretically predicted results are in good agreement with those of the STRAW Code. (orig.)

On the buckling of hexagonal boron nitride nanoribbons via structural mechanics

Science.gov (United States)

Giannopoulos, Georgios I.

2018-03-01

Monolayer hexagonal boron nitride nanoribbons have similar crystal structure as graphene nanoribbons, have excellent mechanical, thermal insulating and dielectric properties and additionally present chemical stability. These allotropes of boron nitride can be used in novel applications, in which graphene is not compatible, to achieve remarkable performance. The purpose of the present work is to provide theoretical estimations regarding the buckling response of hexagonal boron nitride monolayer under compressive axial loadings. For this reason, a structural mechanics method is formulated which employs the exact equilibrium atomistic structure of the specific two-dimensional nanomaterial. In order to represent the interatomic interactions appearing between boron and nitrogen atoms, the Dreiding potential model is adopted which is realized by the use of three-dimensional, two-noded, spring-like finite elements of appropriate stiffness matrices. The critical compressive loads that cause the buckling of hexagonal boron nitride nanoribbons are computed with respect to their size and chirality while some indicative buckled shapes of them are illustrated. Important conclusions arise regarding the effect of the size and chirality on the structural stability of the hexagonal boron nitride monolayers. An analytical buckling formula, which provides good fitting of the numerical outcome, is proposed.

Thermal conductivity of hexagonal Si, Ge, and Si1-xGex alloys from first-principles

Science.gov (United States)

Gu, Xiaokun; Zhao, C. Y.

2018-05-01

Hexagonal Si and Ge with a lonsdaleite crystal structure are allotropes of silicon and germanium that have recently been synthesized. These materials as well as their alloys are promising candidates for novel applications in optoelectronics. In this paper, we systematically study the phonon transport and thermal conductivity of hexagonal Si, Ge, and their alloys by using the first-principle-based Peierls-Boltzmann transport equation approach. Both three-phonon and four-phonon scatterings are taken into account in the calculations as the phonon scattering mechanisms. The thermal conductivity anisotropy of these materials is identified. While the thermal conductivity parallel to the hexagonal plane for hexagonal Si and Ge is found to be larger than that perpendicular to the hexagonal plane, alloying effectively tunes the thermal conductivity anisotropy by suppressing the thermal conductivity contributions from the middle-frequency phonons. The importance of four-phonon scatterings is assessed by comparing the results with the calculations without including four-phonon scatterings. We find that four-phonon scatterings cannot be ignored in hexagonal Si and Ge as the thermal conductivity would be overestimated by around 10% (40%) at 300 K (900) K. In addition, the phonon mean free path distribution of hexagonal Si, Ge, and their alloys is also discussed.

Isotope engineering of van der Waals interactions in hexagonal boron nitride

Science.gov (United States)

Vuong, T. Q. P.; Liu, S.; van der Lee, A.; Cuscó, R.; Artús, L.; Michel, T.; Valvin, P.; Edgar, J. H.; Cassabois, G.; Gil, B.

2018-02-01

Hexagonal boron nitride is a model lamellar compound where weak, non-local van der Waals interactions ensure the vertical stacking of two-dimensional honeycomb lattices made of strongly bound boron and nitrogen atoms. We study the isotope engineering of lamellar compounds by synthesizing hexagonal boron nitride crystals with nearly pure boron isotopes (10B and 11B) compared to those with the natural distribution of boron (20 at% 10B and 80 at% 11B). On the one hand, as with standard semiconductors, both the phonon energy and electronic bandgap varied with the boron isotope mass, the latter due to the quantum effect of zero-point renormalization. On the other hand, temperature-dependent experiments focusing on the shear and breathing motions of adjacent layers revealed the specificity of isotope engineering in a layered material, with a modification of the van der Waals interactions upon isotope purification. The electron density distribution is more diffuse between adjacent layers in 10BN than in 11BN crystals. Our results open perspectives in understanding and controlling van der Waals bonding in layered materials.

Low-temperature phase transition in γ-glycine single crystal. Pyroelectric, piezoelectric, dielectric and elastic properties

Energy Technology Data Exchange (ETDEWEB)

Tylczyński, Zbigniew, E-mail: zbigtyl@amu.edu.pl [Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań (Poland); Busz, Piotr [Institute of Molecular Physics, Polish Academy of Science, Smoluchowskiego 17, 60-179 Poznań (Poland)

2016-11-01

Temperature changes in the pyroelectric, piezoelectric, elastic and dielectric properties of γ-glycine crystals were studied in the range 100 ÷ 385 K. The pyroelectric coefficient increases monotonically in this temperature range and its value at RT was compared with that of other crystals having glycine molecules. A big maximum in the d14 component of piezoelectric tensor compared by maximum in attenuation of the resonant face-shear mode were observed at 189 K. The components of the elastic stiffness tensor and other components of the piezoelectric tensor show anomalies at this temperature. The components of electromechanical coupling coefficient determined indicate that γ-glycine is a weak piezoelectric. The real and imaginary part of the dielectric constant measured in the direction perpendicular to the trigonal axis show the relaxation anomalies much before 198 K and the activation energies were calculated. These anomalies were interpreted as a result of changes in the NH{sub 3}{sup +} vibrations through electron-phonon coupling of the so called “dynamical transition”. The anomalies of dielectric constant ε*{sub 11} and piezoelectric tensor component d{sub 14} taking place at 335 K are associated with an increase in ac conductivity caused by charge transfer of protons. - Graphical abstract: Imaginary part of dielectric constant in [100] direction. - Highlights: • Piezoelectric, elastic and dielectric constants anomalies were discovered at 189 K. • These anomalies were interpreted as a result of so called “dynamical transition”. • Relaxational dielectric anomaly was explained by the dynamics of glycine molecules. • Pyroelectric coefficient of γ-glycine was determined in a wide temperature range. • Complex dielectric & piezoelectric anomalies at 335 K were caused by protons hopping.

Conical refraction of elastic waves in absorbing crystals

International Nuclear Information System (INIS)

Alshits, V. I.; Lyubimov, V. N.

2011-01-01

The absorption-induced acoustic-axis splitting in a viscoelastic crystal with an arbitrary anisotropy is considered. It is shown that after “switching on” absorption, the linear vector polarization field in the vicinity of the initial degeneracy point having an orientation singularity with the Poincaré index n = ±1/2, transforms to a planar distribution of ellipses with two singularities n = ±1/4 corresponding to new axes. The local geometry of the slowness surface of elastic waves is studied in the vicinity of new degeneracy points and a self-intersection line connecting them. The absorption-induced transformation of the classical picture of conical refraction is studied. The ellipticity of waves at the edge of the self-intersection wedge in a narrow interval of propagation directions drastically changes from circular at the wedge ends to linear in the middle of the wedge. For the wave normal directed to an arbitrary point of this wedge, during movement of the displacement vector over the corresponding polarization ellipse, the wave ray velocity s runs over the same cone describing refraction in a crystal without absorption. In this case, the end of the vector moves along a universal ellipse whose plane is orthogonal to the acoustic axis for zero absorption. The areal velocity of this movement differs from the angular velocity of the displacement vector on the polarization ellipse only by a constant factor, being delayed by π/2 in phase. When the wave normal is localized at the edge of the wedge in its central region, the movement of vector s along the universal ellipse becomes drastically nonuniform and the refraction transforms from conical to wedge-like.

Full elastic tensor of a crystal of the superhard compound ReB{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Levine, J.B. [Department of Chemistry and Biochemistry and California NanoSystems Institute, University of California, Los Angeles, CA 90095-1569 (United States); Betts, J.B. [National High Magnetic Field Laboratory, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Garrett, J.D. [Brockhouse Institute for Materials Research, McMaster University, Hamilton, Ontario, L8S 4M1 (Canada); Guo, S.Q. [Composites Group, National Institute for Materials Science, Tsukuba 3050047 (Japan); Eng, J.T. [Department of Chemistry and Biochemistry and California NanoSystems Institute, University of California, Los Angeles, CA 90095-1569 (United States); Migliori, A., E-mail: migliori@cybermesa.com [National High Magnetic Field Laboratory, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Kaner, R.B., E-mail: kaner@chem.ucla.edu [Department of Chemistry and Biochemistry and California NanoSystems Institute, University of California, Los Angeles, CA 90095-1569 (United States)] [Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095-1595 (United States)

2010-03-15

The search for superhard materials, driven by their widespread use in industrial applications, highlights one of the most difficult problems in the field of materials science: the accurate characterization of a material's intrinsic physical properties. This paper reports on the full elastic tensor of two polycrystalline isotropic specimens and one specimen of ReB{sub 2} consisting of highly oriented grains. The high-monocrystal bulk modulus value extracted from the grain-oriented specimen, measured by resonant ultrasound spectroscopy, validates the ultra-incompressibility of ReB{sub 2}. An observed hardness of 40 GPa and a Debye temperature of 731 K were calculated for the ReB{sub 2} crystal, confirming its superhard and super-stiff properties. All the measured moduli of the ReB{sub 2} grain-oriented crystal exceed the comparable ones for the polycrystal by amounts that cannot be explained by averaging over direction, which may reveal why recent measurements reported on ReB{sub 2} containing excess boron yield values that are not as hard or incompressible as the crystal.

The Formation and Characterization of GaN Hexagonal Pyramids

Science.gov (United States)

Zhang, Shi-Ying; Xiu, Xiang-Qian; Lin, Zeng-Qin; Hua, Xue-Mei; Xie, Zi-Li; Zhang, Rong; Zheng, You-Dou

2013-05-01

GaN with hexagonal pyramids is fabricated using the photo-assisted electroless chemical etching method. Defective areas of the GaN substrate are selectively etched in a mixed solution of KOH and K2S2O8 under ultraviolet illumination, producing submicron-sized pyramids. Hexagonal pyramids on the etched GaN with well-defined {101¯1¯} facets and very sharp tips are formed. High-resolution x-ray diffraction shows that etched GaN with pyramids has a higher crystal quality, and micro-Raman spectra reveal a tensile stress relaxation in GaN with pyramids compared with normal GaN. The cathodoluminescence intensity of GaN after etching is significantly increased by three times, which is attributed to the reduction in the internal reflection, high-quality GaN with pyramids and the Bragg effect.

Temperature dependence of elastic properties of paratellurite

International Nuclear Information System (INIS)

Silvestrova, I.M.; Pisarevskii, Y.V.; Senyushenkov, P.A.; Krupny, A.I.

1987-01-01

New data are presented on the temperature dependence of the elastic wave velocities, elastic stiffness constants, and thermal expansion of paratellurite. It is shown that the external pressure appreciably influences the elastic properties of TeO 2 , especially the temperature dependence of the elastic modulus connected with the crystal soft mode. (author)

Growth and Brilliant Photo-Emission of Crystalline Hexagonal Column of Alq3 Microwires

Directory of Open Access Journals (Sweden)

Seokho Kim

2018-03-01

Full Text Available We report the growth and nanoscale luminescence characteristics of 8-hydroxyquinolinato aluminum (Alq3 with a crystalline hexagonal column morphology. Pristine Alq3 nanoparticles (NPs were prepared using a conventional reprecipitation method. Crystal hexagonal columns of Alq3 were grown by using a surfactant-assisted self-assembly technique as an adjunct to the aforementioned reprecipitation method. The formation and structural properties of the crystalline and non-crystalline Alq3 NPs were analyzed with scanning electron microscopy and X-ray diffraction. The nanoscale photoluminescence (PL characteristics and the luminescence color of the Alq3 single NPs and their crystal microwires (MWs were evaluated from color charge-coupled device images acquired using a high-resolution laser confocal microscope. In comparison with the Alq3 NPs, the crystalline MWs exhibited a very bright and sharp emission. This enhanced and sharp emission from the crystalline Alq3 single MWs originated from effective π-π stacking of the Alq3 molecules due to strong interactions in the crystalline structure.

A novel numerical framework for self-similarity in plasticity: Wedge indentation in single crystals

Science.gov (United States)

Juul, K. J.; Niordson, C. F.; Nielsen, K. L.; Kysar, J. W.

2018-03-01

A novel numerical framework for analyzing self-similar problems in plasticity is developed and demonstrated. Self-similar problems of this kind include processes such as stationary cracks, void growth, indentation etc. The proposed technique offers a simple and efficient method for handling this class of complex problems by avoiding issues related to traditional Lagrangian procedures. Moreover, the proposed technique allows for focusing the mesh in the region of interest. In the present paper, the technique is exploited to analyze the well-known wedge indentation problem of an elastic-viscoplastic single crystal. However, the framework may be readily adapted to any constitutive law of interest. The main focus herein is the development of the self-similar framework, while the indentation study serves primarily as verification of the technique by comparing to existing numerical and analytical studies. In this study, the three most common metal crystal structures will be investigated, namely the face-centered cubic (FCC), body-centered cubic (BCC), and hexagonal close packed (HCP) crystal structures, where the stress and slip rate fields around the moving contact point singularity are presented.

Studies on the magnetic after-effect of hydrogen isotopes in hexagonal crystals

International Nuclear Information System (INIS)

Herbst, G.

1979-01-01

The behaviour of hydrogen isotopes in hexagonal gadolinium, in intermetallic compounds of the RECo 5 type (RE = rare earth metal), and in cobalt alloys with small concentrations of alloyed impurity atoms was studied using the magnetic after-effect method in the temperature range between 4.2 K and 300 K. (orig./WBU) [de

X-Ray Microbeam Measurements of Individual Dislocation Cell Elastic Strains in Deformed Single-Crystal Copper

Energy Technology Data Exchange (ETDEWEB)

Levine, Lyle E. [National Institute of Standards and Technology (NIST); Larson, Ben C [ORNL; Yang, Wenge [ORNL; Kassner, Michael E. [University of Southern California; Tischler, Jonathan Zachary [ORNL; Delos-Reyes, Michael A. [University of Southern California; Fields, Richard J. [National Institute of Standards and Technology (NIST); Liu, Wenjun [ORNL

2006-01-01

The distribution of elastic strains at the submicrometre length scale within deformed metal single crystals has remarkably broad implications for our understanding of important physical phenomena. These include the evolution of the complex dislocation structures that govern mechanical behaviour within individual grains, the transport of dislocations through such structures, changes in mechanical properties that occur during reverse loading (for example, sheet-metal forming and fatigue), and the analyses of diffraction line profiles for microstructural studies of these phenomena.

Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations

International Nuclear Information System (INIS)

Hua Manyu; Li Yimin; Long Chunguang; Li Xia

2012-01-01

The structural, electronic and elastic properties of potassium hexatitanate (K 2 Ti 6 O 13 ) whisker were investigated using first-principles calculations. The calculated cell parameters of K 2 Ti 6 O 13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (-61.1535 eV/atom) and cohesive energy (-137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K 2 Ti 6 O 13 crystal, the Ti---O bonding interactions are stronger than that of K---O, while no apparent K---Ti bonding interactions can be observed. The structural stability of K 2 Ti 6 O 13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K 2 Ti 6 O 13 is a high stiffness and brittle material with small anisotropy in shear and compression.

Multi-scale modeling of the mechanical behavior of polycrystalline ice under transient creep.

OpenAIRE

Suquet , Pierre; Moulinec , Hervé; Castelnau , O.; Montagnat , Maurine; Lahellec , Noël; Grennerat , Fanny; Duval , Paul; Brenner , Renald

2012-01-01

International audience; Ice is a challenging material for understanding the overall behavior of polycrystalline materials and more specifically the coupling between elastic and viscous effects during transient creep. At the single crystal level, ice is an hexagonal material with a rather weak elastic anisotropy but with a strong viscoplastic anisotropy. The strain-stress curve of ice single crystals shows a softening behavior depending on the strain-rate. The strong viscous anisotropy of ice ...

Electrochemical corrosion behavior and elasticity properties of Ti-6Al-xFe alloys for biomedical applications.

Science.gov (United States)

Lu, Jinwen; Zhao, Yongqing; Niu, Hongzhi; Zhang, Yusheng; Du, Yuzhou; Zhang, Wei; Huo, Wangtu

2016-05-01

The present study is to investigate the microstructural characteristics, electrochemical corrosion behavior and elasticity properties of Ti-6Al-xFe alloys with Fe addition for biomedical application, and Ti-6Al-4V alloy with two-phase (α+β) microstructure is also studied as a comparison. Microstructural characterization reveals that the phase and crystal structure are sensitive to the Fe content. Ti-6Al alloy displays feather-like hexagonal α phase, and Ti-6Al-1Fe exhibits coarse lath structure of hexagonal α phase and a small amount of β phase. Ti-6Al-2Fe and Ti-6Al-4Fe alloys are dominated by elongated, equiaxed α phase and retained β phase, but the size of α phase particle in Ti-6Al-4Fe alloy is much smaller than that in Ti-6Al-2Fe alloy. The corrosion resistance of these alloys is determined in SBF solution at 37 °C. It is found that the alloys spontaneously form a passive oxide film on their surface after immersion for 500 s, and then they are stable for polarizations up to 0 VSCE. In comparison with Ti-6Al and Ti-6Al-4V alloys, Ti-6Al-xFe alloys exhibit better corrosion resistance with lower anodic current densities, larger polarization resistances and higher open-circuit potentials. The passive layers show stable characteristics, and the wide frequency ranges displaying capacitive characteristics occur for high iron contents. Elasticity experiments are performed to evaluate the elasticity property at room temperature. Ti-6Al-4Fe alloy has the lowest Young's modulus (112 GPa) and exhibits the highest strength/modulus ratios as large as 8.6, which is similar to that of c.p. Ti (8.5). These characteristics of Ti-6Al-xFe alloys form the basis of a great potential to be used as biomedical implantation materials. Copyright © 2016 Elsevier B.V. All rights reserved.

A first-principles study of cementite (Fe{sub 3}C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

Energy Technology Data Exchange (ETDEWEB)

Ghosh, G., E-mail: g-ghosh@northwestern.edu [Department of Materials Science and Engineering, Robert R. McCormick School of Engineering and Applied Science, Northwestern University, 2220 Campus Drive, Evanston, IL 60208-3108 (United States)

2015-08-15

A comprehensive computational study of elastic properties of cementite (Fe{sub 3}C) and its alloyed counterparts (M{sub 3}C (M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W, Zr, Cr{sub 2}FeC and CrFe{sub 2}C) having the crystal structure of Fe{sub 3}C is carried out employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy (GGA). Specifically, as a part of our systematic study of cohesive properties of solids and in the spirit of materials genome, following properties are calculated: (i) single-crystal elastic constants, C{sub ij}, of above M{sub 3}Cs; (ii) anisotropies of bulk, Young’s and shear moduli, and Poisson’s ratio based on calculated C{sub ij}s, demonstrating their extreme anisotropies; (iii) isotropic (polycrystalline) elastic moduli (bulk, shear, Young’s moduli and Poisson’s ratio) of M{sub 3}Cs by homogenization of calculated C{sub ij}s; and (iv) acoustic Debye temperature, θ{sub D}, of M{sub 3}Cs based on calculated C{sub ij}s. We provide a critical appraisal of available data of polycrystalline elastic properties of alloyed cementite. Calculated single crystal properties may be incorporated in anisotropic constitutive models to develop and test microstructure-processing-property-performance links in multi-phase materials where cementite is a constituent phase.

Helium crystals

International Nuclear Information System (INIS)

Lipson, S.G.

1987-01-01

Hexagonal close-packed helium crystals in equilibrium with superfluid have been found to be one of the few systems in which an anisotropic solid comes into true thermodynamic equilibrium with its melt. The discovery of roughening transitions at the liquid-solid interface have shown this system to be ideal for the study of the statistical mechanics of interface structures. We describe the effect of roughening on the shape and growth of macroscopic crystals from both the theoretical and experimental points of view. (author)

Acoustic wave propagation in Ni3 R (R = Mo, Nb, Ta) compounds

Indian Academy of Sciences (India)

tile and stable, and contains few defects in the crystal structure in comparison to other compounds. 4. Conclusions. Based on the above discussion it is worthwhile to state that. • Present method to evaluate second-order elastic constants involving many- body interaction potential for hexagonal wurtzite crystal structured ...

Elastic-plastic collapse of super-elastic shock waves in face-centered-cubic solids

International Nuclear Information System (INIS)

Zhakhovsky, Vasily V; Demaske, Brian J; Oleynik, Ivan I; Inogamov, Nail A; White, Carter T

2014-01-01

Shock waves in the [110] and [111] directions of single-crystal Al samples were studied using molecular dynamics (MD) simulations. Piston-driven simulations were performed to investigate the split shock-wave regime. At low piston velocities, the material is compressed initially to a metastable over-compressed elastic state leading to a super-elastic single shock wave. This metastable elastic state later collapses to a plastic state resulting in the formation of a two-wave structure consisting of an elastic precursor followed by a slower plastic wave. The single two-zone elastic-plastic shock-wave regime appearing at higher piston velocities was studied using moving window MD. The plastic wave attains the same average speed as the elastic precursor to form a single two-zone shock wave. In this case, repeated collapse of the highly over-compressed elastic state near the plastic shock front produces ultrashort triangle pulses that provide the pressure support for the leading elastic precursor.

Synthesis and structure of large single crystalline silver hexagonal microplates suitable for micromachining

Energy Technology Data Exchange (ETDEWEB)

Lyutov, Dimitar L.; Genkov, Kaloyan V.; Zyapkov, Anton D.; Tsutsumanova, Gichka G.; Tzonev, Atanas N. [Department of Solid State Physics and Microelectronics, Faculty of Physics, University of Sofia, 5, J. Bouchier Blvd, Sofia (Bulgaria); Lyutov, Lyudmil G. [Department of General and Inorganic Chemistry, Faculty of Chemistry, University of Sofia, 1, J. Bouchier Blvd, Sofia (Bulgaria); Russev, Stoyan C., E-mail: scr@phys.uni-sofia.bg [Department of Solid State Physics and Microelectronics, Faculty of Physics, University of Sofia, 5, J. Bouchier Blvd, Sofia (Bulgaria)

2014-01-15

We report a simple one-step synthesis method of large single crystalline Ag (111) hexagonal microplates with sharp edges and a size of up to tens of microns. Single silver crystals were produced by reduction silver nitrate aqueous solution with 4-(methylamino)phenol sulfate. Scanning and transmission electron microscopy, energy-dispersive X-ray spectroscopy, selected area electron diffraction and optical microscopy techniques were combined to characterize the crystals. It is shown that the microplates can be easily dispersed and transferred as single objects onto different substrates and subsequently used as a high quality plasmonic starting material for micromachining of future nanocomponents, using modern top-down techniques like focused-ion beam milling and gas injection deposition. - Highlights: • Synthesis of large Ag hexagonal microplates with high crystallinity. • It is shown and discussed the role of twinning for the anisotropic 2D growth. • The Ag plates are stable in water and can be dispersed onto different substrates. • Their positioning and subsequent micromachining with FIB/GIS is demonstrated. • Suitable starting material for future plasmonic nanocomponents.

Growth of potassium niobate micro-hexagonal tablets with monoclinic phase and its excellent piezoelectric property

Science.gov (United States)

Chen, Zhong; Huang, Jingyun; Wang, Ye; Yang, Yefeng; Wu, Yongjun; Ye, Zhizhen

2012-09-01

Potassium niobate micro-hexagonal tablets were synthesized through hydrothermal reaction with KOH, H2O and Nb2O5 as source materials by using a polycrystalline Al2O3 as substrate. X-ray diffraction, Raman spectra and selected area electron diffraction analysis results indicated that the tablets exhibit monoclinic phase structure and are highly crystallized. Meanwhile, piezoelectric property of the micro-hexagonal tablets was investigated. The as-synthesized tablets exhibit excellent piezoactivities in the experiments, and an effective piezoelectric coefficient of around 80 pm/V was obtained. The tablets have huge potential applications in micro/nano-integrated piezoelectric and optical devices.

Two-dimensional plasma photonic crystals in dielectric barrier discharge

International Nuclear Information System (INIS)

Fan Weili; Dong Lifang; Zhang Xinchun

2010-01-01

A series of two-dimensional plasma photonic crystals have been obtained by filaments' self-organization in atmospheric dielectric barrier discharge with two water electrodes, which undergo the transition from square to square superlattice and finally to the hexagon. The spatio-temporal behaviors of the plasma photonic crystals in nanosecond scale have been studied by optical method, which show that the plasma photonic crystal is actually an integration of different transient sublattices. The photonic band diagrams of the transverse electric (TE) mode and transverse magnetic mode for each sublattice of these plasma photonic crystals have been investigated theoretically. A wide complete band gap is formed in the hexagonal plasma photonic crystal with the TE mode. The changes of the band edge frequencies and the band gap widths in the evolvement of different structures are studied. A kind of tunable plasma photonic crystal which can be controlled both in space and time is suggested.

Manifestations of Kitaev physics in thermodynamic properties of hexagonal iridates and α-RuCl3

Science.gov (United States)

Tsirlin, Alexander

Kitaev model is hard to achieve in real materials. Best candidates available so far are hexagonal iridates M2IrO3 (M = Li and Na) and the recently discovered α-RuCl3 featuring hexagonal layers coupled by weak van der Waals bonding. I will review recent progress in crystal growth of these materials and compare their thermodynamic properties. Both hexagonal iridates and α-RuCl3 feature highly anisotropic Curie-Weiss temperatures that not only differ in magnitude but also change sign depending on the direction of the applied magnetic field. Néel temperatures are largely suppressed compared to the energy scale of the Curie-Weiss temperatures. These experimental observations will be linked to features of the electronic structure and to structural peculiarities associated with deviations from the ideal hexagonal symmetry. I will also discuss how the different nature of ligand atoms affects electronic structure and magnetic superexchange. This work has been done in collaboration with M. Majumder, M. Schmidt, M. Baenitz, F. Freund, and P. Gegenwart.

Magnetic and magneto-elastic properties of a single crystal of TbB{sub 6}

Energy Technology Data Exchange (ETDEWEB)

Granovsky, S.A.; Amara, M.; Galera, R.M. [Laboratoire Louis Neel, CNRS, BP 166, Grenoble (France); Kunii, S. [Department of Physics, Faculty of Science, Tohoku University, Aramaki, Aoba-ku, Sendai (Japan)

2001-07-23

The magnetic and magneto-elastic properties of a single crystal of TbB{sub 6} are studied. In the ordered range metamagnetic behaviours are observed and complex phase diagrams are determined for magnetic fields along fourfold and threefold directions. In the paramagnetic phase the third-order magnetic susceptibilities and the parastriction curves show anisotropic behaviour which could be accounted for by crystalline electric field (CEF) effects. A set of CEF parameters is proposed on the basis of the analysis of the experimental magnetic and quadrupolar susceptibilities. Though non-negligible, the deduced quadrupolar couplings are weak in comparison with those previously determined in PrB{sub 6}. (author)

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

Science.gov (United States)

Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

2018-06-01

First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.

Elastic strain relaxation in interfacial dislocation patterns: II. From long- and short-range interactions to local reactions

Science.gov (United States)

Vattré, A.

2017-08-01

The long- and short-range interactions as well as planar reactions between two infinitely periodic sets of crossing dislocations are investigated using anisotropic elasticity theory in face- (fcc) and body- (bcc) centered cubic materials. Two preliminary cases are proposed to examine the substantial changes in the elastic stress states and the corresponding strain energies due to a slight rearrangement in the internal dislocation geometries and characters. In general, significant differences and discrepancies resulting from the considered cubic crystal structure and the approximation of isotropic elasticity are exhibited. In a third scenario, special attention is paid to connecting specific internal dislocation structures from the previous cases with non-equilibrium configurations predicted by the quantized Frank-Bilby equation for the (111) fcc and (110) bcc twist grain boundaries. The present solutions lead to the formation of energetically favorable dislocation junctions with non-randomly strain-relaxed configurations of lower energy. In particular, the local dislocation interactions and reactions form equilibrium hexagonal-shaped patterns with planar three-fold dislocation nodes without producing spurious far-field stresses.Numerical application results are presented from a selection of cubic metals including aluminum, copper, tantalum, and niobium. In contrast to the fcc materials, asymmetric dislocation nodes occur in the anisotropic bcc cases, within which the minimum-energy paths for predicting the fully strain-relaxed dislocation patterns depend on the Zener anisotropic factor with respect to unity. The associated changes in the dislocation structures as well as the removal of the elastic strain energy upon relaxations are quantified and also discussed.

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg{sub 2}SiO{sub 4} forsterite

Energy Technology Data Exchange (ETDEWEB)

Erba, A., E-mail: alessandro.erba@unito.it; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Maul, J. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Laboratório de Combustíveis e Materiais, INCTMN-UFPB, Universidade Federal da Paraíba, CEP 58051-900 João Pessoa, PB (Brazil); De La Pierre, M. [Nanochemistry Research Institute, Curtin Institute for Computation, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia)

2015-05-28

We report accurate ab initio theoretical predictions of the elastic, seismic, and structural anisotropy of the orthorhombic Mg{sub 2}SiO{sub 4} forsterite crystal at high pressures (up to 20 GPa) and temperatures (up to its melting point, 2163 K), which constitute earth’s upper mantle conditions. Single-crystal elastic stiffness constants are evaluated up to 20 GPa and their first- and second-order pressure derivatives reported. Christoffel’s equation is solved at several pressures: directional seismic wave velocities and related properties (azimuthal and polarization seismic anisotropies) discussed. Thermal structural and average elastic properties, as computed within the quasi-harmonic approximation of the lattice potential, are predicted at high pressures and temperatures: directional thermal expansion coefficients, first- and second-order pressure derivatives of the isothermal bulk modulus, and P-V-T equation-of-state. The effect on computed properties of five different functionals, belonging to three different classes of approximations, of the density functional theory is explicitly investigated.

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

Science.gov (United States)

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

2018-04-05

Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

Magnetic ground state of the multiferroic hexagonal LuFe O3

Science.gov (United States)

Suresh, Pittala; Vijaya Laxmi, K.; Bera, A. K.; Yusuf, S. M.; Chittari, Bheema Lingam; Jung, Jeil; Anil Kumar, P. S.

2018-05-01

The structural, electric, and magnetic properties of bulk hexagonal LuFe O3 are investigated. Single phase hexagonal LuFe O3 has been successfully stabilized in the bulk form without any doping by sol-gel method. The hexagonal crystal structure with P 63c m space group has been confirmed by x-ray-diffraction, neutron-diffraction, and Raman spectroscopy study at room temperature. Neutron diffraction confirms the hexagonal phase of LuFe O3 persists down to 6 K. Further, the x-ray photoelectron spectroscopy established the 3+ oxidation state of Fe ions. The temperature-dependent magnetic dc susceptibility, specific heat, and neutron-diffraction studies confirm an antiferromagnetic ordering below the Néel temperature (TN)˜130 K . Analysis of magnetic neutron-diffraction patterns reveals an in-plane (a b -plane) 120∘ antiferromagnetic structure, characterized by a propagation vector k =(0 0 0 ) with an ordered moment of 2.84 μB/F e3 + at 6 K. The 120∘ antifferomagnetic ordering is further confirmed by spin-orbit coupling density functional theory calculations. The on-site coulomb interaction (U ) and Hund's parameter (JH) on Fe atoms reproduced the neutron-diffraction Γ1 spin pattern among the Fe atoms. P -E loop measurements at room temperature confirm an intrinsic ferroelectricity of the sample with remnant polarization Pr˜0.18 μ C /c m2 . A clear anomaly in the dielectric data is observed at ˜TN revealing the presence of magnetoelectric coupling. A change in the lattice constants at TN has also been found, indicating the presence of a strong magnetoelastic coupling. Thus a coupling between lattice, electric, and magnetic degrees of freedom is established in bulk hexagonal LuFe O3 .

First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities

International Nuclear Information System (INIS)

Zhukovskii, Yuri F; Evarestov, Robert A; Bandura, Andrei V; Losev, Maxim V

2011-01-01

The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO 2 NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n 1 ,n 1 )-(n 2 ,n 2 ) or (n 1 ,0)-(n 2 ,0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-shell distances within DW NTs corresponding to the minima of calculated total energy, the chiral indices n 1 and n 2 of the constituent single-walled (SW) nanotubes have been successively varied.

Gradient-index phononic crystal lens-based enhancement of elastic wave energy harvesting

Science.gov (United States)

Tol, S.; Degertekin, F. L.; Erturk, A.

2016-08-01

We explore the enhancement of structure-borne elastic wave energy harvesting, both numerically and experimentally, by exploiting a Gradient-Index Phononic Crystal Lens (GRIN-PCL) structure. The proposed GRIN-PCL is formed by an array of blind holes with different diameters on an aluminum plate, where the blind hole distribution is tailored to obtain a hyperbolic secant gradient profile of refractive index guided by finite-element simulations of the lowest asymmetric mode Lamb wave band diagrams. Under plane wave excitation from a line source, experimentally measured wave field validates the numerical simulation of wave focusing within the GRIN-PCL domain. A piezoelectric energy harvester disk located at the first focus of the GRIN-PCL yields an order of magnitude larger power output as compared to the baseline case of energy harvesting without the GRIN-PCL on the uniform plate counterpart.

X-ray elastic constants in textured Zr-base materials

International Nuclear Information System (INIS)

Ortiz, M.; Pochettino, A.A.; Lebrun, J.L.; Maeder, G.

1993-01-01

A general method for the calculation of the X-ray elastic constants (XREC) for textured hexagonal close-packed (hcp) materials was developed by using the orientation distribution function (ODF) and the Reuss hypothesis. This method was applied to textured zirconium (Zr) sheets and zircaloy 4 (Zry 4) extruded tubes. For these samples, where the elastic anisotropy is not very strong, an 'isotropic approximation' method is proposed using the ODF data. In that case, the classical XREC 1/2S 2 and S, values are calculated and experimentally verified for (10 bar 14) diffracting planes. Theoretical XREC values are also given for different (hkil) that could be chosen according to the experimental conditions, considering texture effects on diffracting peak intensities

Dislocations and point defects in hydrostatically compressed crystal

International Nuclear Information System (INIS)

Kosevich, A.M.; Tokij, V.V.; Strel'tsov, V.A.

1978-01-01

Within the framework of the theory of finite deformations, the elastic fields are considered, which are induced by the sources of internal stresses in a crystal compressed under a high pressure. In the case of a hydrostatically compressed crystal with defects, the use of a variation principle is discussed. Using the smallness of distorsions, the linear theory of elastic fields of defects in the crystal compressed under a high pressure, is developed. An analysis of the main relationships of the theory results in the following conclusion: in a course of the linear approximation the taking into account of the hydrostatic pressure brings to the renorming of the elasticity moduli and to the replacing of the hydrostatic parameters of defects by their values in the compressed crystal. That conclusion allows the results of the elasticity linear theory of the crystal with defects to be used to the full extent

Quasi-elastic neutron scattering study of a re-entrant side-chain liquid-crystal polyacrylate

Science.gov (United States)

Benguigui, L.; Noirez, L.; Kahn, R.; Keller, P.; Lambert, M.; Cohen de Lara, E.

1991-04-01

We present a first investigation of the dynamics of a side chain liquid crystal polyacrylate in the isotropic (I), nematic (N), smectic A (SA), and re-entrant nematic (NRe) phases by means of quasi-elastic neutron scattering. The motion or/and the mobility of the mesogen protons decreases as soon as the temperature decreases after the isotropic-nematic transition. The I-N and SA-NRe transitions corrspond to a jump in the curve of the Elastic Incoherent Structure Factor (ratio: elastic scattering/ total scattering) versus temperature, on the other hand the transition N-SA occurs without any change of slope. We conclude that the local order is very similar in the nematic and the smectic A phases. Nous présentons une première étude dynamique par diffusion quasi-élastique des neutrons, d'un échantillon de polyacrylate mésomorphe en peigne dans chacune des phases : isotrope, nématique, smectique et nématique rentrante. On montre que le mouvement et/ou la mobilité des protons du mésogène se restreint à mesure que la température diminue après la transition isotrope-nématique. Contrairement à la transition N-SA, les transitions I-N et SA-NRe correspondent à une discontinuité dans la courbe du Facteur de Structure Incohérent Elastique (rapport : intensité élastique/intensité totale) en fonction de la température ; l'ordre local semble donc très proche pour les phases nématique et smectique.

Calculation of the mechanical equilibrium in a lattice of deformed hexagonal subassemblies

International Nuclear Information System (INIS)

Bernard, A.

1979-01-01

Stainless steel swelling and irradiation creep in the hexagonal wrappers of fast breeder cores induce deformations (mostly bowing), hence mutual interaction (displacements, forces and stresses, which must be calculated). The HARMONIE code was developed to meet these requirements. In this three dimensional code, one minimizes the elastic potential bending energy (quadratic form), with given linear conditions (no overlapping between adjacent subassemblies). The convergence of this function is obtained through a numerical method (parallel gradient). The free bowing of the subassemblies are given as input datas; the output gives the equilibrium displacements and forces while stresses are calculated in a classical manner

Interference effects in Bragg-case synchrotron section topography of elastically bent silicon implanted crystals

International Nuclear Information System (INIS)

Wierzchowski, W.; Wieteska, K.; Graeff, W.

1997-01-01

White-beam synchrotron section topography was applied to a silicon crystal implanted with 4.8 MeV α-particles elastically bent with the radius of curvature close to 100 m. A number of section patterns corresponding to different reflections was analysed. It was found that the section pattern in the bent sample was drastically different from those observed in a flat sample. The difference consists in the occurrence of the sets of additional interference fringes covering a long distance up to several millimetres behind the main diffraction maximum. It was possible to reproduce some characteristic features of the fringes both in the implanted and non-implanted region by numerical integration of the Takagi-Taupin equation

Elastic constants of a Laves phase compound: C15 NbCr2

International Nuclear Information System (INIS)

Ormeci, A.; Chu, F.; Wills, J.M.; Chen, S.P.; Albers, R.C.; Thoma, D.J.; Mitchell, T.E.

1997-01-01

The single-crystal elastic constants of C15 NbCr 2 have been computed by using a first-principles, self-consistent, full-potential total energy method. From these single-crystal elastic constants the isotropic elastic moduli are calculated using the Voigt and Reuss averages. The calculated values are in fair agreement with the experimental values. The implications of the results are discussed with regards to Poisson's ratio and the direction dependence of Young's modulus

Domain wall conductivity in semiconducting hexagonal ferroelectric TbMnO3 thin films

International Nuclear Information System (INIS)

Kim, D J; Gruverman, A; Connell, J G; Seo, S S A

2016-01-01

Although enhanced conductivity of ferroelectric domain boundaries has been found in BiFeO 3 and Pb(Zr,Ti)O 3 films as well as hexagonal rare-earth manganite single crystals, the mechanism of the domain wall conductivity is still under debate. Using conductive atomic force microscopy, we observe enhanced conductance at the electrically-neutral domain walls in semiconducting hexagonal ferroelectric TbMnO 3 thin films where the structure and polarization direction are strongly constrained along the c-axis. This result indicates that domain wall conductivity in ferroelectric rare-earth manganites is not limited to charged domain walls. We show that the observed conductivity in the TbMnO 3 films is governed by a single conduction mechanism, namely, the back-to-back Schottky diodes tuned by the segregation of defects. (paper)

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

Energy Technology Data Exchange (ETDEWEB)

Hueger, E.

2005-08-26

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

Direct observation of the lowest indirect exciton state in the bulk of hexagonal boron nitride

Science.gov (United States)

Schuster, R.; Habenicht, C.; Ahmad, M.; Knupfer, M.; Büchner, B.

2018-01-01

We combine electron energy-loss spectroscopy and first-principles calculations based on density-functional theory (DFT) to identify the lowest indirect exciton state in the in-plane charge response of hexagonal boron nitride (h-BN) single crystals. This remarkably sharp mode forms a narrow pocket with a dispersion bandwidth of ˜100 meV and, as we argue based on a comparison to our DFT calculations, is predominantly polarized along the Γ K direction of the hexagonal Brillouin zone. Our data support the recent report by Cassabois et al. [Nat. Photonics 10, 262 (2016), 10.1038/nphoton.2015.277] who indirectly inferred the existence of this mode from the photoluminescence signal, thereby establishing h-BN as an indirect semiconductor.

Hysteresis and compensation behaviors of mixed spin-2 and spin-1 hexagonal Ising nanowire core–shell structure

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Jabar, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Benyoussef, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Bahmad, L. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco)

2015-09-01

The magnetic behaviors of a mixed spins (2-1) hexagonal Ising nanowire with core–shell structure are investigated by using the Monte Carlo simulations. The thermal magnetizations, the magnetic susceptibilities and the transition temperatures of core–shell are studied for different values of crystal field and exchange interactions. The thermal and magnetic hysteresis cycles are given for different values of the crystal field. - Highlights: • Critical temperature increase when exchange interaction increasing in core-shell. • Hysteresis loop areas decrease at above transition temperature. • Magnetic coercive field decrease when crystal field increasing. • Magnetic coercive field increase when exchange interaction increasing.

The elastic strain energy of crystallographic shear planes in reduced tungsten trioxide

International Nuclear Information System (INIS)

Iguchi, E.; Tilley, R.J.D.

1977-01-01

Calculations of the elastic strain energy due to crystallographic shear (c.s.) planes lying upon 102, 103 and 001 planes in reduced tungsten trioxide crystals have been made. The cases analysed in detail are for both isolated c.s. planes and for pairs of c.s. planes. These results are used to determine the elastic strain energy per unit volume for crystals containing ordered arrays of c.s. planes. It was found that the magnitude of the elastic strain energy was in the sequence 001 < 102 < 103 and that at relatively small inter-c.s. spacings the curves of elastic strain energy against c.s. plane separation take the form of a series of peaks and valleys. These results are compared with experimental observations of c.s. plane spacings in substantially reduced crystals containing quasi-ordered arrays of c.s. planes and with observations of c.s. plane nucleation and growth in both slightly and more appreciably reduced crystals. It was found that the elastic strain energy plays a significant part in controlling the microstructure of c.s. plane arrays in such cases. (author)

The buckling transition of two-dimensional elastic honeycombs: numerical simulation and Landau theory

International Nuclear Information System (INIS)

Jagla, E A

2004-01-01

I study the buckling transition under compression of a two-dimensional, hexagonal, regular elastic honeycomb. Under isotropic compression, the system buckles to a configuration consisting of a unit cell containing four of the original hexagons. This buckling pattern preserves the sixfold rotational symmetry of the original lattice but is chiral, and can be described as a combination of three different elemental distortions in directions rotated by 2π/3 from each other. Non-isotropic compression may induce patterns consisting of a single elemental distortion or a superposition of two of them. The numerical results compare very well with the outcome of a Landau theory of second-order phase transitions

Thermal conductivity of hexagonal Si and hexagonal Si nanowires from first-principles

Science.gov (United States)

Raya-Moreno, Martí; Aramberri, Hugo; Seijas-Bellido, Juan Antonio; Cartoixà, Xavier; Rurali, Riccardo

2017-07-01

We calculate the thermal conductivity, κ, of the recently synthesized hexagonal diamond (lonsdaleite) Si using first-principles calculations and solving the Boltzmann Transport Equation. We find values of κ which are around 40% lower than in the common cubic diamond polytype of Si. The trend is similar for [111] Si nanowires, with reductions of the thermal conductivity that are even larger than in the bulk in some diameter range. The Raman active modes are identified, and the role of mid-frequency optical phonons that arise as a consequence of the reduced symmetry of the hexagonal lattice is discussed. We also show briefly that popular classic potentials used in molecular dynamics might not be suited to describe hexagonal polytypes, discussing the case of the Tersoff potential.

First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities

Energy Technology Data Exchange (ETDEWEB)

Zhukovskii, Yuri F [Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063, Riga (Latvia); Evarestov, Robert A; Bandura, Andrei V; Losev, Maxim V, E-mail: quantzh@latnet.lv [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Ave., 198504, Petrodvorets (Russian Federation)

2011-06-23

The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO{sub 2} NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n{sub 1},n{sub 1})-(n{sub 2},n{sub 2}) or (n{sub 1},0)-(n{sub 2},0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-shell distances within DW NTs corresponding to the minima of calculated total energy, the chiral indices n{sub 1} and n{sub 2} of the constituent single-walled (SW) nanotubes have been successively varied.

The structure and electronic properties of hexagonal Fe{sub 2}Si

Energy Technology Data Exchange (ETDEWEB)

Tang, Chi Pui; Tam, Kuan Vai; Zhang, Xiaoping, E-mail: xpzhang@must.edu.mo [Lunar and Planetary Science Laboratory, Macau University of Science and Technology, Macau (Macao); Xiong, Shi Jie [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Cao, Jie [College of Science, Hohai University, Nanjing 211171 (China)

2016-06-15

On the basis of first principle calculations, we show that a hexagonal structure of Fe{sub 2}Si is a ferromagnetic crystal. The result of the phonon spectra indicates that it is a stable structure. Such material exhibits a spin-polarized and half-metal-like band structure. From the calculations of generalized gradient approximation, metallic and semiconducting behaviors are observed with a direct and nearly 0 eV band gap in various spin channels. The densities of states in the vicinity of the Fermi level is mainly contributed from the d-electrons of Fe. We calculate the reflection spectrum of Fe{sub 2}Si, which has minima at 275 nm and 3300 nm with reflectance of 0.27 and 0.49, respectively. Such results may provide a reference for the search of hexagonal Fe{sub 2}Si in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.

Molecular dynamics simulation on double-elastic deformation of zigzag graphene nanoribbons at low temperature

International Nuclear Information System (INIS)

Sun, Y.J.; Huang, Y.H.; Ma, F.; Ma, D.Y.; Hu, T.W.; Xu, K.W.

2014-01-01

Highlights: • Molecular dynamics simulation was performed to study the deformation behaviors of Zigzag Graphene Nano-Ribbons (ZGNRs). • The “phase transformation” from hexagonal to quasi-rectangular and the subsequent second elastic deformation were observed. • Related thermal effects model was built to predict fracture strain of ZGNRs, and was consistent with simulation results. -- Abstract: Molecular dynamics simulation was performed to study the deformation behaviors of Zigzag Graphene Nano-Ribbons (ZGNRs) 150 Å × 150 Å in size, and double-elastic deformation was observed at temperatures lower than 90 K. Essentially, at such a low temperature, the lattice vibration was significantly weakened and thus the lifetime of C-C bonds was prolonged considerably. Moreover, it was difficult for broken bonds to accumulate and resulted in the destructive fracture of ZGNRs at low temperature. As a result, the “phase transformation” from hexagonal to quasi-rectangular and subsequently the second elastic deformation took place. However, at higher temperatures, says, 300 K, brittle fracture was observed and the fracture strength decreased with temperature, which was consistent with previously reported results. Additionally at higher strain rate, the atoms could not respond to the external loading in time, the fracture strain and fracture strength were enhanced

Crystallization and preliminary X-ray diffraction analysis of West Nile virus

International Nuclear Information System (INIS)

Kaufmann, Bärbel; Plevka, Pavel; Kuhn, Richard J.; Rossmann, Michael G.

2010-01-01

Crystals of infectious West Nile virus were obtained and diffracted at best to about 25 Å resolution. Preliminary analysis of the diffraction pattern suggested tight hexagonal packing of the intact virus. West Nile virus, a human pathogen, is closely related to other medically important flaviviruses of global impact such as dengue virus. The infectious virus was purified from cell culture using polyethylene glycol (PEG) precipitation and density-gradient centrifugation. Thin amorphously shaped crystals of the lipid-enveloped virus were grown in quartz capillaries equilibrated by vapor diffusion. Crystal diffraction extended at best to a resolution of about 25 Å using synchrotron radiation. A preliminary analysis of the diffraction images indicated that the crystals had unit-cell parameters a ≃ b ≃ 480 Å, γ = 120°, suggesting a tight hexagonal packing of one virus particle per unit cell

High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions.

Science.gov (United States)

Zhao, Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

2011-11-16

The structural evolution of orthorhombic CaTiO3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors--the elastic properties, the crystal orientation and the pressure medium--have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO3, the other two factors become relatively insignificant.

High-pressure crystal structure of elastically isotropic CaTiO3 perovskite under hydrostatic and non-hydrostatic conditions

International Nuclear Information System (INIS)

Zhao Jing; Ross, Nancy L; Wang, Di; Angel, Ross J

2011-01-01

The structural evolution of orthorhombic CaTiO 3 perovskite has been studied using high-pressure single-crystal x-ray diffraction under hydrostatic conditions up to 8.1 GPa and under a non-hydrostatic stress field formed in a diamond anvil cell (DAC) up to 4.7 GPa. Under hydrostatic conditions, the TiO 6 octahedra become more tilted and distorted with increasing pressure, similar to other 2:4 perovskites. Under non-hydrostatic conditions, the experiments do not show any apparent difference in the internal structural variation from hydrostatic conditions and no additional tilts and distortions in the TiO 6 octahedra are observed, even though the lattice itself becomes distorted due to the non-hydrostatic stress. The similarity between the hydrostatic and non-hydrostatic cases can be ascribed to the fact that CaTiO 3 perovskite is nearly elastically isotropic and, as a consequence, its deviatoric unit-cell volume strain produced by the non-hydrostatic stress is very small; in other words, the additional octahedral tilts relevant to the extra unit-cell volume associated with the deviatoric unit-cell volume strain may be totally neglected. This study further addresses the role that three factors-the elastic properties, the crystal orientation and the pressure medium-have on the structural evolution of an orthorhombic perovskite loaded in a DAC under non-hydrostatic conditions. The influence of these factors can be clearly visualized by plotting the three-dimensional distribution of the deviatoric unit-cell volume strain in relation to the cylindrical axis of the DAC and indicates that, if the elasticity of a perovskite is nearly isotropic as it is for CaTiO 3 , the other two factors become relatively insignificant. (paper)

Experimental determination of third-order elastic constants of diamond.

Science.gov (United States)

Lang, J M; Gupta, Y M

2011-03-25

To determine the nonlinear elastic response of diamond, single crystals were shock compressed along the [100], [110], and [111] orientations to 120 GPa peak elastic stresses. Particle velocity histories and elastic wave velocities were measured by using laser interferometry. The measured elastic wave profiles were used, in combination with published acoustic measurements, to determine the complete set of third-order elastic constants. These constants represent the first experimental determination, and several differ significantly from those calculated by using theoretical models.

The effect of athermal and isothermal omega phase particles on elasticity of beta-Ti single crystals

Czech Academy of Sciences Publication Activity Database

Nejezchlebová, J.; Janovská, Michaela; Seiner, Hanuš; Sedlák, Petr; Landa, Michal; Šmilauerová, J.; Stráský, J.; Harcuba, P.; Janeček, M.

2016-01-01

Roč. 110, May (2016), s. 185-191 ISSN 1359-6454 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 Keywords : titanium alloys * omega phase * elastic constants * single crystals * resonant ultrasound spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 5.301, year: 2016 http://ac.els-cdn.com/S1359645416301860/1-s2.0-S1359645416301860-main.pdf?_tid=dca8c8e6-017d-11e6-8121-00000aab0f27&acdnat=1460555256_4439abe9d4826c07f29d02804351d7be

Study of the evolution of the boundary of the elastic field with strain hardening, and elastic-plastic behaviour relationships of cubic metals

International Nuclear Information System (INIS)

Bui, Huy Duong

1969-01-01

In this research thesis on metal strain hardening, the author first discusses the issue of passing from microscopic values to corresponding macroscopic values. If there is generally a correspondence between them, it is not the case for plastic strain. Thus, the author studies the general properties of the boundary of the macroscopic plastic field with respect to single-crystal elastic boundaries. In the second part, the author reports an experimental study of the evolution of the elastic field boundary. In the third part, he develops elastic-plastic behaviour laws for an aggregate of cubic crystals. The objectives are to report experimental results in a more satisfying way than previous studies, and to obtain acceptable physical laws while keeping some properties of conventional laws in order to ensure the solution uniqueness, and to establish minimum principles similar to those of Nodge-Prager and of Greenberg. In order to do so, he introduces a new hypothesis: there is a statistic scattering in initial thresholds of crystals

First-principles elasticity of monocarboaluminate hydrates

KAUST Repository

Moon, J.; Yoon, S.; Wentzcovitch, R. M.; Monteiro, P. J. M.

2014-01-01

The elasticity of monocarboaluminate hydrates, 3CaO·Al2O3·CaCO3·xH2O (x = 11 or 8), has been investigated by first-principles calculations. Previous experimental study revealed that the fully hydrated monocarboaluminate (x = 11) exhibits exceptionally low compressibility compared to other reported calcium aluminate hydrates. This stiff hydration product can contribute to the strength of concrete made with Portland cements containing calcium carbonates. In this study, full elastic tensors and mechanical properties of the crystal structures with different water contents (x = 11 or 8) are computed by first-principles methods based on density functional theory. The results indicate that the compressibility of monocarboaluminate is highly dependent on the water content in the interlayer region. The structure also becomes more isotropic with the addition of water molecules in this region. Since the monocarboaluminate is a key hydration product of limestone added cement, elasticity of the crystal is important to understand its mechanical impact on concrete. Besides, it is put forth that this theoretical calculation will be useful in predicting the elastic properties of other complex cementitous materials and the influence of ion exchange on compressibility.

First-principles elasticity of monocarboaluminate hydrates

KAUST Repository

Moon, J.

2014-07-01

The elasticity of monocarboaluminate hydrates, 3CaO·Al2O3·CaCO3·xH2O (x = 11 or 8), has been investigated by first-principles calculations. Previous experimental study revealed that the fully hydrated monocarboaluminate (x = 11) exhibits exceptionally low compressibility compared to other reported calcium aluminate hydrates. This stiff hydration product can contribute to the strength of concrete made with Portland cements containing calcium carbonates. In this study, full elastic tensors and mechanical properties of the crystal structures with different water contents (x = 11 or 8) are computed by first-principles methods based on density functional theory. The results indicate that the compressibility of monocarboaluminate is highly dependent on the water content in the interlayer region. The structure also becomes more isotropic with the addition of water molecules in this region. Since the monocarboaluminate is a key hydration product of limestone added cement, elasticity of the crystal is important to understand its mechanical impact on concrete. Besides, it is put forth that this theoretical calculation will be useful in predicting the elastic properties of other complex cementitous materials and the influence of ion exchange on compressibility.

Young-Laplace equation for liquid crystal interfaces

Science.gov (United States)

Rey, Alejandro D.

2000-12-01

This letter uses the classical theories of liquid crystal physics to derive the Young-Laplace equation of capillary hydrostatics for interfaces between viscous isotropic (I) fluids and nematic liquid crystals (NLC's), and establishes the existence of four energy contributions to pressure jumps across these unusual anisotropic interfaces. It is shown that in addition to the usual curvature contribution, bulk and surface gradient elasticity, elastic stress, and anchoring energy contribute to pressure differentials across the interface. The magnitude of the effect is proportional to the elastic moduli of the NLC, and to the bulk and surface orientation gradients that may be present in the nematic phase. In contrast to the planar interface between isotropic fluids, flat liquid crystal interfaces support pressure jumps if elastic stresses, bulk and surface gradient energy, and/or anchoring energies are finite.

Threefold rotational symmetry in hexagonally shaped core-shell (In,Ga)As/GaAs nanowires revealed by coherent X-ray diffraction imaging.

Science.gov (United States)

Davtyan, Arman; Krause, Thilo; Kriegner, Dominik; Al-Hassan, Ali; Bahrami, Danial; Mostafavi Kashani, Seyed Mohammad; Lewis, Ryan B; Küpers, Hanno; Tahraoui, Abbes; Geelhaar, Lutz; Hanke, Michael; Leake, Steven John; Loffeld, Otmar; Pietsch, Ullrich

2017-06-01

Coherent X-ray diffraction imaging at symmetric hhh Bragg reflections was used to resolve the structure of GaAs/In 0.15 Ga 0.85 As/GaAs core-shell-shell nanowires grown on a silicon (111) substrate. Diffraction amplitudes in the vicinity of GaAs 111 and GaAs 333 reflections were used to reconstruct the lost phase information. It is demonstrated that the structure of the core-shell-shell nanowire can be identified by means of phase contrast. Interestingly, it is found that both scattered intensity in the (111) plane and the reconstructed scattering phase show an additional threefold symmetry superimposed with the shape function of the investigated hexagonal nanowires. In order to find the origin of this threefold symmetry, elasticity calculations were performed using the finite element method and subsequent kinematic diffraction simulations. These suggest that a non-hexagonal (In,Ga)As shell covering the hexagonal GaAs core might be responsible for the observation.

Optimization of light collection from crystal scintillators for cryogenic experiments

International Nuclear Information System (INIS)

Mokina, V.M.; Danevich, F.A.; Kobychev, V.V.; Kraus, H.; Mikhailik, V.B.; Nagornaya, L.L.

2012-01-01

Cryogenic scintillation bolometers are a promising technique to search for dark matter and neutrinoless double decay. Improvement of light collection and energy resolution are important requirements in such experiments. Energy resolutions and relative pulse amplitudes of scintillation detectors using ZnWO 4 scintillation crystals of different shapes (cylinder 20x20 mm and hexagonal prism with diagonal 20 mm and height 20 mm), reflector materials and shapes, optical contact and surface properties (polished and diffused) were measured. The crystal scintillator of hexagonal shape shows the better energy resolution and pulse amplitude. The best energy resolution (FWHM = 9.3 % for 662 keV γ quanta of 137 Cs) was obtained with a hexagonal scintillator with all surfaces diffuse, in optical contact with a PMT and surrounded by a reflector (3M) of size 26x25 mm. In the geometry w ithout optical contact r epresenting the conditions of light collection for a cryogenic scintillating bolometer the best energy resolution and relative pulse amplitude was obtained for a hexagonal shape scintillator with diffuse side and polished face surfaces, surrounded by a reflector with a gap between the scintillator and the reflector

Surface Brillouin scattering measurement of the elastic constants of single crystal InAs0.91Sb0.09

International Nuclear Information System (INIS)

Kotane, L M; Comins, J D; Every, A G; Botha, J R

2011-01-01

Surface Brillouin scattering of light has been used to measure the angular dependence of the Rayleigh surface acoustic wave (SAW), pseudo surface acoustic wave (PSAW) and longitudinal lateral wave (LLW) speeds in a (100)-oriented single crystal of the ternary semiconductor alloy InAs 0.91 Sb 0.09 . The wave speed measurements have been used to determine the room temperature values of the elastic constants C 11 , C 12 and C 44 of the alloy. A simple and robust fitting procedure has been implemented for recovering the elastic constants, in which the merit function is constructed from explicit secular functions that determine the surface and lateral wave speeds in the [001] and [011] crystallographic directions. In the fitting, relatively larger weighting factors have been assigned to the SAW and PSAW data because of the greater precision with which the surface modes can be measured as compared with the lateral wave.

Tuning crystal field symmetry of hexagonal NaY0.92Yb0.05Er0.03F4 by Ti4+ codoping for high-performance upconversion

International Nuclear Information System (INIS)

Yu, Han; Huang, Qingming; Ma, En; Zhang, Xinqi; Yu, Jianchang

2014-01-01

Highlights: • Upconversion emission of Er 3+ was obviously enhanced by Ti 4+ codoped in NaYF 4 . • The upconversion luminescence lifetime was also obviously prolonged. • Na + could be induced to occupy Y 3+ sites if Ti 4+ was codoped with appropriate concentration. • The crystal field asymmetry was enhanced for better upconversion performance. • Crystal growth was prevented and small-sized NaYF 4 were obtained. - Abstract: 378 nm, 408 nm and 521 nm upconversion emissions of Er 3+ ions were obviously enhanced by Ti 4+ codoped with Yb 3+ /Er 3+ in hexagonal NaYF 4 , and the corresponding upconversion luminescence lifetimes were also prolonged, especially for 378 nm and 408 nm emissions. X-ray powder diffraction, field emission scanning electron microscope, transmission electron microscope, X-ray photoelectron spectroscopy and upconversion emission spectra were employed to explore the relationships of the structure and properties. From these characterizations we made a novel discovery that Na + could be induced to occupy Y 3+ sites for establishing valence balance of the system if Ti 4+ ions were codoped with appropriate concentration. As a result the crystal field asymmetry of NaY 0.92 Yb 0.05 Er 0.03 F 4 was enhanced and then its upconversion properties were improved because the hypersensitive electron transition of Yb 3+ /Er 3+ ions was promoted greatly. At the same time, the crystal sizes of the codoped NaYF 4 became smaller because the crystal growth was prevented by more negative charges gathering at the crystal surface. This study provides an exploration of the relationship among impurity doping, structural changes and upconversion performance, which may be useful for design and synthesis of high-performance upconversion codoping materials

Elastic constants of a Laves phase compound: C15 NbCr{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Ormeci, A. [Koc Univ., Istanbul (Turkey)]|[Los Alamos National Lab., NM (United States); Chu, F.; Wills, J.M.; Chen, S.P.; Albers, R.C.; Thoma, D.J.; Mitchell, T.E. [Los Alamos National Lab., NM (United States)

1997-04-01

The single-crystal elastic constants of C15 NbCr{sub 2} have been computed by using a first-principles, self-consistent, full-potential total energy method. From these single-crystal elastic constants the isotropic elastic moduli are calculated using the Voigt and Reuss averages. The calculated values are in fair agreement with the experimental values. The implications of the results are discussed with regards to Poisson`s ratio and the direction dependence of Young`s modulus.

Elastic and viscoplastic properties

International Nuclear Information System (INIS)

Lebensohn, R.A.

2015-01-01

In this chapter, we review crystal elasticity and plasticity-based self-consistent theories and apply them to the determination of the effective response of polycrystalline aggregates. These mean-field formulations, which enable the prediction of the mechanical behaviour of polycrystalline aggregates based on the heterogeneous and/or directional properties of their constituent single crystal grains and phases, are ideal tools to establish relationships between microstructure and properties of these materials, ubiquitous among fuels and structural materials for nuclear systems. (author)

Computational strain gradient crystal plasticity

DEFF Research Database (Denmark)

Niordson, Christian Frithiof; Kysar, Jeffrey W.

2014-01-01

A numerical method for viscous strain gradient crystal plasticity theory is presented, which incorporates both energetic and dissipative gradient effects. The underlying minimum principles are discussed as well as convergence properties of the proposed finite element procedure. Three problems...... of plane crystal plasticity are studied: pure shear of a single crystal between rigid platens as well as plastic deformation around cylindrical voids in hexagonal close packed and face centered cubic crystals. Effective in-plane constitutive slip parameters for plane strain deformation of specifically...... oriented face centered cubic crystals are developed in terms of the crystallographic slip parameters. The effect on geometrically necessary dislocation structures introduced by plastic deformation is investigated as a function of the ratio of void radius to plasticity length scale....

Hexagon solar power panel

Science.gov (United States)

Rubin, I. (Inventor)

1978-01-01

A solar energy panel support is described upon which silicon cells are arrayed. The cells are wafer thin and of two geometrical types, both of the same area and electrical rating, namely hexagon cells and hourglass cells. The hourglass cells are composites of half hexagons. A near perfect nesting relationship of the cells achieves a high density packing whereby optimum energy production per panel area is achieved.

Structure, elastic properties and phase stability of Cr1-xAlxN

International Nuclear Information System (INIS)

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

2008-01-01

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

A BaF2 crystal array for high energy -ray measurements

Indian Academy of Sciences (India)

A very well-known such array is called two-arm-photon- spectrometer (TAPS) [1]. It consists of large (25 cm long) hexagonal BaF¾ crystals ar- ranged in packs of 64 crystals. ... light which may not reach the photomultiplier tube. A sketch of the ...

Growth of InAs Wurtzite Nanocrosses from Hexagonal and Cubic Basis

DEFF Research Database (Denmark)

Krizek, Filip; Kanne, Thomas; Razmadze, Davydas

2017-01-01

. Two methods use conventional wurtzite nanowire arrays as a 6-fold hexagonal basis for growing single crystal wurtzite nanocrosses. A third method uses the 2-fold cubic symmetry of (100) substrates to form well-defined coherent inclusions of zinc blende in the center of the nanocrosses. We show......Epitaxially connected nanowires allow for the design of electron transport experiments and applications beyond the standard two terminal device geometries. In this Letter, we present growth methods of three distinct types of wurtzite structured InAs nanocrosses via the vapor-liquid-solid mechanism...

Elastic constants and internal friction of fiber-reinforced composites

International Nuclear Information System (INIS)

Ledbetter, H.M.

1982-01-01

We review recent experimental studies at NBS on the anisotropic elastic constants and internal friction of fiber-reinforced composites. Materials that were studied include: boron-aluminum, boron-epoxy, graphite-epoxy, glass-epoxy, and aramid-epoxy. In all cases, elastic-constant direction dependence could be described by relationships developed for single crystals of homogeneous materials. Elastic stiffness and internal friction were found to vary inversely

Elastic flux creep in the mixed state of superconducting L2-xCexCuO4 single crystals

International Nuclear Information System (INIS)

Crusellas, M.A.; Fabrega, L.; Fontcuberta, J.; Martinez, B.; Obradors, X.; Pinol, S.

1994-01-01

We have performed measurements of the I-V characteristics and magnetic relaxation on L 2-x Ce x CuO 4 (L = Pr, Sm) superconducting single crystals (H//c), well below the critical temperature (T c ∼ 20 K). From both sets of data we have determined the current dependence of the effective flux creep energy barriers. An U(J) ∼-1nJ has been clearly identified in a region of the (H,T) plane. The relevance of the elastic properties of the vortex system on the flux creep energies is discussed. (orig.)

Strain fluctuations and elastic constants

Energy Technology Data Exchange (ETDEWEB)

Parrinello, M.; Rahman, A.

1982-03-01

It is shown that the elastic strain fluctuations are a direct measure of elastic compliances in a general anisotropic medium; depending on the ensemble in which the fluctuation is measured either the isothermal or the adiabatic compliances are obtained. These fluctuations can now be calculated in a constant enthalpy and pressure, and hence, constant entropy, ensemble due to recent develpments in the molecular dynamics techniques. A calculation for a Ni single crystal under uniform uniaxial 100 tensile or compressive load is presented as an illustration of the relationships derived between various strain fluctuations and the elastic modulii. The Born stability criteria and the behavior of strain fluctuations are shown to be related.

On elastic moduli and elastic anisotropy in polycrystalline martensitic NiTi

International Nuclear Information System (INIS)

Qiu, S.; Clausen, B.; Padula, S.A.; Noebe, R.D.; Vaidyanathan, R.

2011-01-01

A combined experimental and computational effort was undertaken to provide insight into the elastic response of B19' martensitic NiTi variants as they exist in bulk, polycrystalline aggregate form during monotonic tensile and compressive loading. The experimental effort centered on using in situ neutron diffraction during loading to measure elastic moduli in several directions along with an average Young's modulus and a Poisson's ratio. The measurements were compared with predictions from a 30,000 variant, self-consistent polycrystalline deformation model that accounted for the elastic intergranular constraint, and also with predictions of single crystal behavior from previously published ab initio studies. Variant conversion and detwinning processes that influenced the intergranular constraint occurred even at stresses where the macroscopic stress-strain response appeared linear. Direct evidence of these processes was revealed in changes in texture, which were captured in inverse pole figures constructed from the neutron diffraction measurements.

Elliptical As2Se3 filled core ultra-high-nonlinearity and polarization-maintaining photonic crystal fiber with double hexagonal lattice cladding

Science.gov (United States)

Li, Feng; He, Menghui; Zhang, Xuedian; Chang, Min; Wu, Zhizheng; Liu, Zheng; Chen, Hua

2018-05-01

A high birefringence and ultra-high nonlinearity photonic crystal fiber (PCF) is proposed, which is composed of an elliptical As2Se3-doped core and an inner cladding with hexagonal lattice. Optical properties of the PCF are simulated by the full-vector finite element method. The simulation results show that the high birefringence of ∼0.33, ultra-high-nonlinearity coefficient of 300757 W-1km-1 and the low confinement loss can be achieved in the proposed PCF simultaneously at the wavelength of 1.55 μm. Furthermore, by comparison with the other two materials (80PbO•20Ga2O3, As2S3) filled in the core, the As2Se3-doped PCF is found to have the highest birefringence and nonlinearity due to its higher refractive index and nonlinear refractive index. The flattened dispersion feature, as well as the low confinement loss of the proposed PCF structure make it suitable as a wide range of applications, such as the coherent optical communications, polarization-maintaining and nonlinear optics, etc.

Extremal Overall Elastic Response of Polycrystalline Materials

DEFF Research Database (Denmark)

Bendsøe, Martin P; Lipton, Robert

1996-01-01

Polycrystalline materials comprised of grains obtained froma single anisotropic material are considered in the frameworkof linear elasticity. No assumptions on the symmetry of thepolycrystal are made. We subject the material to independentexternal strain and stress fields with prescribed mean...... values.We show that the extremal overall elastic response is alwaysachieved by a configuration consisting of a single properlyoriented crystal. This result is compared to results for isotropicpolycrystals....

Crystal structure and magnetism of UOsAl

Energy Technology Data Exchange (ETDEWEB)

Andreev, A.V., E-mail: andreev@fzu.cz [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Daniš, S. [Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 121 16 Prague (Czech Republic); Šebek, J.; Henriques, M.S.; Vejpravová, J. [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Gorbunov, D.I. [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Dresden High Magnetic Field Laboratory (HLD-EMFL), Helmholtz-Zentrum, Dresden-Rossendorf, D-01314 Dresden (Germany); Havela, L. [Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 121 16 Prague (Czech Republic)

2017-04-15

Crystal structure, magnetization, and specific heat were studied on single crystal of uranium intermetallic compound UOsAl. It is a hexagonal Laves phase of MgZn{sub 2} type, space group P6{sub 3}/mmc, with lattice parameters a=536.4 pm, c=845.3 pm. Shortest inter-uranium distance 313 pm (along the c-axis) is considerably smaller than the Hill limit (340 pm). The compound is a weakly temperature-dependent paramagnet with magnetic susceptibility of ≈1.5*10{sup −8} m{sup 3} mol{sup −1} (at T=2 K), which is slightly higher with magnetic field along the a-axis compared to the c-axis. The Sommerfeld coefficient of electronic specific heat has moderate value of γ=36 mJ mol{sup −1} K{sup −2}. - Highlights: • Crystal structure and magnetic properties were studied on single crystal of UOsAl with hexagonal structure of MgZn{sub 2} type. • Shortest inter-uranium distance 313 pm (along the c-axis) is considerably smaller than the Hill limit (340 pm). • UOsAl has paramagnetic ground state as the compounds with T=Fe and Ru, i.e. 3d and 4d analogues of Os.

Fabrication of non-hexagonal close packed colloidal array on a substrate by transfer

Science.gov (United States)

Banik, Meneka; Mukherjee, Rabibrata

Self-organized colloidal arrays find application in fabrication of solar cells with advanced light management strategies. We report a simple spincoating based approach for fabricating two dimensional colloidal crystals with hexagonal and non-hexagonal close packed assembly on flat and nanopatterned substrates. The non-HCP arrays were fabricated by spin coating the particles onto soft lithographically fabricated substrates. The substrate patterns impose directionality to the particles by confining them within the grooves. We have developed a technique by which the HCP and non-HCP arrays can be transferred to any surface. For this purpose the colloidal arrays were fabricated on a UV degradable PMMA layer, resulting in transfer of the particles on UV exposure. This allows the colloidal structures to be transported across substrates irrespective of their surface energy, wettability or morphology. Since the particles are transferred without exposing it to any kind of chemical or thermal environment, it can be utilized for placing particles on top of thin film solar cells for improving their absorption efficiency.

Chemical synthesis of hexagonal indium nitride nanocrystallines at low temperature

Science.gov (United States)

Wang, Liangbiao; Shen, Qianli; Zhao, Dejian; Lu, Juanjuan; Liu, Weiqiao; Zhang, Junhao; Bao, Keyan; Zhou, Quanfa

2017-08-01

In this study, hexagonal indium nitride nanocystallines with high crystallinity have been prepared by the reaction of InCl3·4H2O, sulfur and NaNH2 in an autoclave at 160 °C. The crystal structures and morphologies of the obtained InN sample are characterized by X-ray diffraction and scanning electron microscope. As InCl3·4H2O is substituted by In(NO3)3·4.5H2O, InN nanocrystallines could also be obtained by using the similar method. The photoluminescence spectrum shows that the InN emits a broad peak positioned at 2.3 eV.

On elastic moduli and elastic anisotropy in polycrystalline martensitic NiTi

Energy Technology Data Exchange (ETDEWEB)

Qiu, S. [Advanced Materials Processing and Analysis Center (AMPAC), Mechanical, Materials and Aerospace Engineering Department, University of Central Florida, Orlando, FL 32816 (United States); Clausen, B. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Padula, S.A.; Noebe, R.D. [NASA Glenn Research Center, Cleveland, OH 44135 (United States); Vaidyanathan, R., E-mail: raj@mail.ucf.edu [Advanced Materials Processing and Analysis Center (AMPAC), Mechanical, Materials and Aerospace Engineering Department, University of Central Florida, Orlando, FL 32816 (United States)

2011-08-15

A combined experimental and computational effort was undertaken to provide insight into the elastic response of B19' martensitic NiTi variants as they exist in bulk, polycrystalline aggregate form during monotonic tensile and compressive loading. The experimental effort centered on using in situ neutron diffraction during loading to measure elastic moduli in several directions along with an average Young's modulus and a Poisson's ratio. The measurements were compared with predictions from a 30,000 variant, self-consistent polycrystalline deformation model that accounted for the elastic intergranular constraint, and also with predictions of single crystal behavior from previously published ab initio studies. Variant conversion and detwinning processes that influenced the intergranular constraint occurred even at stresses where the macroscopic stress-strain response appeared linear. Direct evidence of these processes was revealed in changes in texture, which were captured in inverse pole figures constructed from the neutron diffraction measurements.

Electrodeposited Silver Nanoparticles Patterned Hexagonally for SERS

International Nuclear Information System (INIS)

Gu, Geun Hoi; Lee, Sue Yeone; Suh, Jung Sang

2010-01-01

We have fabricated hexagonally patterned silver nanoparticles for surface-enhanced Raman scattering (SERS) by electrodepositing silver on the surface of an aluminum plate prepared by completely removing the oxide from anodic aluminum oxide (AAO) templates. Even after completely removing the oxide, well-ordered hexagonal patterns, similar to the shape of graphene, remained on the surface of the aluminum plate. The borders of the hexagonal pattern protruded up to form sorts of nano-mountains at both the sides and apexes of the hexagon, with the apexes protruding even more significantly than the sides. The aluminum plate prepared by completely removing the oxide has been used in the preparation of SERS substrates by sputter-coating of gold or silver on it. Instead of sputter-coating, here we have electro-deposited silver on the aluminum plate. When silver was electro-deposited on the plate, silver nanoparticles were made along the hexagonal margins.

Synthesis of hexagonal boron nitride with the presence of representative metals

Energy Technology Data Exchange (ETDEWEB)

Budak, Erhan, E-mail: erhan@ibu.edu.t [Department of Chemistry, Faculty of Art and Science, Abant Izzet Baysal University, Bolu 14280 (Turkey); Bozkurt, Cetin [Department of Chemistry, Faculty of Art and Science, Abant Izzet Baysal University, Bolu 14280 (Turkey)

2010-11-15

Hexagonal boron nitride (h-BN) samples were prepared using the modified O'Connor method with KNO{sub 3} and Ca(NO{sub 3}){sub 2} at different temperatures (1050, 1250, and 1450 deg. C). The samples were characterized by FTIR, XRD, and SEM techniques. Usage of representative metals exhibited a positive effect on the crystallization of h-BN and they caused the formation of nano-scale products at relatively low temperature. XRD results indicated that there was an increase in interlayer spacing due to the d-{pi} interaction. The calculated lattice constants were very close to the reported value for h-BN.

A tri-continuous mesoporous material with a silica pore wall following a hexagonal minimal surface

KAUST Repository

Han, Yu

2009-04-06

Ordered porous materials with unique pore structures and pore sizes in the mesoporous range (2-50nm) have many applications in catalysis, separation and drug delivery. Extensive research has resulted in mesoporous materials with one-dimensional, cage-like and bi-continuous pore structures. Three families of bi-continuous mesoporous materials have been made, with two interwoven but unconnected channels, corresponding to the liquid crystal phases used as templates. Here we report a three-dimensional hexagonal mesoporous silica, IBN-9, with a tri-continuous pore structure that is synthesized using a specially designed cationic surfactant template. IBN-9 consists of three identical continuous interpenetrating channels, which are separated by a silica wall that follows a hexagonal minimal surface. Such a tri-continuous mesostructure was predicted mathematically, but until now has not been observed in real materials. © 2009 Macmillan Publishers Limited. All rights reserved.

A tri-continuous mesoporous material with a silica pore wall following a hexagonal minimal surface

KAUST Repository

Han, Yu; Zhang, Daliang; Chng, Leng Leng; Sun, Junliang; Zhao, L. J.; Zou, Xiaodong; Ying, Jackie

2009-01-01

Ordered porous materials with unique pore structures and pore sizes in the mesoporous range (2-50nm) have many applications in catalysis, separation and drug delivery. Extensive research has resulted in mesoporous materials with one-dimensional, cage-like and bi-continuous pore structures. Three families of bi-continuous mesoporous materials have been made, with two interwoven but unconnected channels, corresponding to the liquid crystal phases used as templates. Here we report a three-dimensional hexagonal mesoporous silica, IBN-9, with a tri-continuous pore structure that is synthesized using a specially designed cationic surfactant template. IBN-9 consists of three identical continuous interpenetrating channels, which are separated by a silica wall that follows a hexagonal minimal surface. Such a tri-continuous mesostructure was predicted mathematically, but until now has not been observed in real materials. © 2009 Macmillan Publishers Limited. All rights reserved.

Cultivation and characterization of GaInSe2 crystals

International Nuclear Information System (INIS)

Panakhov, T.M.; Kafarova, D.M.

2013-01-01

This work is the first systematic study devoted to the growth of GaInSe 2 crystals and their characterization by experimental methods such as X-ray diffraction, electron microscopy transmission with high resolution, sample electron diffraction. By the method of photoelectron roentgen spectroscopy it was studied the chemical structure of the GaInSe 2 crystals and the microprobe analysis indicated that the individual crystals have an excess of gallium. GaInSe 2 crystals were grown by the Bridgman method. Samples were prepared as single crystals by the Bridgman method. Studies showed that the GaInSe 2 crystals are hexagonal ones

In situ hydrothermal crystallization of hexagonal hydroxyapatite tubes from yttrium ion-doped hydroxyapatite by the Kirkendall effect.

Science.gov (United States)

Li, Chengfeng; Ge, Xiaolu; Li, Guochang; Lu, Hao; Ding, Rui

2014-12-01

An in situ hydrothermal crystallization method with presence of glutamic acid, urea and yttrium ions was employed to fabricate hexagonal hydroxyapatite (HAp, Ca5(PO4)3(OH)) tubes with length of 200 nm-1 μm. Firstly, yttrium ion-doped HAp (Y-HAp, Ca(5-x)Y(x)(PO4)3(OH)) was synthesized after hydrolysis of urea and HPO4(2-) ions at 100°C with a dwell time of 24h. The shift of X-ray diffraction peaks of HAp to high angle was caused the substitution of Ca(2+) ions by small-sized Y(3+) ions. At 160°C, further hydrolysis reactions of urea and HPO4(2-) ions resulted in the generation of ample OH(-) and PO4(3-) ions, which provided a high chemical potential for the dissolution of Y-HAp and recrystallization of HAp and YPO4. Finally, HAp tubes were formed in situ on Y-HAp according to the Kirkendall effect as a result of the difference of diffusion rate of cations (Ca(2+) ions, outward and slow) and anions (OH(-) and PO4(3-) ions, inward and fast). The formation process of HAp tube was simulated by the encapsulation of fluorescein molecules in precipitates. Photoluminescence properties were enhanced for HAp tubes with thick and dense walls. This novel tubular material could find wide applications as carriers of drugs, dyes and catalysts. Copyright © 2014 Elsevier B.V. All rights reserved.

Zirconium elasticity modules

International Nuclear Information System (INIS)

Vavra, G.

1978-01-01

Considered are the limit and the intermediate values of the Young modulus E, modulus of shear G and of linear modulus of compression K obtainable at various temperatures (4.2 to 1133 K) for single crystals of α-zirconium. Determined and presented are the corrected isotropic elasticity characteristics of E, G, K over the above range of temperatures of textured and non-textured α-Zr

Experimental and theoretical study of CO adsorption on the surface of single phase hexagonally plate ZnO

Energy Technology Data Exchange (ETDEWEB)

Akbari, Amin; Firooz, Azam Anaraki [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Beheshtian, Javad, E-mail: j.beheshtian@srttu.edu [Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, PO Box 16785-163, Tehran (Iran, Islamic Republic of); Khodadadi, Abbas Ali [Oil and Gas Processing Center of Excellence, School of Chemical Engineering, University of Tehran, 11155-4563 Tehran (Iran, Islamic Republic of)

2014-10-01

Highlights: • Hexagonally plate ZnO microstructure was synthesized by a simple hydrothermal method. • HRTEM images indicated a single crystal with a [0 0 1] direction growth. • DFT calculations were performed to reveal structure and electronic properties of ZnO. • The CO sensor response was close to obtained theoretical results. - Abstract: A simple low temperature hydrothermal method has been investigated for synthesis of single phase hexagonally plate ZnO microstructure. The synthesized ZnO was characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) photoluminescence spectrum (PL) and ultraviolet and visible absorption spectroscopy (UV–vis) to investigate the surface morphology, crystallographic phase, optical properties and used as a sensor for detection of CO gas molecules. It was observed that the ZnO microstructures were uniform size, single phase and symmetrical, with a hexagonal shape and height of ∼250 nm. The optical band gap value of this sample was calculated to be about 3.22 eV, which show a red shift with theoretical method. High-resolution TEM images indicate that all the microstructures are single crystals with a [0 0 1] direction growth. We studied the gas response of this sample to 500 ppm CO over a temperature range of 200–400 °C and compared with theoretical results. Density functional theory (DFT) calculations were employed to investigate the structure and electronic properties of ZnO with simulating the adsorption process of CO gas on the ZnO (1 0 1) surface. The theoretical results were in good agreement with experimental results.

Numerical simulation of terahertz-wave propagation in photonic crystal waveguide based on sapphire shaped crystal

International Nuclear Information System (INIS)

Zaytsev, Kirill I; Katyba, Gleb M; Mukhina, Elena E; Kudrin, Konstantin G; Karasik, Valeriy E; Yurchenko, Stanislav O; Kurlov, Vladimir N; Shikunova, Irina A; Reshetov, Igor V

2016-01-01

Terahertz (THz) waveguiding in sapphire shaped single crystal has been studied using the numerical simulations. The numerical finite-difference analysis has been implemented to characterize the dispersion and loss in the photonic crystalline waveguide containing hollow cylindrical channels, which form the hexagonal lattice. Observed results demonstrate the ability to guide the THz-waves in multi-mode regime in wide frequency range with the minimal power extinction coefficient of 0.02 dB/cm at 1.45 THz. This shows the prospectives of the shaped crystals for highly-efficient THz waveguiding. (paper)

Elastic (stress-strain) halo associated with ion-induced nano-tracks in lithium niobate: role of crystal anisotropy

International Nuclear Information System (INIS)

Rivera, A; Garcia, G; Olivares, J; Crespillo, M L; Agulló-López, F

2011-01-01

The elastic strain/stress fields (halo) around a compressed amorphous nano-track (core) caused by a single high-energy ion impact on LiNbO 3 are calculated. A method is developed to approximately account for the effects of crystal anisotropy of LiNbO 3 (symmetry 3m) on the stress fields for tracks oriented along the crystal axes (X, Y or Z). It only considers the zero-order (axial) harmonic contribution to the displacement field in the perpendicular plane and uses effective Poisson moduli for each particular orientation. The anisotropy is relatively small; however, it accounts for some differential features obtained for irradiations along the crystallographic axes X, Y and Z. In particular, the irradiation-induced disorder (including halo) and the associated surface swelling appear to be higher for irradiations along the X- or Y-axis in comparison with those along the Z-axis. Other irradiation effects can be explained by the model, e.g. fracture patterns or the morphology of pores after chemical etching of tracks. Moreover, it offers interesting predictions on the effect of irradiation on lattice parameters.

Common misconceptions about the dynamical theory of crystal lattices: Cauchy relations, lattice potentials and infinite crystals

International Nuclear Information System (INIS)

Elcoro, Luis; Etxebarria, Jesus

2011-01-01

The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used solid-state textbooks. Frequently, pair interaction is even considered to be the most general situation. In addition, it is shown that the demand of rotational invariance in an infinite crystal leads to inconsistencies in the symmetry of the elastic tensor. However, for finite crystals, no problems arise, and the Huang conditions are deduced using exclusively a microscopic approach for the elasticity theory, without making any reference to macroscopic parameters. This work may be useful in both undergraduate and graduate level courses to point out the crudeness of the pair-potential interaction and to explore the limits of the infinite-crystal approximation.

Stress-Induced Cubic-to-Hexagonal Phase Transformation in Perovskite Nanothin Films.

Science.gov (United States)

Cao, Shi-Gu; Li, Yunsong; Wu, Hong-Hui; Wang, Jie; Huang, Baoling; Zhang, Tong-Yi

2017-08-09

The strong coupling between crystal structure and mechanical deformation can stabilize low-symmetry phases from high-symmetry phases or induce novel phase transformation in oxide thin films. Stress-induced structural phase transformation in oxide thin films has drawn more and more attention due to its significant influence on the functionalities of the materials. Here, we discovered experimentally a novel stress-induced cubic-to-hexagonal phase transformation in the perovskite nanothin films of barium titanate (BaTiO 3 ) with a special thermomechanical treatment (TMT), where BaTiO 3 nanothin films under various stresses are annealed at temperature of 575 °C. Both high-resolution transmission electron microscopy and Raman spectroscopy show a higher density of hexagonal phase in the perovskite thin film under higher tensile stress. Both X-ray photoelectron spectroscopy and electron energy loss spectroscopy does not detect any change in the valence state of Ti atoms, thereby excluding the mechanism of oxygen vacancy induced cubic-to-hexagonal (c-to-h) phase transformation. First-principles calculations show that the c-to-h phase transformation can be completed by lattice shear at elevated temperature, which is consistent with the experimental observation. The applied bending plus the residual tensile stress produces shear stress in the nanothin film. The thermal energy at the elevated temperature assists the shear stress to overcome the energy barriers during the c-to-h phase transformation. The stress-induced phase transformation in perovskite nanothin films with TMT provides materials scientists and engineers a novel approach to tailor nano/microstructures and properties of ferroelectric materials.

Effect of elastic deformation and the magnetic field on the electrical conductivity of p-Si crystals

Science.gov (United States)

Lys, R.; Pavlyk, B.; Didyk, R.; Shykorjak, J.; Karbovnyk, I.

2018-03-01

It is shown that at a deformation rate of 0.41 kg/min, the characteristic feature of the dependence of the surface resistance of the p-Si sample on the magnitude of its elastic deformation (R(σ)) is the reduction of the resistance during compression and unclamping. With the increase in the number of "compression-unclamping" cycles, the difference between the positions of the compression and unclamping curves decreases. The transformation of two types of magnetically sensitive defects occurs under the impact of a magnetic field on p-Si crystals. The defects are interrelated with two factors that cause the mutually opposite influence on the conductivity of the crystal. The first factor is that the action of the magnetic field decreases the activation energy of the dislocation holders, which leads to an increase in the electrical conductivity of the sample. The second factor is that due to the decay of molecules of oxygen-containing impurities in the magnetic field, the stable chemisorption bonds appear in the crystal that leads to a decrease in its conductivity. If the sample stays in the magnetic field for a long time, the one or the other mechanism predominates, causing a slow growth or decrease in resistance around a certain (averaged) value. Moreover, the frequency of such changes is greater in the deformed sample. The value of the surface resistance of p-Si samples does not change for a long time without the influence of the magnetic field.

Distributions of electric and elastic fields at domain boundaries

International Nuclear Information System (INIS)

Novak, Josef; Fousek, Jan; Maryska, Jiri; Marvan, Milan

2005-01-01

In this paper we describe the application of the finite element method (FEM) in modelling spatial distributions of electric and elastic fields in a ferroelectric crystals with two domains separated by a 90 deg. domain wall. The domain boundary is idealized as a two-dimensional defect in an electro-elastic continuum. It represents the source of inhomogenity and internal distortion in both elastic and electric fields. The main results are distributions of electric field, strain and mechanical force along the domain boundary

Fracture analysis of one-dimensional hexagonal quasicrystals: Researches of a finite dimension rectangular plate by boundary collocation method

Energy Technology Data Exchange (ETDEWEB)

Jiaxing, Cheng; Dongfa, Sheng [Southwest Forestry University, Yunnan (China)

2017-05-15

As an important supplement and development to crystallography, the applications about quasicrystal materials have played a core role in many fields, such as manufacturing and the space industry. Due to the sensitivity of quasicrystals to defects, the research on the fracture problem of quasicrystals has attracted a great deal of attention. We present a boundary collocation method to research fracture problems for a finite dimension rectangular one-dimensional hexagonal quasicrystal plate. Because mode I and mode II problems for one- dimensional hexagonal quasicrystals are like that for the classical elastic materials, only the anti-plane problem is discussed in this paper. The correctness of the present numerical method is verified through a comparison of the present results and the existing results. And then, the size effects on stress field, stress intensity factor and energy release rate are discussed in detail. The obtained results can provide valuable references for the fracture behavior of quasicrystals.

Development of computer-aided design system of elastic sensitive elements of automatic metering devices

Science.gov (United States)

Kalinkina, M. E.; Kozlov, A. S.; Labkovskaia, R. I.; Pirozhnikova, O. I.; Tkalich, V. L.; Shmakov, N. A.

2018-05-01

The object of research is the element base of devices of control and automation systems, including in its composition annular elastic sensitive elements, methods of their modeling, calculation algorithms and software complexes for automation of their design processes. The article is devoted to the development of the computer-aided design system of elastic sensitive elements used in weight- and force-measuring automation devices. Based on the mathematical modeling of deformation processes in a solid, as well as the results of static and dynamic analysis, the calculation of elastic elements is given using the capabilities of modern software systems based on numerical simulation. In the course of the simulation, the model was a divided hexagonal grid of finite elements with a maximum size not exceeding 2.5 mm. The results of modal and dynamic analysis are presented in this article.

Hydrothermal synthesis of hexagonal magnesium hydroxide nanoflakes

International Nuclear Information System (INIS)

Wang, Qiang; Li, Chunhong; Guo, Ming; Sun, Lingna; Hu, Changwen

2014-01-01

Graphical abstract: Hexagonal Mg(OH) 2 nanoflakes were synthesized via hydrothermal method in the presence of PEG-20,000. Results show that PEG-20,000 plays an important role in the formation of this kind of nanostructure. The SAED patterns taken from the different positions on a single hexagonal Mg(OH) 2 nanoflake yielded different crystalline structures. The structure of the nanoflakes are polycrystalline and the probable formation mechanism of Mg(OH) 2 nanoflakes is discussed. - Highlights: • Hexagonal Mg(OH) 2 nanoflakes were synthesized via hydrothermal method. • PEG-20,000 plays an important role in the formation of hexagonal nanostructure. • Mg(OH) 2 nanoflakes show different crystalline structures at different positions. • The probable formation mechanism of hexagonal Mg(OH) 2 nanoflakes was reported. - Abstract: Hexagonal magnesium hydroxide (Mg(OH) 2 ) nanoflakes were successfully synthesized via hydrothermal method in the presence of the surfactant polyethylene glycol 20,000 (PEG-20,000). Results show that PEG-20,000 plays an important role in the formation of this kind of nanostructure. The composition, morphologies and structure of the Mg(OH) 2 nanoflakes were characterized by X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), high-resolution transmission electron microscopy (HRTEM), and selected area electron diffraction (SAED). The SAED patterns taken from the different positions on a single hexagonal Mg(OH) 2 nanoflake show different crystalline structures. The structure of the nanoflakes are polycrystalline and the probable formation mechanism of Mg(OH) 2 nanoflakes is discussed. Brunauer–Emmett–Teller (BET) analysis were performed to investigate the porous structure and surface area of the as-obtained nanoflakes

Acoustic transparency in two-dimensional sonic crystals

Energy Technology Data Exchange (ETDEWEB)

Sanchez-Dehesa, Jose; Torrent, Daniel [Wave Phenomena Group, Department of Electronic Engineering, Polytechnic University of Valencia, C/ Camino de Vera s/n, E-46022 Valencia (Spain); Cai Liangwu [Department of Mechanical and Nuclear Engineering, Kansas State University, Manhattan, KS 66506 (United States)], E-mail: jsdehesa@upvnet.upv.es

2009-01-15

Acoustic transparency is studied in two-dimensional sonic crystals consisting of hexagonal distributions of cylinders with continuously varying properties. The transparency condition is achieved by selectively closing the acoustic bandgaps, which are governed by the structure factor of the cylindrical scatterers. It is shown here that cylindrical scatterers with the proposed continuously varying properties are physically realizable by using metafluids based on sonic crystals. The feasibility of this proposal is analyzed by a numerical experiment based on multiple scattering theory.

Al{sub 4}SiC{sub 4} wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

Energy Technology Data Exchange (ETDEWEB)

Pedesseau, L., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Even, J., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Durand, O. [Fonctions Optiques pour les Technologies de l’Information, FOTON UMR 6082, CNRS, INSA de Rennes, 35708 Rennes (France); Modreanu, M. [Tyndall National Institute, University College Cork, Lee Maltings, Cork (Ireland); Chaussende, D.; Sarigiannidou, E.; Chaix-Pluchery, O. [LMGP, CNRS, Université Grenoble Alpes, 38000 Grenoble (France)

2015-12-01

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al{sub 4}SiC{sub 4}). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al{sub 4}SiC{sub 4} material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al{sub 4}SiC{sub 4} material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.

Synthesis of Phase Pure Hexagonal YFeO3 Perovskite as Efficient Visible Light Active Photocatalyst

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Mohammed Ismael

2017-11-01

Full Text Available Hexagonal perovskite YFeO3 was synthesized by a complex-assisted sol-gel technique allowing crystallization at calcination temperatures below 700 °C. As determined by diffuse reflectance spectroscopy (DRS and Tauc plots, the hexagonal YFeO3 exhibits a lower optical band gap (1.81 eV than the orthorhombic structure (about 2.1 eV or even higher being typically obtained at elevated temperatures (>700 °C, and thus enables higher visible light photocatalysis activity. Structure and morphology of the synthesized YFeO3 perovskites were analyzed by powder X-ray diffraction (XRD and nitrogen adsorption, proving that significantly smaller crystallite sizes and higher surface areas are obtained for YFeO3 with a hexagonal phase. The photocatalytic activity of the different YFeO3 phases was deduced via the degradation of the model pollutants methyl orange and 4-chlorophenol. Experiments under illumination with light of different wavelengths, in the presence of different trapping elements, as well as photoelectrochemical tests allow conclusions regarding band positions of YFeO3 and the photocatalytic degradation mechanism. X-ray photoelectron spectroscopy indicates that a very thin layer of Y2O3 might support the photocatalysis by improving the separation of photogenerated charge carriers.

Surface Brillouin scattering measurement of the elastic constants of single crystal InAs{sub 0.91}Sb{sub 0.09}

Energy Technology Data Exchange (ETDEWEB)

Kotane, L M; Comins, J D; Every, A G [Materials Physics Research Institute, School of Physics, University of the Witwatersrand, Johannesburg, Wits 2050 (South Africa); Botha, J R, E-mail: Lesias.Kotane@wits.ac.z [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa)

2011-01-01

Surface Brillouin scattering of light has been used to measure the angular dependence of the Rayleigh surface acoustic wave (SAW), pseudo surface acoustic wave (PSAW) and longitudinal lateral wave (LLW) speeds in a (100)-oriented single crystal of the ternary semiconductor alloy InAs{sub 0.91}Sb{sub 0.09}. The wave speed measurements have been used to determine the room temperature values of the elastic constants C{sub 11}, C{sub 12} and C{sub 44} of the alloy. A simple and robust fitting procedure has been implemented for recovering the elastic constants, in which the merit function is constructed from explicit secular functions that determine the surface and lateral wave speeds in the [001] and [011] crystallographic directions. In the fitting, relatively larger weighting factors have been assigned to the SAW and PSAW data because of the greater precision with which the surface modes can be measured as compared with the lateral wave.

Elasticity of fluorite at high temperatures

Science.gov (United States)

Eke, J.; Tennakoon, S.; Mookherjee, M.

2017-12-01

Fluorite (CaF2) is a simple halide with cubic space group symmetry (Fm-3m) and is often used as an internal pressure calibrant in moderate high-pressure/high-temperature experiments [1]. In order to gain insight into the elastic behavior of fluorite, we have conducted Resonant Ultrasound Spectroscopy (RUS) on a single crystal of fluorite with rectangular parallelepiped geometry. Using single crystal X-ray diffraction, we aligned the edges of the rectangular parallelepiped with [-1 1 1], [-1 1 -2], and [-1 -1 0] crystallographic directions. We conducted the RUS measurements up to 620 K. RUS spectra are influenced by the geometry, density, and the full elastic moduli tensor of the material. In our high-temperature RUS experiments, the geometry and density were constrained using thermal expansion from previous studies [2]. We determined the elasticity by minimizing the difference between observed resonance and calculated Eigen frequency using Rayleigh-Ritz method [3]. We found that at room temperature, the single crystal elastic moduli for fluorite are 170, 49, and 33 GPa for C11, C12, and C44 respectively. At room temperatures, the aggregate bulk modulus (K) is 90 GPa and the shear modulus (G) is 43 GPa. We note that the elastic moduli and sound wave velocities decrease linearly as a function of temperature with dVP /dT and dVS /dT being -9.6 ×10-4 and -5.0 ×10-4 km/s/K respectively. Our high-temperature RUS results are in good agreement with previous studies on fluorite using both Ultrasonic methods and Brillouin scattering [4,5]. Acknowledgement: This study is supported by US NSF awards EAR-1639552 and EAR-1634422. References: [1] Speziale, S., Duffy, T. S. 2002, Phys. Chem. Miner., 29, 465-472; [2] Roberts, R. B., White, G. K., 1986, J. Phys. C: Solid State Phys., 19, 7167-7172. [3] Migliori, A., Maynard, J. D., 2005, Rev. Sci. Instrum., 76, 121301. [4] Catlow, C. R. A., Comins, J. D., Germano, F. A., Harley, R. T., Hayes, W., 1978, J. Phys. C Solid State Phys

First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna21-M2O3 (M = Al, Ga, In, Sc, Y)

Science.gov (United States)

Shimada, Kazuhiro

2018-03-01

We perform first-principles calculations to investigate the crystal structure, elastic and piezoelectric properties, and spontaneous polarization of orthorhombic M2O3 (M = Al, Ga, In, Sc, Y) with Pna21 space group based on density functional theory. The lattice parameters, full elastic stiffness constants, piezoelectric stress and strain constants, and spontaneous polarization are successfully predicted. Comparison with available experimental and computational results indicates the validity of our computational results. Detailed analysis of the results clarifies the difference in the bonding character and the origin of the strong piezoelectric response and large spontaneous polarization.

Effects of precursors on the crystal structure and photoluminescence of CdS nanocrystalline

International Nuclear Information System (INIS)

Fu Zuoling; Zhou Shihong; Shi Jinsheng; Zhang Siyuan

2005-01-01

A series of cadmium sulfide (CdS) nanocrystalline were synthesized by precipitation from a mixture of aqueous solutions of cadmium salts and sulfur salts without adding any surface-termination agent. Their crystal structures and particle sizes were determined by X-ray diffraction (XRD). The CdS nanocrystalline precipitated from different precursors exhibited three cases: cubic phase, hexagonal phase and a hybrid of cubic and hexagonal phases. The photoluminescence (PL) of cadmium salt precursors and CdS nanocrystalline is also analyzed. Similar spectral band structure of cadmium salt precursors and CdS nanocrystalline is found. The PL of 3.4, 2.4 and 2.0 nm sized CdS nanocrystalline with the same crystal structure indicated quantum confinement effect

Propagation of Elastic Waves in a One-Dimensional High Aspect Ratio Nanoridge Phononic Crystal

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Abdellatif Gueddida

2018-05-01

Full Text Available We investigate the propagation of elastic waves in a one-dimensional (1D phononic crystal constituted by high aspect ratio epoxy nanoridges that have been deposited at the surface of a glass substrate. With the help of the finite element method (FEM, we calculate the dispersion curves of the modes localized at the surface for propagation both parallel and perpendicular to the nanoridges. When the direction of the wave is parallel to the nanoridges, we find that the vibrational states coincide with the Lamb modes of an infinite plate that correspond to one nanoridge. When the direction of wave propagation is perpendicular to the 1D nanoridges, the localized modes inside the nanoridges give rise to flat branches in the band structure that interact with the surface Rayleigh mode, and possibly open narrow band gaps. Filling the nanoridge structure with a viscous liquid produces new modes that propagate along the 1D finite height multilayer array.

Structural, magnetic and electrical properties of the hexagonal ferrites MFeO3 (M=Y, Yb, In)

International Nuclear Information System (INIS)

Downie, Lewis J.; Goff, Richard J.; Kockelmann, Winfried; Forder, Sue D.; Parker, Julia E.; Morrison, Finlay D.; Lightfoot, Philip

2012-01-01

The hexagonal ferrites MFeO 3 (M=Y, Yb, In) have been studied using a combination of neutron and X-ray powder diffraction, magnetic susceptibility, dielectric measurements and 57 Fe Mössbauer spectroscopy. This study confirms the previously reported crystal structure of InFeO 3 (YAlO 3 structure type, space group P6 3 /mmc), but YFeO 3 and YbFeO 3 both show a lowering of symmetry to at most P6 3 cm (ferrielectric YMnO 3 structure type). However, Mössbauer spectroscopy shows at least two distinct Fe sites for both YFeO 3 and YbFeO 3 and we suggest that the best model to rationalise this involves phase separation into more than one similar hexagonal YMnO 3 -like phase. Rietveld analysis of the neutron diffraction data was carried out using two hexagonal phases as a simplest case scenario. In both YFeO 3 and YbFeO 3 , distinct dielectric anomalies are observed near 130 K and 150 K, respectively. These are tentatively correlated with weak anomalies in magnetic susceptibility and lattice parameters, for YFeO 3 and YbFeO 3 , respectively, which may suggest a weak magnetoelectric effect. Comparison of neutron and X-ray powder diffraction shows evidence of long-range magnetic order in both YFeO 3 and YbFeO 3 at low temperatures. Due to poor sample crystallinity, the compositional and structural effects underlying the phase separation and possible magnetoelectric phenomena cannot be ascertained. - Graphical abstract: Hexagonal MFeO 3 (M=Y, Yb) exhibit phase separation into two YMnO 3 -like phases. Variable temperature crystallographic, electrical and magnetic studies suggest weak correlations between electrical and magnetic responses and long-range magnetic order at low temperature. Highlights: ► Multi-technique study of multiferroic hexagonal MFeO 3 . ► Phase separation into two similar hexagonal phases. ► Weak coupling of electrical and magnetic responses. ► Long-range magnetic order at low T.

Photonic Crystal Polarizing and Non-Polarizing Beam Splitters

International Nuclear Information System (INIS)

Chun-Ying, Guan; Jin-Hui, Shi; Li-Boo, Yuan

2008-01-01

A polarizing beam splitter (PBS) and a non-polarizing beam splitter (NPBS) based on a photonic crystal (PC) directional coupler are demonstrated. The photonic crystal directional coupler consists of a hexagonal lattice of dielectric pillars in air and has a complete photonic band gap. The photonic band structure and the band gap map are calculated using the plane wave expansion (PWE) method. The splitting properties of the splitter are investigated numerically using the finite difference time domain (FDTD) method

Disorder in Protein Crystals.

Science.gov (United States)

Clarage, James Braun, II

1990-01-01

Methods have been developed for analyzing the diffuse x-ray scattering in the halos about a crystal's Bragg reflections as a means of determining correlations in atomic displacements in protein crystals. The diffuse intensity distribution for rhombohedral insulin, tetragonal lysozyme, and triclinic lysozyme crystals was best simulated in terms of exponential displacement correlation functions. About 90% of the disorder can be accounted for by internal movements correlated with a decay distance of about 6A; the remaining 10% corresponds to intermolecular movements that decay in a distance the order of size of the protein molecule. The results demonstrate that protein crystals fit into neither the Einstein nor the Debye paradigms for thermally fluctuating crystalline solids. Unlike the Einstein model, there are correlations in the atomic displacements, but these correlations decay more steeply with distance than predicted by the Debye-Waller model for an elastic solid. The observed displacement correlations are liquid -like in the sense that they decay exponentially with the distance between atoms, just as positional correlations in a liquid. This liquid-like disorder is similar to the disorder observed in 2-D crystals of polystyrene latex spheres, and similar systems where repulsive interactions dominate; hence, these colloidal crystals appear to provide a better analogy for the dynamics of protein crystals than perfectly elastic lattices.

FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

Directory of Open Access Journals (Sweden)

METODIJA NAJDOSKI

2000-07-01

Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

Spectrum of a one-atom laser in photonic crystals

International Nuclear Information System (INIS)

Florescu, Lucia

2006-01-01

The emission spectrum of a single-emitter laser in a photonic crystal is presented. We consider a coherently pumped two-level emitter strongly coupled to a high-quality microcavity engineered within a photonic crystal. We show that the cavity spectrum consists of both elastic and inelastic components, for which we derive analytical expressions. Our study reveals enhanced, spectrally narrower emission resulting from the radiation reservoir of the photonic crystal. The cavity field spectral characteristics are fundamentally distinct from those of a corresponding microcavity in ordinary vacuum. At high pump intensities and for large discontinuities in the photon density of states between Mollow spectral components of atomic resonance fluorescence, the emitted intensity originating from the elastic spectral component increases with the intensity of the pump and the elastic component dominates the spectrum. In the case of a vanishing photon density of states in the spectral range surrounding the lower Mollow sideband and no dipolar dephasing, the cavity spectrum is elastic

Hexagonalization of correlation functions

Energy Technology Data Exchange (ETDEWEB)

Fleury, Thiago [Instituto de Física Teórica, UNESP - University Estadual Paulista,ICTP South American Institute for Fundamental Research,Rua Dr. Bento Teobaldo Ferraz 271, 01140-070, São Paulo, SP (Brazil); Komatsu, Shota [Perimeter Institute for Theoretical Physics,31 Caroline St N Waterloo, Ontario N2L 2Y5 (Canada)

2017-01-30

We propose a nonperturbative framework to study general correlation functions of single-trace operators in N=4 supersymmetric Yang-Mills theory at large N. The basic strategy is to decompose them into fundamental building blocks called the hexagon form factors, which were introduced earlier to study structure constants using integrability. The decomposition is akin to a triangulation of a Riemann surface, and we thus call it hexagonalization. We propose a set of rules to glue the hexagons together based on symmetry, which naturally incorporate the dependence on the conformal and the R-symmetry cross ratios. Our method is conceptually different from the conventional operator product expansion and automatically takes into account multi-trace operators exchanged in OPE channels. To illustrate the idea in simple set-ups, we compute four-point functions of BPS operators of arbitrary lengths and correlation functions of one Konishi operator and three short BPS operators, all at one loop. In all cases, the results are in perfect agreement with the perturbative data. We also suggest that our method can be a useful tool to study conformal integrals, and show it explicitly for the case of ladder integrals.

Elastic wave localization in two-dimensional phononic crystals with one-dimensional random disorder and aperiodicity

International Nuclear Information System (INIS)

Yan Zhizhong; Zhang Chuanzeng; Wang Yuesheng

2011-01-01

The band structures of in-plane elastic waves propagating in two-dimensional phononic crystals with one-dimensional random disorder and aperiodicity are analyzed in this paper. The localization of wave propagation is discussed by introducing the concept of the localization factor, which is calculated by the plane-wave-based transfer-matrix method. By treating the random disorder and aperiodicity as the deviation from the periodicity in a special way, three kinds of aperiodic phononic crystals that have normally distributed random disorder, Thue-Morse and Rudin-Shapiro sequence in one direction and translational symmetry in the other direction are considered and the band structures are characterized using localization factors. Besides, as a special case, we analyze the band gap properties of a periodic planar layered composite containing a periodic array of square inclusions. The transmission coefficients based on eigen-mode matching theory are also calculated and the results show the same behaviors as the localization factor does. In the case of random disorders, the localization degree of the normally distributed random disorder is larger than that of the uniformly distributed random disorder although the eigenstates are both localized no matter what types of random disorders, whereas, for the case of Thue-Morse and Rudin-Shapiro structures, the band structures of Thue-Morse sequence exhibit similarities with the quasi-periodic (Fibonacci) sequence not present in the results of the Rudin-Shapiro sequence.

Technique for determination of elastic limit of micron band-thick amorphous

International Nuclear Information System (INIS)

Zakharov, E.K.; Pol'dyaeva, G.P.; Tret'yakov, B.N.

1984-01-01

A method is suggested to determine the elastic limit of micron-thick amorphous band under bending. The elastic limit is determined by bending an amorphous band sample around a series of cylindrical mandrels of gradually decreasing radius. Experimental data on measuring the elastic limit of some amorphous iron base alloys according to the suggested technique are presented. The elastic limit of amorphous alloys is shown to lie in the 3140-4110 MPa range depending on chemical composition, which is about 2-2.5 times higher as compared to high-strength crystal alloys

Hexagonal response matrix using symmetries

International Nuclear Information System (INIS)

Gotoh, Y.

1991-01-01

A response matrix for use in core calculations for nuclear reactors with hexagonal fuel assemblies is presented. It is based on the incoming currents averaged over the half-surface of a hexagonal node by applying symmetry theory. The boundary conditions of the incoming currents on the half-surface of the node are expressed by a complete set of orthogonal vectors which are constructed from symmetrized functions. The expansion coefficients of the functions are determined by the boundary conditions of incoming currents. (author)

Structural Characterization of Hexagonal Braiding Architecture Aided by 3D Printing

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Li Zhengning

2018-01-01

Full Text Available Hexagonal braiding method has the advantages of high shape compatibility, interlacing density and high volume fraction. Based on hexagonal braiding method, a hexagonal preform was braided. Then, by following the characteristics of repeatability and concentricity of hexagonal braided preform, the printed geometry structure was got in order to understand and optimize geometric structure to make it more compact like the braided geometric structure. Finally, the unit cells were defined with hexagonal prism to analyze the micro-geometric structure of hexagonal braided preform.

Purification, crystallization and preliminary crystallographic analysis of the minor pilin FctB from Streptococcus pyogenes

International Nuclear Information System (INIS)

Linke, Christian; Young, Paul G.; Kang, Hae Joo; Proft, Thomas; Baker, Edward N.

2010-01-01

The minor pilin FctB from S. pyogenes strain 90/306S was expressed in E. coli, purified and crystallized. The hexagonal FctB crystals diffracted to 2.9 Å resolution. The minor pilin FctB is an integral part of the pilus assembly expressed by Streptococcus pyogenes. Since it is located at the cell wall, it can be hypothesized that it functions as a cell-wall anchor for the streptococcal pilus. In order to elucidate its structure, the genes for FctB from the S. pyogenes strains 90/306S and SF370 were cloned for overexpression in Escherichia coli. FctB from strain 90/306S was crystallized by the sitting-drop vapour-diffusion method using sodium citrate as a precipitant. The hexagonal FctB crystals belonged to space group P6 1 or P6 5 , with unit-cell parameters a = b = 95.15, c = 100.25 Å, and diffracted to 2.9 Å resolution

Elastic lattice in an incommensurate background

International Nuclear Information System (INIS)

Dickman, R.; Chudnovsky, E.M.

1995-01-01

We study a harmonic triangular lattice, which relaxes in the presence of an incommensurate short-wavelength potential. Monte Carlo simulations reveal that the elastic lattice exhibits only short-ranged translational correlations, despite the absence of defects in either lattice. Extended orientational order, however, persists in the presence of the background. Translational correlation lengths exhibit approximate power-law dependence upon cooling rate and background strength. Our results may be relevant to Wigner crystals, atomic monolayers on crystals surfaces, and flux-line and magnetic bubble lattices

Hydrophobic nanoparticles promote lamellar to inverted hexagonal transition in phospholipid mesophases.

Science.gov (United States)

Bulpett, Jennifer M; Snow, Tim; Quignon, Benoit; Beddoes, Charlotte M; Tang, T-Y D; Mann, Stephen; Shebanova, Olga; Pizzey, Claire L; Terrill, Nicholas J; Davis, Sean A; Briscoe, Wuge H

2015-12-07

This study focuses on how the mesophase transition behaviour of the phospholipid dioleoyl phosphatidylethanolamine (DOPE) is altered by the presence of 10 nm hydrophobic and 14 nm hydrophilic silica nanoparticles (NPs) at different concentrations. The lamellar to inverted hexagonal phase transition (Lα-HII) of phospholipids is energetically analogous to the membrane fusion process, therefore understanding the Lα-HII transition with nanoparticulate additives is relevant to how membrane fusion may be affected by these additives, in this case the silica NPs. The overriding observation is that the HII/Lα boundaries in the DOPE p-T phase diagram were shifted by the presence of NPs: the hydrophobic NPs enlarged the HII phase region and thus encouraged the inverted hexagonal (HII) phase to occur at lower temperatures, whilst hydrophilic NPs appeared to stabilise the Lα phase region. This effect was also NP-concentration dependent, with a more pronounced effect for higher concentration of the hydrophobic NPs, but the trend was less clear cut for the hydrophilic NPs. There was no evidence that the NPs were intercalated into the mesophases, and as such it was likely that they might have undergone microphase separation and resided at the mesophase domain boundaries. Whilst the loci and exact roles of the NPs invite further investigation, we tentatively discuss these results in terms of both the surface chemistry of the NPs and the effect of their curvature on the elastic bending energy considerations during the mesophase transition.

Interference phenomena at backscattering by ice crystals of cirrus clouds.

Science.gov (United States)

Borovoi, Anatoli; Kustova, Natalia; Konoshonkin, Alexander

2015-09-21

It is shown that light backscattering by hexagonal ice crystals of cirrus clouds is formed within the physical-optics approximation by both diffraction and interference phenomena. Diffraction determines the angular width of the backscattering peak and interference produces the interference rings inside the peak. By use of a simple model for distortion of the pristine hexagonal shape, we show that the shape distortion leads to both oscillations of the scattering (Mueller) matrix within the backscattering peak and to a strong increase of the depolarization, color, and lidar ratios needed for interpretation of lidar signals.

Effect of Gamma Radiation and Substitution on some Physical Properties for M-type Hexagonal Ferrites

International Nuclear Information System (INIS)

El-Shershaby, H.A.A.

2014-01-01

Aluminum-substituted barium hexagonal ferrite particles BaAlxFe_1_2_-_xO_1_9 with 0 ≤ x ≤ 3.5 have been prepared by solid state reaction method. The qualitative phase analysis of studied powder samples and the morphology of powders after milling were determined using the x-ray diffraction method and scanning electron microscopy, respectively. The barium hexagonal ferrite phase appeared to be the main component of the samples. The crystal size of BaFe_1_2O_1_9 phase is above 25 nm. The scanning electron microscopy images showed irregular shape and size of powder particles. According to the analytical method findings, the type of crystal lattice was confirmed to be hexagonal and the parameters of unit cell volume and x-ray density were determined. It is shown that such parameters decrease with increasing Al substitution from 699.019 to 696.702 A"3 and 5.258 to 4.828 gm/cm"3, respectively. The values of lattice parameters, grain size, micro strain, and dislocation density of all samples were calculated. The c/a value obtained from the x-ray indicates that notable changes of the atomic lattice anisotropy were induced by the Al-substitution and preheat treatments. Characteristics such as the inter chain distance and interplanar distance parameter, which were obtained in the analytical method calculations, decrease with increasing Al substitution, in addition to the fact that they are related to the binding energy. Various parameters in the structural features of the aluminum substituted barium hexagonal ferrite particles BaAlxFe_1_2_-_xO_1_9 with 0 ≤ x ≤ 3.5 have been studied. The infrared transmission spectrum was measured in the wave- number region 5000 – 200 cm−1 at room temperature. The results were interpreted in terms of the vibrations of the isolated molecular units in such a way to preserve the tetrahedral and octahedral clusters of metal oxides in the barium aluminum hexagonal ferrites. The infrared features are assigned to Fe-O and Ba-O bonds in M

Impact of interaction range and curvature on crystal growth of particles confined to spherical surfaces

Science.gov (United States)

Paquay, Stefan; Both, Gert-Jan; van der Schoot, Paul

2017-07-01

When colloidal particles form a crystal phase on a spherical template, their packing is governed by the effective interaction between them and the elastic strain of bending the growing crystal. For example, if growth commences under appropriate conditions, and the isotropic crystal that forms reaches a critical size, growth continues via the incorporation of defects to alleviate elastic strain. Recently, it was experimentally found that, if defect formation is somehow not possible, the crystal instead continues growing in ribbons that protrude from the original crystal. Here we report on computer simulations in which we observe both the formation of ribbons at short interaction ranges and packings that incorporate defects if the interaction is longer-ranged. The ribbons only form above some critical crystal size, below which the nucleus is disk-shaped. We find that the scaling of the critical crystal size differs slightly from the one proposed in the literature, and we argue that this is because the actual morphology transition is caused by the competition between line tension and elastic stress, rather than the competition between chemical potential and elastic stress.

Variability of the contrail radiative forcing due to crystal shape

Science.gov (United States)

Markowicz, K. M.; Witek, M. L.

2011-12-01

The aim of this study is to examine the influence of particles' shape and particles' optical properties on the contrail radiative forcing. Contrail optical properties in the shortwave and longwave range are derived using a ray-tracing geometric method and the discrete dipole approximation method, respectively. Both methods present good correspondence of the single scattering albedo and the asymmetry parameter in a transition range (3-7μm). We compare optical properties defined following simple 10 crystals habits randomly oriented: hexagonal plates, hexagonal columns with different aspect ratio, and spherical. There are substantial differences in single scattering properties between ten crystal models investigated here (e.g. hexagonal columns and plates with different aspect ratios, spherical particles). The single scattering albedo and the asymmetry parameter both vary up to 0.1 between various crystal shapes. Radiative forcing calculations were performed using a model which includes an interface between the state-of-the-art radiative transfer model Fu-Liou and databases containing optical properties of the atmosphere and surface reflectance and emissivity. This interface allows to determine radiative fluxes in the atmosphere and to estimate the contrail radiative forcing for clear- and all-sky (including natural clouds) conditions for various crystal shapes. The Fu-Liou code is fast and therefore it is suitable for computing radiative forcing on a global scale. At the same time it has sufficiently good accuracy for such global applications. A noticeable weakness of the Fu-Liou code is that it does not take into account the 3D radiative effects, e.g. cloud shading and horizontal. Radiative transfer model calculations were performed at horizontal resolution of 5x5 degree and time resolution of 20 min during day and 3 h during night. In order to calculate a geographic distribution of the global and annual mean contrail radiative forcing, the contrail cover must be

Uniaxial ferromagnetism of local uranium moments in hexagonal UBeGe

Science.gov (United States)

Gumeniuk, Roman; Yaresko, Alexander N.; Schnelle, Walter; Nicklas, Michael; Kvashnina, Kristina O.; Hennig, Christoph; Grin, Yuri; Leithe-Jasper, Andreas

2018-05-01

The new intermetallic uranium beryllium germanide UBeGe and its thorium analogon ThBeGe crystallize with the hexagonal ZrBeSi type of structure. Studies of magnetic, thermal, and transport properties were performed on polycrystalline samples between 1.8 and 750K. UBeGe is a uniaxial ferromagnet and there are indications for two magnetic transitions at TC(1 )≈160 K and TC(2 )≈150 K . The high paramagnetic effective moment μeff≈3.1 μB , x-ray absorption near-edge spectroscopy (XANES, 17-300 K), as well as theoretical DFT calculations indicate localized U 5 f2 states in UBeGe. ThBeGe is a diamagnetic metallic material with low density of states at the Fermi level.

Investigation on the elastic properties of Gd-Sc-Al garnet by the Mandelstam-Brillouin light scattering method

International Nuclear Information System (INIS)

Zharikov, E.V.; Zagumennyj, A.I.; Kitaeva, V.F.; Lutts, G.B.; Terskov, D.B.

1991-01-01

The Gd-Sc-Al garnet (GSAG) crystals grown from the melt with composition Gd 2.88 Sc 1.89 Al 3.23 O 12 , were investigated. The GSAG doped with chromium was also studied. The Mandelstam-Brillouin (MB) light scattering in the GSAG crystals was observed. The garnet elastic components were determined using the data on the MB component shifts, the products of the elastic constants by molar volume were calculated as well. The GSAG is elastically anisotropic. The doping addition introduction do not cause noticeable change in the elastic properties. The obtained values of elastic constants and their combinations for GSAG were compared with the data for aluminium and gallium garnets. The comparison has shown that the values of elastic constants for GSAG is closer to those for Gd-Sc-Ga garnet than to the corresponding values for the Y-Al one

Contribution of corner reflections from oriented ice crystals to backscattering and depolarization characteristics for off-zenith lidar profiling

Science.gov (United States)

Borovoi, Anatoli G.; Konoshonkin, Alexander V.; Kustova, Natalia V.; Veselovskii, Igor A.

2018-06-01

Backscattering Mueller matrix and the depolarization and color ratios for quasi-horizontally oriented hexagonal ice plates have been calculated within the framework of the physical optics approximation. In the case of a tilted lidar, the dependence of the color and depolarization ratios on polarization of the incident light has been analyzed. It is shown that the corner reflection effect inherent to the pristine hexagonal ice crystals results in sharp peaks of both the backscattering cross section and depolarization ratio at the lidar tilts of about 30° off zenith. The experimental results obtained recently by Veselovskii et al. [13] at the lidar tilt of 43° have been interpreted as a partial manifestation of the corner reflection effect. The retrieval of the vertical profile of the ice crystal fraction consisting of quasi-horizontally oriented hexagonal plates has been demonstrated.

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

Energy Technology Data Exchange (ETDEWEB)

Si, M. S.; Gao, Daqiang, E-mail: gaodq@lzu.edu.cn, E-mail: xueds@lzu.edu.cn; Yang, Dezheng; Peng, Yong; Zhang, Z. Y.; Xue, Desheng, E-mail: gaodq@lzu.edu.cn, E-mail: xueds@lzu.edu.cn [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China); Liu, Yushen [Jiangsu Laboratory of Advanced Functional Materials and College of Physics and Engineering, Changshu Institute of Technology, Changshu 215500 (China); Deng, Xiaohui [Department of Physics and Electronic Information Science, Hengyang Normal University, Hengyang 421008 (China); Zhang, G. P. [Department of Physics, Indiana State University, Terre Haute, Indiana 47809 (United States)

2014-05-28

Understanding the mechanism of ferromagnetism in hexagonal boron nitride nanosheets, which possess only s and p electrons in comparison with normal ferromagnets based on localized d or f electrons, is a current challenge. In this work, we report an experimental finding that the ferromagnetic coupling is an intrinsic property of hexagonal boron nitride nanosheets, which has never been reported before. Moreover, we further confirm it from ab initio calculations. We show that the measured ferromagnetism should be attributed to the localized π states at edges, where the electron-electron interaction plays the role in this ferromagnetic ordering. More importantly, we demonstrate such edge-induced ferromagnetism causes a high Curie temperature well above room temperature. Our systematical work, including experimental measurements and theoretical confirmation, proves that such unusual room temperature ferromagnetism in hexagonal boron nitride nanosheets is edge-dependent, similar to widely reported graphene-based materials. It is believed that this work will open new perspectives for hexagonal boron nitride spintronic devices.

Defect-dependent elasticity: Nanoindentation as a probe of stress state

International Nuclear Information System (INIS)

Jarausch, K. F.; Kiely, J. D.; Houston, J. E.; Russell, P. E.

2000-01-01

Using an interfacial force microscope, the measured elastic response of 100-nm-thick Au films was found to be strongly correlated with the films' stress state and thermal history. Large, reversible variations (2x) of indentation modulus were recorded as a function of applied stress. Low-temperature annealing caused permanent changes in the films' measured elastic properties. The measured elastic response was also found to vary in close proximity to grain boundaries in thin films and near surface steps on single-crystal surfaces. These results demonstrate a complex interdependence of stress state, defect structure, and elastic properties in thin metallic films. (c) 2000 Materials Research Society

Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations

Directory of Open Access Journals (Sweden)

Samah Al-Qaisi

Full Text Available First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44 and mechanical properties (Young’s modulus Y, Shear modulus S, Poisson’s ratio σ, Anisotropic ratio A and compressibility β, were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh’s rule (B/SH and Cauchy pressure (C12–C44 approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities. Keywords: DFT, TbO, Elastic properties, Thermodynamic properties

Tuning crystal field symmetry of hexagonal NaY{sub 0.92}Yb{sub 0.05}Er{sub 0.03}F{sub 4} by Ti{sup 4+} codoping for high-performance upconversion

Energy Technology Data Exchange (ETDEWEB)

Yu, Han, E-mail: fjfzyh@fzu.edu.cn [College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108 (China); Huang, Qingming [Instrumentation Analysis and Research Center, Fuzhou University, Fuzhou, Fujian 350002 (China); Ma, En [Fujian Institue of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Zhang, Xinqi [Instrumentation Analysis and Research Center, Fuzhou University, Fuzhou, Fujian 350002 (China); Yu, Jianchang [College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108 (China)

2014-11-15

Highlights: • Upconversion emission of Er{sup 3+} was obviously enhanced by Ti{sup 4+} codoped in NaYF{sub 4}. • The upconversion luminescence lifetime was also obviously prolonged. • Na{sup +} could be induced to occupy Y{sup 3+} sites if Ti{sup 4+} was codoped with appropriate concentration. • The crystal field asymmetry was enhanced for better upconversion performance. • Crystal growth was prevented and small-sized NaYF{sub 4} were obtained. - Abstract: 378 nm, 408 nm and 521 nm upconversion emissions of Er{sup 3+} ions were obviously enhanced by Ti{sup 4+} codoped with Yb{sup 3+}/Er{sup 3+} in hexagonal NaYF{sub 4}, and the corresponding upconversion luminescence lifetimes were also prolonged, especially for 378 nm and 408 nm emissions. X-ray powder diffraction, field emission scanning electron microscope, transmission electron microscope, X-ray photoelectron spectroscopy and upconversion emission spectra were employed to explore the relationships of the structure and properties. From these characterizations we made a novel discovery that Na{sup +} could be induced to occupy Y{sup 3+} sites for establishing valence balance of the system if Ti{sup 4+} ions were codoped with appropriate concentration. As a result the crystal field asymmetry of NaY{sub 0.92}Yb{sub 0.05}Er{sub 0.03}F{sub 4} was enhanced and then its upconversion properties were improved because the hypersensitive electron transition of Yb{sup 3+}/Er{sup 3+} ions was promoted greatly. At the same time, the crystal sizes of the codoped NaYF{sub 4} became smaller because the crystal growth was prevented by more negative charges gathering at the crystal surface. This study provides an exploration of the relationship among impurity doping, structural changes and upconversion performance, which may be useful for design and synthesis of high-performance upconversion codoping materials.

A micromorphic model for monolayer hexagonal boron nitride with determined constitutive constants by phonon dispersions

International Nuclear Information System (INIS)

Zhang, Bin; Yang, Gang

2014-01-01

A two dimensional (2D) micromorphic model is developed for monolayer hexagonal boron nitride (h-BN). Theoretical expressions of phonon dispersions for 2D crystals are derived based on the simplified governing equations of specialized three dimensional micromorphic crystals. The constitutive constants of governing equations of the h-BN micromorphic model are determined, which is performed by fitting the available phonon dispersions data of experimental measurements and first-principles calculations with our theoretical expressions. The obtained Young’s modulus and Poisson’s ratio of h-BN are comparable with the results of ab initio calculations and inelastic x-ray scattering experiments, thus the constitutive relations of the h-BN model are verified, which also indicates that mechanical properties of monolayer h-BN could be characterized by our 2D micromorphic model

Line-focus acoustic microscopy of Ti-6242 α/β single colony: determination of elastic constants

International Nuclear Information System (INIS)

Kim, J.-Y.; Yakovlev, V.; Rokhlin, S.I.

2002-01-01

Time-resolved line-focus acoustic microscopy is performed for determining elastic constants of Ti-6242 α/β-single colony and Ti-6 α-phase single crystal. Surface acoustic wave (SAW) velocities are obtained as a function of the propagation angle from measured time-delays of SAW signals. The propagation of surface waves in a semi-infinite half space formed by anisotropic layers inclined arbitrarily to the sample surface is studied to model a quasi-random lamellar structure of the Ti-6242 α/β-single colony. Effective elastic constants of the multilayered structure are derived and verified through the comparison with exact ones, based on which SAW velocities in non-principal planes are calculated. Effective and constituent elastic constants of the α/β-single colony and the α-phase single crystal are inversely determined from the measured and calculated SAW velocities. The α- and β-phase elastic constants from the α/β-single colony so determined are compared with those from the α-single crystal and data in the literature

Modal gain and confinement factors in top- and bottom-emitting photonic-crystal VCSEL

International Nuclear Information System (INIS)

Czyszanowski, T; Thienpont, H; Panajotov, K; Dems, M

2008-01-01

We investigate the modal characteristics of a phosphide photonic-crystal vertical-cavity surface-emitting diode laser (VCSEL) by using the three-dimensional, full vectorial plane wave admittance method. A single-defect, photonic crystal is defined as a regular, hexagonal net of holes with varying depths. The modal gain and confinement factors are compared for two VCSEL structures: with emission either through the DBR with the photonic crystal or through the DBR free of photonic crystal. Significant improvement in the beam quality is demonstrated for the second design

Bandgap engineered graphene and hexagonal boron nitride

Indian Academy of Sciences (India)

In this article a double-barrier resonant tunnelling diode (DBRTD) has been modelled by taking advantage of single-layer hexagonal lattice of graphene and hexagonal boron nitride (h-BN). The DBRTD performance and operation are explored by means of a self-consistent solution inside the non-equilibrium Green's ...

Elastic softness of hybrid lead halide perovskites

KAUST Repository

Ferreira, A. C.; Lé toublon, A.; Paofai, S.; Raymond, S.; Ecolivet, C.; Rufflé , B.; Cordier, S.; Katan, C.; Saidaminov, Makhsud I.; Zhumekenov, A. A.; Bakr, Osman; Even, J.; Bourges, Ph.

2018-01-01

scattering, low frequency acoustic phonons in four different hybrid perovskite single crystals: MAPbBr3, FAPbBr3, MAPbI3 and α-FAPbI3 (MA: methylammonium, FA: formamidinium). We report a complete set of elastic constants caracterized by a very soft shear

Chain hexagonal cacti with the extremal eccentric distance sum.

Science.gov (United States)

Qu, Hui; Yu, Guihai

2014-01-01

Eccentric distance sum (EDS), which can predict biological and physical properties, is a topological index based on the eccentricity of a graph. In this paper we characterize the chain hexagonal cactus with the minimal and the maximal eccentric distance sum among all chain hexagonal cacti of length n, respectively. Moreover, we present exact formulas for EDS of two types of hexagonal cacti.

Vanadium and heat treatments effect on elastic characteristics of niobium

International Nuclear Information System (INIS)

Vasil'eva, E.V.; Tret'yakov, V.I.; Prokoshkin, D.A.; Pustovalov, V.A.

1975-01-01

The effect of vanadium content and of heat treatment conditions on the elastic properties of niobium at temperatures of 20 to 800 deg C was studied. Nb-V alloys were produced by binary vacuum remelting. The Nb-V alloys have been then subjected to thermal treatment. The total degree of deformation amounts to about 95%. The specimens were tested with a view to determine their microhardness, specific electric resistance, elasticity limit and modulus of elasticity. The elastic limit of niobium rises when alloyed with vanadium. With the increase of vanadium content the elastic limit of the alloy becomes greater. Pre-crystallization annealing at 600 - 700 deg C considerably increases the elastic limit, which is explained by development of the thermally activated processes leading to a decrease of dislocation mobility and thereby to a strengthening of the alloy

Orientation and deformation of mineral crystals in tooth surfaces.

Science.gov (United States)

Fujisaki, Kazuhiro; Todoh, Masahiro; Niida, Atsushi; Shibuya, Ryota; Kitami, Shunsuke; Tadano, Shigeru

2012-06-01

Tooth enamel is the hardest material in the human body, and it is mainly composed of hydroxyapatite (HAp)-like mineral particles. As HAp has a hexagonal crystal structure, X-ray diffraction methods can be used to analyze the crystal structure of HAp in teeth. Here, the X-ray diffraction method was applied to the surface of tooth enamel to measure the orientation and strain of the HAp crystals. The c-axis of the hexagonal crystal structure of HAp was oriented to the surface perpendicular to the tooth enamel covering the tooth surface. Thus, the strain of HAp at the surface of teeth was measured by X-ray diffraction from the (004) lattice planes aligned along the c-axis. The X-ray strain measurements were conducted on tooth specimens with intact surfaces under loading. Highly accurate strain measurements of the surface of tooth specimens were performed by precise positioning of the X-ray irradiation area during loading. The strains of the (004) lattice plane were measured at several positions on the surface of the specimens under compression along the tooth axis. The strains were obtained as tensile strains at the labial side of incisor tooth specimens. In posterior teeth, the strains were different at different measurement positions, varying from tensile to compressive types. Copyright © 2012 Elsevier Ltd. All rights reserved.

Influence of fluoride-detergent combinations on the visco-elasticity of adsorbed salivary protein films

NARCIS (Netherlands)

Veeregowda, Deepak H.; van der Mei, Henny C.; Busscher, Henk J.; Sharma, Prashant K.

The visco-elasticity of salivary-protein films is related to mouthfeel, lubrication, biofilm formation, and protection against erosion and is influenced by the adsorption of toothpaste components. The thickness and the visco-elasticity of hydrated films (determined using a quartz crystal

Permeability of two-dimensional graphene and hexagonal-boron nitride to hydrogen atom

Science.gov (United States)

Gupta, Varun; Kumar, Ankit; Ray, Nirat

2018-05-01

The permeability of atomic hydrogen in monolayer hexagonal Boron Nitride(h-BN) and graphene has been studied using first-principles density functional theory based simulations. For the specific cases of physisorption and chemisoroption, barrier heights are calculated using the nudged elastic band approach. We find that the barrier potential for physisorption through the ring is lower for graphene than h-BN. In the case of chemisorption, where the H atom passes through by making bonds with the atoms in the ring, the barrier potential for the graphene was found to be higher than that of h-BN. We conclude that the penetration of H atom with notable kinetic energy (graphene as compared to h-BN. Whereas through chemisorption, lower kinetic energy (>3eV) H-atoms have a higher chance to penetrate through h-BN than graphene.

Ultrastructural studies of synthetic apatite crystals.

Science.gov (United States)

Arends, J; Jongebloed, W L

1979-03-01

In this paper a survey is given of some ultrastructural properties of synthetic hydroxyapatite. The preparation method by which single crystals with a length in the range of 0.1-3.0mm and a defined purity and stoïchiometry can be produced is given. Two groups of materials are considered in detail: carbonate-rich (greater than 0.1% CO3) and low-carbonate hydroxyapatites. The experiments on carbonate-rich material, being the most interesting from a biological point of view, show that acids attack at an active site in the hexagonal basal-plane of the crystals. Later on the crystals dissolve in the center of the crystal parallel to the c-axis forming tube-like structures. The active site can be protected from dissolution if the crystals are pretreated by EHDP or MFP. A comparison with lattice defect theory shows that most likely dislocations of the "hollow-core" type are responsible for the preferential dissolution.

Hexagonal perovskites with cationic vacancies. 29. Structure of Ba/sub 4/ScReWvacantO/sub 12/ - on the function of octahedral cationic vacancies in perovskite stacking polytypes

Energy Technology Data Exchange (ETDEWEB)

Kemmler-Sack, S; Herrmann, M [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1981-09-01

The hexagonal perovskite stacking polytype Ba/sub 4/ScReWvacantO/sub 12/ crystallizes in a rhombohedral 12 L structure (space group R-3m; sequence (hhcc)/sub 3/). The refined, intensity related R' value is 6.6%. The octahedral net consists of blocks of three face connected octahedra with a central vacancy, in the two outer positions the rhenium and tungsten atoms are located; these units are linked via common corners by single octahedra, occupied with scandium. The construction principles of hexagonal oxygen perovskites with octahedral, cationic vacancies are reported.

Structural, elastic, and electronic properties of new 211 MAX phase Nb{sub 2}GeC from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Shein, I.R. [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Ivanovskii, A.L., E-mail: ivanovskii@ihim.uran.ru [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation)

2013-02-01

Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, Music-Sharp-Sign 194) ternary phase Nb{sub 2}GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb{sub 2}GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (C{sub ij}), bulk modulus (B), compressibility ({beta}), shear modulus (G), Young's modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb{sub 2}GeC was discussed using electron density maps and Bader's charge analysis.

Coincidence orientations of grains in hexagonal materials

International Nuclear Information System (INIS)

Grimmer, H.; Warrington, D.H.

1986-06-01

The connection between the rotation matrix in hexagonal lattice coordinates and an angle-axis quadruple is given. The multiplication law of quadruples is derived. It corresponds to multiplying two matrices and gives the effect of two successive rotations. The relation is given between two quadruples that describe the same relative orientation of two lattices due to their hexagonal symmetry; a unique standard description of the relative orientation is proposed. The restrictions satisfied by rotations generating coincidence site lattices (CSLs) are derived for any value of the axial ratio rho = c/a. It is shown that the law for cubic lattices, where the multiplicity SIGMA of the CSL was equal to the least common denominator of the elements of the rotation matrix, does not always hold for hexagonal lattices. A generalisation of this law to lattices of arbitrary symmetry is given and another, quicker method to determine SIGMA for hexagonal lattices is derived. Finally, convenient algorithms are described for determining bases of the CSL and the DSC lattice. (author)

The effect of pressure on open-framework silicates: elastic behaviour and crystal-fluid interaction

Science.gov (United States)

Gatta, G. D.; Lotti, P.; Tabacchi, G.

2018-02-01

The elastic behaviour and the structural evolution of microporous materials compressed hydrostatically in a pressure-transmitting fluid are drastically affected by the potential crystal-fluid interaction, with a penetration of new molecules through the zeolitic cavities in response to applied pressure. In this manuscript, the principal mechanisms that govern the P-behaviour of zeolites with and without crystal-fluid interaction are described, on the basis of previous experimental findings and computational modelling studies. When no crystal-fluid interaction occurs, the effects of pressure are mainly accommodated by tilting of (quasi-rigid) tetrahedra around O atoms that behave as hinges. Tilting of tetrahedra is the dominant mechanism at low-mid P-regime, whereas distortion and compression of tetrahedra represent the mechanisms which usually dominate the mid-high P regime. One of the most common deformation mechanisms in zeolitic framework is the increase of channels ellipticity. The deformation mechanisms are dictated by the topological configuration of the tetrahedral framework; however, the compressibility of the cavities is controlled by the nature and bonding configuration of the ionic and molecular content, resulting in different unit-cell volume compressibility in isotypic structures. The experimental results pertaining to compression in "penetrating" fluids, and thus with crystal-fluid interaction, showed that not all the zeolites experience a P-induced intrusion of new monoatomic species or molecules from the P-transmitting fluids. For example, zeolites with well-stuffed channels at room conditions (e.g. natural zeolites) tend to hinder the penetration of new species through the zeolitic cavities. Several variables govern the sorption phenomena at high pressure, among those: the "free diameters" of the framework cavities, the chemical nature and the configuration of the extra-framework population, the partial pressure of the penetrating molecule in the

Anisotropic elasticity of silicon and its application to the modelling of X-ray optics

International Nuclear Information System (INIS)

Zhang, Lin; Barrett, Raymond; Cloetens, Peter; Detlefs, Carsten; Sanchez del Rio, Manuel

2014-01-01

Anisotropic elasticity of single-crystal silicon, applications to modelling of a bent X-ray mirror, and thermal deformation of a liquid-nitrogen-cooled monochromator crystal are presented. The crystal lattice of single-crystal silicon gives rise to anisotropic elasticity. The stiffness and compliance coefficient matrix depend on crystal orientation and, consequently, Young’s modulus, the shear modulus and Poisson’s ratio as well. Computer codes (in Matlab and Python) have been developed to calculate these anisotropic elasticity parameters for a silicon crystal in any orientation. These codes facilitate the evaluation of these anisotropy effects in silicon for applications such as microelectronics, microelectromechanical systems and X-ray optics. For mechanically bent X-ray optics, it is shown that the silicon crystal orientation is an important factor which may significantly influence the optics design and manufacturing phase. Choosing the appropriate crystal orientation can both lead to improved performance whilst lowering mechanical bending stresses. The thermal deformation of the crystal depends on Poisson’s ratio. For an isotropic constant Poisson’s ratio, ν, the thermal deformation (RMS slope) is proportional to (1 + ν). For a cubic anisotropic material, the thermal deformation of the X-ray optics can be approximately simulated by using the average of ν 12 and ν 13 as an effective isotropic Poisson’s ratio, where the direction 1 is normal to the optic surface, and the directions 2 and 3 are two normal orthogonal directions parallel to the optical surface. This average is independent of the direction in the optical surface (the crystal plane) for Si(100), Si(110) and Si(111). Using the effective isotropic Poisson’s ratio for these orientations leads to an error in thermal deformation smaller than 5.5%

Anisotropic elasticity of silicon and its application to the modelling of X-ray optics

Energy Technology Data Exchange (ETDEWEB)

Zhang, Lin, E-mail: zhang@esrf.fr; Barrett, Raymond; Cloetens, Peter; Detlefs, Carsten; Sanchez del Rio, Manuel [European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, BP 220, 38043 Grenoble (France)

2014-04-04

Anisotropic elasticity of single-crystal silicon, applications to modelling of a bent X-ray mirror, and thermal deformation of a liquid-nitrogen-cooled monochromator crystal are presented. The crystal lattice of single-crystal silicon gives rise to anisotropic elasticity. The stiffness and compliance coefficient matrix depend on crystal orientation and, consequently, Young’s modulus, the shear modulus and Poisson’s ratio as well. Computer codes (in Matlab and Python) have been developed to calculate these anisotropic elasticity parameters for a silicon crystal in any orientation. These codes facilitate the evaluation of these anisotropy effects in silicon for applications such as microelectronics, microelectromechanical systems and X-ray optics. For mechanically bent X-ray optics, it is shown that the silicon crystal orientation is an important factor which may significantly influence the optics design and manufacturing phase. Choosing the appropriate crystal orientation can both lead to improved performance whilst lowering mechanical bending stresses. The thermal deformation of the crystal depends on Poisson’s ratio. For an isotropic constant Poisson’s ratio, ν, the thermal deformation (RMS slope) is proportional to (1 + ν). For a cubic anisotropic material, the thermal deformation of the X-ray optics can be approximately simulated by using the average of ν{sub 12} and ν{sub 13} as an effective isotropic Poisson’s ratio, where the direction 1 is normal to the optic surface, and the directions 2 and 3 are two normal orthogonal directions parallel to the optical surface. This average is independent of the direction in the optical surface (the crystal plane) for Si(100), Si(110) and Si(111). Using the effective isotropic Poisson’s ratio for these orientations leads to an error in thermal deformation smaller than 5.5%.

Crystallization and properties of Sr-Ba aluminosilicate glass-ceramic matrices

Science.gov (United States)

Bansal, Narottam P.; Hyatt, Mark J.; Drummond, Charles H., III

1991-01-01

Powders of roller quenched (Sr,Ba)O-Al2O3-2SiO2 glasses of various compositions were uniaxially pressed into bars and hot isostatically pressed at 1350 C for 4 hours or cold isostatically pressed and sintered at different temperatures between 800 to 1500 C for 10 or 20 hours. Densities, flexural strengths, and linear thermal expansion were measured for three compositions. The glass transition and crystallization temperatures were determined by Differential Scanning Calorimetry (DSC). The liquidus and crystallization temperature from the melt were measured using high temperature Differential Thermal Analysis (DTA). Crystalline phases formed on heat treatment of the glasses were identified by powder X ray diffraction. In Sr containing glasses, the monoclinic celsian phase always crystallized at temperatures above 1000 C. At lower temperatures, the hexagonal analog formed. The temperature for orthorhombic to hexagonal structural transformation increased monotonically with SrO content, from 327 C for BaO-Al2O3-2SiO2 to 758 C for SrO-Al2O3-2SiO2. These glass powders can be sintered to almost full densities and monoclinic celsian phase at a relatively low temperature of 1100 C.

Self-consistent Modeling of Elastic Anisotropy in Shale

Science.gov (United States)

Kanitpanyacharoen, W.; Wenk, H.; Matthies, S.; Vasin, R.

2012-12-01

Elastic anisotropy in clay-rich sedimentary rocks has increasingly received attention because of significance for prospecting of petroleum deposits, as well as seals in the context of nuclear waste and CO2 sequestration. The orientation of component minerals and pores/fractures is a critical factor that influences elastic anisotropy. In this study, we investigate lattice and shape preferred orientation (LPO and SPO) of three shales from the North Sea in UK, the Qusaiba Formation in Saudi Arabia, and the Officer Basin in Australia (referred to as N1, Qu3, and L1905, respectively) to calculate elastic properties and compare them with experimental results. Synchrotron hard X-ray diffraction and microtomography experiments were performed to quantify LPO, weight proportions, and three-dimensional SPO of constituent minerals and pores. Our preliminary results show that the degree of LPO and total amount of clays are highest in Qu3 (3.3-6.5 m.r.d and 74vol%), moderately high in N1 (2.4-5.6 m.r.d. and 70vol%), and lowest in L1905 (2.3-2.5 m.r.d. and 42vol%). In addition, porosity in Qu3 is as low as 2% while it is up to 6% in L1605 and 8% in N1, respectively. Based on this information and single crystal elastic properties of mineral components, we apply a self-consistent averaging method to calculate macroscopic elastic properties and corresponding seismic velocities for different shales. The elastic model is then compared with measured acoustic velocities on the same samples. The P-wave velocities measured from Qu3 (4.1-5.3 km/s, 26.3%Ani.) are faster than those obtained from L1905 (3.9-4.7 km/s, 18.6%Ani.) and N1 (3.6-4.3 km/s, 17.7%Ani.). By making adjustments for pore structure (aspect ratio) and single crystal elastic properties of clay minerals, a good agreement between our calculation and the ultrasonic measurement is obtained.

Crystallization of the NADH-oxidizing domain of the Na+-translocating NADH:ubiquinone oxidoreductase from Vibrio cholerae

International Nuclear Information System (INIS)

Tao, Minli; Türk, Karin; Diez, Joachim; Grütter, Markus G.; Fritz, Günter; Steuber, Julia

2006-01-01

The FAD domain of the NqrF subunit from the Na + -translocating NADH dehydrogenase from V. cholerae has been purified and crystallized. A complete data set was recorded at 3.1 Å. The Na + -translocating NADH:quinone oxidoreductase (Na + -NQR) from pathogenic and marine bacteria is a respiratory complex that couples the exergonic oxidation of NADH by quinone to the transport of Na + across the membrane. The NqrF subunit oxidizes NADH and transfers the electrons to other redox cofactors in the enzyme. The FAD-containing domain of NqrF has been expressed, purified and crystallized. The purified NqrF FAD domain exhibited high rates of NADH oxidation and contained stoichiometric amounts of the FAD cofactor. Initial crystallization of the flavin domain was achieved by the sitting-drop technique using a Cartesian MicroSys4000 robot. Optimization of the crystallization conditions yielded yellow hexagonal crystals with dimensions of 30 × 30 × 70 µm. The protein mainly crystallizes in long hexagonal needles with a diameter of up to 30 µm. Crystals diffract to 2.8 Å and belong to space group P622, with unit-cell parameters a = b = 145.3, c = 90.2 Å, α = β = 90, γ = 120°

Strength and deformation of shocked diamond single crystals: Orientation dependence

Science.gov (United States)

Lang, J. M.; Winey, J. M.; Gupta, Y. M.

2018-03-01

Understanding and quantifying the strength or elastic limit of diamond single crystals is of considerable scientific and technological importance, and has been a subject of long standing theoretical and experimental interest. To examine the effect of crystalline anisotropy on strength and deformation of shocked diamond single crystals, plate impact experiments were conducted to measure wave profiles at various elastic impact stresses up to ˜120 GPa along [110] and [111] crystal orientations. Using laser interferometry, particle velocity histories and shock velocities in the diamond samples were measured and were compared with similar measurements published previously for shock compression along the [100] direction. Wave profiles for all three orientations showed large elastic wave amplitudes followed by time-dependent inelastic deformation. From the measured wave profiles, the elastic limits were determined under well characterized uniaxial strain loading conditions. The measured elastic wave amplitudes for the [110] and [111] orientations were lower for higher elastic impact stress (stress attained for an elastic diamond response), consistent with the result reported previously for [100] diamond. The maximum resolved shear stress (MRSS) on the {111}⟨110⟩ slip systems was determined for each orientation, revealing significant orientation dependence. The MRSS values for the [100] and [110] orientations (˜33 GPa) are 25%-30% of theoretical estimates; the MRSS value for the [111] orientation is significantly lower (˜23 GPa). Our results demonstrate that the MRSS depends strongly on the stress component normal to the {111} planes or the resolved normal stress (RNS), suggesting that the RNS plays a key role in inhibiting the onset of inelastic deformation. Lower elastic wave amplitudes at higher peak stress and the effect of the RNS are inconsistent with typical dislocation slip mechanisms of inelastic deformation, suggesting instead an inelastic response

Bifurcation theory for hexagonal agglomeration in economic geography

CERN Document Server

Ikeda, Kiyohiro

2014-01-01

This book contributes to an understanding of how bifurcation theory adapts to the analysis of economic geography. It is easily accessible not only to mathematicians and economists, but also to upper-level undergraduate and graduate students who are interested in nonlinear mathematics. The self-organization of hexagonal agglomeration patterns of industrial regions was first predicted by the central place theory in economic geography based on investigations of southern Germany. The emergence of hexagonal agglomeration in economic geography models was envisaged by Krugman. In this book, after a brief introduction of central place theory and new economic geography, the missing link between them is discovered by elucidating the mechanism of the evolution of bifurcating hexagonal patterns. Pattern formation by such bifurcation is a well-studied topic in nonlinear mathematics, and group-theoretic bifurcation analysis is a well-developed theoretical tool. A finite hexagonal lattice is used to express uniformly distri...

Four highly pseudosymmetric and/or twinned structures of d(CGCGCG) ₂ extend the repertoire of crystal structures of Z-DNA

Energy Technology Data Exchange (ETDEWEB)

Luo, Zhipu; Dauter, Zbigniew; Gilski, Miroslaw

2017-10-30

DNA oligomer duplexes containing alternating cytosines and guanines in their sequences tend to form left-handed helices of the Z-DNA type, with the sugar and phosphate backbone in a zigzag conformation and a helical repeat of two successive nucleotides. Z-DNA duplexes usually crystallize as hexagonally arranged parallel helical tubes, with various relative orientations and translation of neighboring duplexes. Four novel high-resolution crystal structures of d(CGCGCG)₂duplexes are described here. They are characterized by a high degree of pseudosymmetry and/or twinning, with three or four independent duplexes differently oriented in a monoclinicP2₁lattice of hexagonal metric. The various twinning criteria give somewhat conflicting indications in these complicated cases of crystal pathology. The details of molecular packing in these crystal structures are compared with other known crystal forms of Z-DNA.

Strong 3D and 1D magnetism in hexagonal Fe-chalcogenides FeS and FeSe vs. weak magnetism in hexagonal FeTe.

Science.gov (United States)

Parker, David S

2017-06-13

We present a comparative theoretical study of the hexagonal forms of the Fe-chalcogenides FeS, FeSe and FeTe with their better known tetragonal forms. While the tetragonal forms exhibit only an incipient antiferromagnetism and experimentally show superconductivity when doped, the hexagonal forms of FeS and FeSe display a robust magnetism. We show that this strong magnetism arises from a van Hove singularity associated with the direct Fe-Fe c-axis chains in the generally more three-dimensional NiAs structure. We also find that hexagonal FeTe is much less magnetic than the other two hexagonal materials, so that unconventional magnetically-mediated superconductivity is possible, although a large T c value is unlikely.

Crystallization of carbohydrate oxidase from Microdochium nivale

International Nuclear Information System (INIS)

Dušková, Jarmila; Dohnálek, Jan; Skálová, Tereza; Østergaard, Lars Henrik; Fuglsang, Claus Crone; Kolenko, Petr; Štěpánková, Andrea; Hašek, Jindřich

2009-01-01

Industrially used carbohydrate oxidase was successfully crystallized in several forms, diffraction data suitable for structural analysis were collected. Microdochium nivale carbohydrate oxidase was produced by heterologous recombinant expression in Aspergillus oryzae, purified and crystallized. The enzyme crystallizes with varying crystal morphologies depending on the crystallization conditions. Several different crystal forms were obtained using the hanging-drop vapour-diffusion method, two of which were used for diffraction measurements. Hexagon-shaped crystals (form I) diffracted to 2.66 Å resolution, with unit-cell parameters a = b = 55.7, c = 610.4 Å and apparent space group P6 2 22. Analysis of the data quality showed almost perfect twinning of the crystals. Attempts to solve the structure by molecular replacement did not give satisfactory results. Recently, clusters of rod-shaped crystals (form II) were grown in a solution containing PEG MME 550. These crystals belonged to the monoclinic system C2, with unit-cell parameters a = 132.9, b = 56.6, c = 86.5 Å, β = 95.7°. Data sets were collected to a resolution of 2.4 Å. The structure was solved by the molecular-replacement method. Model refinement is currently in progress

Crystal phase transition in LixNa1-xGdF4 solid solution nanocrystals - Tuning of optical properties

KAUST Repository

Bański, Mateusz

2014-01-01

The influence of precursor composition on the crystallization of LixNa1-xGdF4 is investigated and discussed. Nanocrystals are prepared from the thermal decomposition of trifluoroacetates in the presence of trioctylphosphine oxide to provide control over particle size. A crystal phase transition from hexagonal to cubic and to tetragonal is observed by increasing lithium trifluoroacetate (Li-TFA) in the solution. Controlling the composition of LixNa1-xGdF4 nanocrystals results in modified crystal field symmetry and emission properties from doped europium (Eu3+) ions. We report that for lithium (Li+) substitution <15%, the hexagonal crystal field is preferred, while the Eu3+ emission is already tuned, whereas at higher Li+ substitution, a phase change takes place and the number of crystalline matrix defects increases which is reflected in the optical properties of Eu3+. From Eu3+ emission properties, the optimum Li+ content is determined to be ∼6.2% in the prepared LixNa1-xGdF4 nanocrystals.

Inserting Stress Analysis of Combined Hexagonal Aluminum Honeycombs

Directory of Open Access Journals (Sweden)

Xiangcheng Li

2016-01-01

Full Text Available Two kinds of hexagonal aluminum honeycombs are tested to study their out-of-plane crushing behavior. In the tests, honeycomb samples, including single hexagonal aluminum honeycomb (SHAH samples and two stack-up combined hexagonal aluminum honeycombs (CHAH samples, are compressed at a fixed quasistatic loading rate. The results show that the inserting process of CHAH can erase the initial peak stress that occurred in SHAH. Meanwhile, energy-absorbing property of combined honeycomb samples is more beneficial than the one of single honeycomb sample with the same thickness if the two types of honeycomb samples are completely crushed. Then, the applicability of the existing theoretical model for single hexagonal honeycomb is discussed, and an area equivalent method is proposed to calculate the crushing stress for nearly regular hexagonal honeycombs. Furthermore, a semiempirical formula is proposed to calculate the inserting plateau stress of two stack-up CHAH, in which structural parameters and mechanics properties of base material are concerned. The results show that the predicted stresses of three kinds of two stack-up combined honeycombs are in good agreement with the experimental data. Based on this study, stress-displacement curve of aluminum honeycombs can be designed in detail, which is very beneficial to optimize the energy-absorbing structures in engineering fields.

Preparation of high-content hexagonal boron nitride composite film and characterization of atomic oxygen erosion resistance

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yu; Li, Min; Gu, Yizhuo; Wang, Shaokai, E-mail: wsk@buaa.edu.cn; Zhang, Zuoguang

2017-04-30

Highlights: • Hexagonal boron nitride nanosheets can be well exfoliated with the help of nanofibrillated cellulose. • A carpet-like rough surface and distortion in crystal structure of h-BN are found in both h-BN film and h-BN/epoxy film after AO exposure. • H-BN/epoxy film exhibits a higher mass loss and erosion yield, different element content changes and chemical oxidations compared with h-BN film. - Abstract: Space aircrafts circling in low earth orbit are suffered from highly reactive atomic oxygen (AO). To shield AO, a flexible thin film with 80 wt.% hexagonal boron nitride (h-BN) and h-BN/epoxy film were fabricated through vacuum filtration and adding nanofibrillated cellulose fibers. H-BN nanosheets were hydroxylated for enhancing interaction in the films. Mass loss and erosion yield at accumulated AO fluence about 3.04 × 10{sup 20} atoms/cm{sup 2} were adopted to evaluate the AO resistance properties of the films. A carpet-like rough surface, chemical oxidations and change in crystal structure of h-BN were found after AO treatment, and the degrading mechanism was proposed. The mass loss and erosion yield under AO attack were compared between h-BN film and h-BN/epoxy film, and the comparison was also done for various types of shielding AO materials. Excellent AO resistance property of h-BN film is shown, and the reasons are analyzed.

Quasi-elastic neutron line broadening in nematic liquid crystals

International Nuclear Information System (INIS)

Cvikl, B.; Dimic, V.; Dusic, M.; Kristof, E.; Srebotnjak, E.

1979-01-01

On the basis of a new random walk torsional oscillations model of the amplitude φ 0 of rigid flat molecules a quasi-elastic neutron line broadening has been calculated and the results compared to the measurements obtained on the sample of cholesteryl propionate. A good agreement was obtained. (author)

Local disorder in mixed crystals as viewed by XRPD

International Nuclear Information System (INIS)

Machavariani, V.Sh.; Voronel, A.; Garber, S.; Rubstein, A.; Rosenberg, Yu.; Frenkel, A. I.; Stern, E.A.

2001-01-01

A correlation between precise X-ray powder diffraction patterns and atomic size mismatch in disordered mixed crystals (alloys and ionic crystals) is observed. The anisotropy of the elastic moduli has been taken into account for evaluation of the strain energy density of the mixed crystals revealed in XRPD measurements

Controllable synthesis of hexagonal ZnO–carbon core–shell microrods and the removal of ZnO to form hexagonal carbon microtubes

Energy Technology Data Exchange (ETDEWEB)

Xiao, Yong, E-mail: xy91007@163.com [Department of Applied Chemistry, South China Agricultural University, Guangzhou 510642 (China); He, Wenqi; Gao, Chuang [Department of Chemistry and Institute of Nanochemistry, Jinan University, Guangzhou 510632 (China); Zheng, Mingtao; Lie, Bingfu; Liu, Xiaotang [Department of Applied Chemistry, South China Agricultural University, Guangzhou 510642 (China); Liu, Yingliang, E-mail: tliuyl@163.com [Department of Applied Chemistry, South China Agricultural University, Guangzhou 510642 (China)

2013-06-15

A simple and efficient approach was developed to produce regular and uniform shaped hexagonal ZnO–C core–shell micro-rods and carbon micro-tubes. A single-source raw material, zinc acetate dihydrate, has been used for the in situ generation of the hexagonal ZnO–C micro-rods in a sealed autoclave system at 500 °C for 12 h without a catalyst. The resulting products were characterized by X-ray powder diffraction, scanning and transmission electron microscopy, energy-dispersive X-ray analysis and room-temperature photoluminescence spectroscopy (PL). The partial or complete carbon coating on the ZnO surfaces plays an important role in modifying the PL properties. Impacting factors including thermolysis temperature, time and dose of the reactant on the evolution of the hexagonal shape were investigated. A possible formation diagram for the materials has been proposed and discussed based on the features of the reaction system. - Highlights: • Hexagonal ZnO–C core–shell microrods were synthesized by the lower temperature decomposition of zinc acetate. • The novel hexagonal carbon microtubes can gain by simply handling with dilute acid. • The partial or complete carbon coating on the ZnO surfaces plays an important role in modifying the PL properties. • A possible formation diagram for the materials has been proposed.

Hydroxyapatite: Vibrational spectra and monoclinic to hexagonal phase transition

Science.gov (United States)

Slepko, Alexander; Demkov, Alexander A.

2015-02-01

Fundamental studies of biomaterials are necessary to deepen our understanding of their degradation and to develop cure for related illnesses. Biomineral hydroxyapatite Ca10(PO4)6(OH)2 is the main mineral constituent of mammal bone, and its synthetic analogues are used in biomedical applications. The mineral can be found in either hexagonal or monoclinic form. The transformation between these two phases is poorly understood, but knowing its mechanism may be critical to reversing processes in bone related to aging. Using density functional theory, we investigate the mechanisms of the phase transformation and estimate the transition temperature to be 680 K in fair agreement with the experimental temperature of 470 K. We also report the heat capacity of hydroxyapatite and a peculiarity in its phonon dispersion that might allow for non-destructive measurements of the crystal composition with applications in preventive medical screening for bone mineral loss.

Characterization of the secondary flow in hexagonal ducts

Science.gov (United States)

Marin, O.; Vinuesa, R.; Obabko, A. V.; Schlatter, P.

2016-12-01

In this work we report the results of DNSs and LESs of the turbulent flow through hexagonal ducts at friction Reynolds numbers based on centerplane wall shear and duct half-height Reτ,c ≃ 180, 360, and 550. The evolution of the Fanning friction factor f with Re is in very good agreement with experimental measurements. A significant disagreement between the DNS and previous RANS simulations was found in the prediction of the in-plane velocity, and is explained through the inability of the RANS model to properly reproduce the secondary flow present in the hexagon. The kinetic energy of the secondary flow integrated over the cross-sectional area yz decreases with Re in the hexagon, whereas it remains constant with Re in square ducts at comparable Reynolds numbers. Close connection between the values of Reynolds stress u w ¯ on the horizontal wall close to the corner and the interaction of bursting events between the horizontal and inclined walls is found. This interaction leads to the formation of the secondary flow, and is less frequent in the hexagon as Re increases due to the 120∘ aperture of its vertex, whereas in the square duct the 90∘ corner leads to the same level of interaction with increasing Re. Analysis of turbulence statistics at the centerplane and the azimuthal variance of the mean flow and the fluctuations shows a close connection between hexagonal ducts and pipe flows, since the hexagon exhibits near-axisymmetric conditions up to a distance of around 0.15DH measured from its center. Spanwise distributions of wall-shear stress show that in square ducts the 90∘ corner sets the location of a high-speed streak at a distance zv+≃50 from it, whereas in hexagons the 120∘ aperture leads to a shorter distance of zv+≃38 . At these locations the root mean square of the wall-shear stresses exhibits an inflection point, which further shows the connections between the near-wall structures and the large-scale motions in the outer flow.

Temperature effect on elastic properties of yttrium ferrite garnet Y3Fe5O12

International Nuclear Information System (INIS)

Burenkov, Yu.A.; Nikanorov, S.P.

2002-01-01

One studied temperature dependence of all independent elastic constants describing comprehensively elastic anisotropy of yttrium ferrite garnet within temperature wide range covering T c . One measured the Young modules for [100] and [110] crystallographic directions and the module of shift for [100] direction of specially pure single crystal of yttrium ferrite garnet within 20-600 deg C temperature range. One analyzed behavior of elastic modules and of elastic anisotropy factor near the critical temperature of magnetic phase transition [ru

Strong 3D and 1D magnetism in hexagonal Fe-chalcogenides FeS and FeSe vs. weak magnetism in hexagonal FeTe

Energy Technology Data Exchange (ETDEWEB)

Parker, David S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2017-06-13

We present a comparative theoretical study of the hexagonal forms of the Fe-chalcogenides FeS, FeSe and FeTe with their better known tetragonal forms. While the tetragonal forms exhibit only an incipient antiferromagnetism and experimentally show superconductivity when doped, the hexagonal forms of FeS and FeSe display a robust magnetism. We show that this strong magnetism arises from a van Hove singularity associated with the direct Fe-Fe c-axis chains in the generally more three-dimensional NiAs structure. We also find that hexagonal FeTe is much less magnetic than the other two hexagonal materials, so that unconventional magnetically-mediated superconductivity is possible, although a large T_c value is unlikely.

Luminescent properties of stabled hexagonal phase Sr1-xBaxAl2O4:Eu2+ (x=0.37-0.70)

International Nuclear Information System (INIS)

Wu Qiaoli; Liu Zhen; Jiao Huan

2009-01-01

Stabled hexagonal phase Sr 1-x Ba x Al 2 O 4 :Eu 2+ (x=0.37-0.70) was prepared by solid-state method. Result revealed that the structure behavior of the SrAl 2 O 4 :Eu 2+ calcined at 1350 deg. C in a reducing atmosphere for 5 h strongly depended on the Ba 2+ concentration. With increasing Ba 2+ concentration, a characteristic hexagonal phase can be observed. When 37-70% of the strontium is replaced by barium, the structure of the prepared sample is pure hexagonal. Photoluminescence and excitation spectra of the samples with different x and doped with 2% Eu 2+ were investigated. Changes in the emission spectra were observed in the two different phases. The green emission at 505 nm from Eu 2+ was found to be quite strong in the hexagonal phase. The intensity and peak position of the green luminescence from Eu 2+ changed with increasing content of Ba 2+ . The strongest green emission was obtained from Sr 0.61 Ba 0.37 Al 2 O 4 :Eu 2+ . The decay characteristics of Sr 1-x Ba x Al 2 O 4 :Eu 2+ (x=0.37-0.70) showed that the life times also varied with the value of x. Furthermore, the emission colors and decay times varying with x could be ascribed to the variation of crystal lattice.

Field dependence of the electron drift velocity along the hexagonal axis of 4H-SiC

Energy Technology Data Exchange (ETDEWEB)

Ivanov, P. A., E-mail: Pavel.Ivanov@mail.ioffe.ru; Potapov, A. S.; Samsonova, T. P.; Grekhov, I. V. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation)

2016-07-15

The forward current–voltage characteristics of mesa-epitaxial 4H-SiC Schottky diodes are measured in high electric fields (up to 4 × 10{sup 5} V/cm) in the n-type base region. A semi-empirical formula for the field dependence of the electron drift velocity in 4H-SiC along the hexagonal axis of the crystal is derived. It is shown that the saturated drift velocity is (1.55 ± 0.05) × 10{sup 7} cm/s in electric fields higher than 2 × 10{sup 5} V/cm.

Modelling and simulation of multi-phase effects on X-ray elasticity constants

CERN Document Server

Freour, S; Guillen, R; François, M X

2003-01-01

This paper deals with the calculation of X-ray Elasticity Constants (XEC) of phases embedded in multi-phase polycrystals. A three scales (macroscopic, pseudo-macroscopic, mesoscopic) model based on the classical self-consistent formalism is developed in order to analyse multi-phase effects on XEC values. Simulations are performed for cubic or hexagonal crystallographic structure phases embedded in several two-phases materials. In fact, it is demonstrated that XEC vary with the macroscopic stiffness of the whole polycrystal. In consequence, the constants of one particular phase depend on the elastic behaviour and the volume fraction of all the phases constituting the material. Now, XEC play a leading role in pseudo-macroscopic stresses determination by X-Ray Diffraction (XRD) methods. In this work, a quantitative analysis of the multi-phase effects on stresses determination by XRD methods was performed. Numerical results will be compared and discussed. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

Anisotropic Hexagonal Boron Nitride Nanomaterials - Synthesis and Applications

Energy Technology Data Exchange (ETDEWEB)

Han,W.Q.

2008-08-01

Boron nitride (BN) is a synthetic binary compound located between III and V group elements in the Periodic Table. However, its properties, in terms of polymorphism and mechanical characteristics, are rather close to those of carbon compared with other III-V compounds, such as gallium nitride. BN crystallizes into a layered or a tetrahedrally linked structure, like those of graphite and diamond, respectively, depending on the conditions of its preparation, especially the pressure applied. Such correspondence between BN and carbon readily can be understood from their isoelectronic structures [1, 2]. On the other hand, in contrast to graphite, layered BN is transparent and is an insulator. This material has attracted great interest because, similar to carbon, it exists in various polymorphic forms exhibiting very different properties; however, these forms do not correspond strictly to those of carbon. Crystallographically, BN is classified into four polymorphic forms: Hexagonal BN (h-BN) (Figure 1(b)); rhombohedral BN (r-BN); cubic BN (c-BN); and wurtzite BN (w-BN). BN does not occur in nature. In 1842, Balmain [3] obtained BN as a reaction product between molten boric oxide and potassium cyanide under atmospheric pressure. Thereafter, many methods for its synthesis were reported. h-BN and r-BN are formed under ambient pressure. c-BN is synthesized from h-BN under high pressure at high temperature while w-BN is prepared from h-BN under high pressure at room temperature [1]. Each BN layer consists of stacks of hexagonal plate-like units of boron and nitrogen atoms linked by SP{sup 2} hybridized orbits and held together mainly by Van der Waals force (Fig 1(b)). The hexagonal polymorph has two-layered repeating units: AA'AA'... that differ from those in graphite: ABAB... (Figure 1(a)). Within the layers of h-BN there is coincidence between the same phases of the hexagons, although the boron atoms and nitrogen atoms are alternatively located along the c

Crystals of Janus colloids at various interaction ranges

Energy Technology Data Exchange (ETDEWEB)

Preisler, Z. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy); Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands); Vissers, T. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy); SUPA and School of Physics and Astronomy, The University of Edinburgh, James Clerk Maxwell Building, Peter Guthrie Tait Road, Edinburgh EH9 3FD (United Kingdom); Smallenburg, F. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy); Institut für Theoretische Physik II: Weiche Materie, Heinrich-Heine-Universität Düsseldorf, Universitätsstr. 1, 40225 Düsseldorf (Germany); Sciortino, F. [Dipartimento di Fisica, Università di Roma “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma (Italy)

2016-08-14

We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete with the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.

Crystals of Janus colloids at various interaction ranges

International Nuclear Information System (INIS)

Preisler, Z.; Vissers, T.; Smallenburg, F.; Sciortino, F.

2016-01-01

We investigate the effect of interaction range on the phase behaviour of Janus particles with a Kern-Frenkel potential. Specifically, we study interaction ranges Δ = 0.1σ, 0.3σ, 0.4σ, 0.5σ with σ the particle diameter, and use variable box shape simulations to predict crystal structures. We found that changing the interaction range beyond 0.2σ drastically increases the variety of possible crystal structures. In addition to close-packed structures, we find body-centered tetragonal and AA-stacked hexagonal crystals, as well as several lamellar crystals. For long interaction ranges and low temperatures, we also observe an extremely large number of metastable structures which compete with the thermodynamically stable ones. These competing structures hinder the detection of the lowest-energy crystal structures, and are also likely to interfere with the spontaneous formation of the ground-state structure. Finally, we determine the gas-liquid coexistence curves for several interaction ranges, and observe that these are metastable with respect to crystallization.

High figure of merit ultra-compact 3-channel parallel-connected photonic crystal mini-hexagonal-H1 defect microcavity sensor array

Science.gov (United States)

Wang, Chunhong; Sun, Fujun; Fu, Zhongyuan; Ding, Zhaoxiang; Wang, Chao; Zhou, Jian; Wang, Jiawen; Tian, Huiping

2017-08-01

In this paper, a photonic crystal (PhC) butt-coupled mini-hexagonal-H1 defect (MHHD) microcavity sensor is proposed. The MHHD microcavity is designed by introducing six mini-holes into the initial H1 defect region. Further, based on a well-designed 1 ×3 PhC Beam Splitter and three optimal MHHD microcavity sensors with different lattice constants (a), a 3-channel parallel-connected PhC sensor array on monolithic silicon on insulator (SOI) is proposed. Finite-difference time-domain (FDTD) simulations method is performed to demonstrate the high performance of our structures. As statistics show, the quality factor (Q) of our optimal MHHD microcavity attains higher than 7×104, while the sensitivity (S) reaches up to 233 nm/RIU(RIU = refractive index unit). Thus, the figure of merit (FOM) >104 of the sensor is obtained, which is enhanced by two orders of magnitude compared to the previous butt-coupled sensors [1-4]. As for the 3-channel parallel-connected PhC MHHD microcavity sensor array, the FOMs of three independent MHHD microcavity sensors are 8071, 8250 and 8250, respectively. In addition, the total footprint of the proposed 3-channel parallel-connected PhC sensor array is ultra-compactness of 12.5 μm ×31 μm (width × length). Therefore, the proposed high FOM sensor array is an ideal platform for realizing ultra-compact highly parallel refractive index (RI) sensing.

Elastic wave from fast heavy ion irradiation on solids

CERN Document Server

Kambara, T; Kanai, Y; Kojima, T M; Nanai, Y; Yoneda, A; Yamazaki, Y

2002-01-01

To study the time-dependent mechanical effects of fast heavy ion irradiations, we have irradiated various solids by a short-bunch beam of 95 MeV/u Ar ions and observed elastic waves generated in the bulk. The irradiated targets were square-shaped plates of poly-crystals of metals (Al and Cu), invar alloy, ceramic (Al sub 2 O sub 3), fused silica (SiO sub 2) and single crystals of KC1 and LiF with a thickness of 10 mm. The beam was incident perpendicular to the surface and all ions were stopped in the target. Two piezo-electric ultrasonic sensors were attached to the surface of the target and detected the elastic waves. The elastic waveforms as well as the time structure and intensity of the beam bunch were recorded for each shot of a beam bunch. The sensor placed opposite to the beam spot recorded a clear waveform of the longitudinal wave across the material, except for the invar and fused silica targets. From its propagation time along with the sound velocity and the thickness of the target, the depth of the...

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-07-15

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

One-Dimensional Mass-Spring Chains Supporting Elastic Waves with Non-Conventional Topology

Directory of Open Access Journals (Sweden)

2016-04-01

Full Text Available There are two classes of phononic structures that can support elastic waves with non-conventional topology, namely intrinsic and extrinsic systems. The non-conventional topology of elastic wave results from breaking time reversal symmetry (T-symmetry of wave propagation. In extrinsic systems, energy is injected into the phononic structure to break T-symmetry. In intrinsic systems symmetry is broken through the medium microstructure that may lead to internal resonances. Mass-spring composite structures are introduced as metaphors for more complex phononic crystals with non-conventional topology. The elastic wave equation of motion of an intrinsic phononic structure composed of two coupled one-dimensional (1D harmonic chains can be factored into a Dirac-like equation, leading to antisymmetric modes that have spinor character and therefore non-conventional topology in wave number space. The topology of the elastic waves can be further modified by subjecting phononic structures to externally-induced spatio-temporal modulation of their elastic properties. Such modulations can be actuated through photo-elastic effects, magneto-elastic effects, piezo-electric effects or external mechanical effects. We also uncover an analogy between a combined intrinsic-extrinsic systems composed of a simple one-dimensional harmonic chain coupled to a rigid substrate subjected to a spatio-temporal modulation of the side spring stiffness and the Dirac equation in the presence of an electromagnetic field. The modulation is shown to be able to tune the spinor part of the elastic wave function and therefore its topology. This analogy between classical mechanics and quantum phenomena offers new modalities for developing more complex functions of phononic crystals and acoustic metamaterials.

Elastic models for the non-Arrhenius relaxation time of glass-forming liquids

DEFF Research Database (Denmark)

Dyre, Jeppe

We first review the phenomenology of viscous liquids and the standard models used for explaining the non-Arrhenius average relaxation time. Then the focus is turned to the so-called elastic models, arguing that these models are all equivalent in the Einstein approximation (where the short-time...... elastic properties are all determined by just one effective, temperature-dependent force constant). We finally discuss the connection between the elastic models and two well-established research fields of condensed-matter physics: point defects in crystals and solid-state diffusion....

Elastic models for the Non-Arrhenius Relaxation Time of Glass-Forming Liquids

DEFF Research Database (Denmark)

Dyre, J. C.

2006-01-01

We first review the phenomenology of viscous liquids and the standard models used for explaining the non-Arrhenius average relaxation time. Then the focus is turned to the so-called elastic models, arguing that these models are all equivalent in the Einstein approximation (where the short-time...... elastic properties are all determined by just one effective, temperature-dependent force constant). We finally discuss the connection between the elastic models and two well-established research fields of condensed-matter physics: point defects in crystals and solid-state diffusion....

A novel model for smectic liquid crystals: Elastic anisotropy and response to a steady-state flow.

Science.gov (United States)

Püschel-Schlotthauer, Sergej; Meiwes Turrión, Victor; Stieger, Tillmann; Grotjahn, Robin; Hall, Carol K; Mazza, Marco G; Schoen, Martin

2016-10-28

By means of a combination of equilibrium Monte Carlo and molecular dynamics simulations and nonequilibrium molecular dynamics we investigate the ordered, uniaxial phases (i.e., nematic and smectic A) of a model liquid crystal. We characterize equilibrium behavior through their diffusive behavior and elastic properties. As one approaches the equilibrium isotropic-nematic phase transition, diffusion becomes anisotropic in that self-diffusion D ⊥ in the direction orthogonal to a molecule's long axis is more hindered than self-diffusion D ∥ in the direction parallel to that axis. Close to nematic-smectic A phase transition the opposite is true, D ∥ flow depending on whether the convective velocity is parallel or orthogonal to the plane of smectic layers. We find that in Poiseuille-like flow the viscosity of the smectic A phase is higher than in plug flow. This can be rationalized via the velocity-field component in the direction of the flow. In a sufficiently strong flow these smectic layers are not destroyed but significantly bent.

The Strength of Binary Junctions in Hexagonal Close-Packed Crystals

Science.gov (United States)

2014-03-01

equilib- rium, on either slip plane, the dislocation on that plane intersects both triple points at the same angle with the junc- tion line, regardless...electronic properties of threading dislocations in wide band-gap gallium nitride (a wurtzite crystal structure consisting of two interpenetrating hcp...yield surface was composed of individual points , it pro- vided insight on the resistance of the lock to breaking as a result of the applied stresses. Via

Crystallization behavior of Zr62Al8Ni13Cu17 Metallic Glass

Directory of Open Access Journals (Sweden)

Jo Mi Sun

2017-06-01

Full Text Available The crystallization behavior has been studied in Zr62Al8Ni13Cu17 metallic glass alloy. The Zr62Al8Ni13Cu17 metallic glass crystallized through two steps. The fcc Zr2Ni phase transformed from the amorphous matrix during first crystallization and then the Zr2Ni and residual amorphous matrix transformed into a mixture of tetragonal Zr2Cu and hexagonal Zr6Al2Ni phases. Johnson-Mehl-Avrami analysis of isothermal transformation data suggested that the formation of crystalline phase is primary crystallization by diffusion-controlled growth.

Lateral stress-induced propagation characteristics in photonic crystal fibres

Institute of Scientific and Technical Information of China (English)

Tian Hong-Da; Yu Zhong-Yuan; Han Li-Hong; Liu Yu-Min

2009-01-01

Using the finite element method, this paper investigates lateral stress-induced propagation characteristics in a pho-tonic crystal fibre of hexagonal symmetry. The results of simulation show the strong stress dependence of effective index of the fundamental guided mode, phase modal birefringence and confinement loss. It also finds that the contribution of the geometrical effect that is related only to deformation of the photonic crystal fibre and the stress-related contribution to phase modal birefringence and confinement loss are entirely different. Furthermore, polarization-dependent stress sensitivity of confinement loss is proposed in this paper.

Glider-based computing in reaction-diffusion hexagonal cellular automata

International Nuclear Information System (INIS)

Adamatzky, Andrew; Wuensche, Andrew; De Lacy Costello, Benjamin

2006-01-01

A three-state hexagonal cellular automaton, discovered in [Wuensche A. Glider dynamics in 3-value hexagonal cellular automata: the beehive rule. Int J Unconvention Comput, in press], presents a conceptual discrete model of a reaction-diffusion system with inhibitor and activator reagents. The automaton model of reaction-diffusion exhibits mobile localized patterns (gliders) in its space-time dynamics. We show how to implement the basic computational operations with these mobile localizations, and thus demonstrate collision-based logical universality of the hexagonal reaction-diffusion cellular automaton

Kink structures induced in nickel-based single crystal superalloys by high-Z element migration

Energy Technology Data Exchange (ETDEWEB)

Sun, Fei; Zhang, Jianxin [Key Laboratory for Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Mao, Shengcheng [Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124 (China); Jiang, Ying [Center of Electron Microscopy and State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Feng, Qiang [National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China); State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China); Shen, Zhenju; Li, Jixue; Zhang, Ze [Center of Electron Microscopy and State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Han, Xiaodong [Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124 (China)

2015-01-05

Highlights: • Innovative kink structures generate at the γ/γ′ interfaces in the crept superalloy. • Clusters of heavy elements congregate at the apex of the kinks. • Dislocation core absorbs hexagonal structural high-Z elements. - Abstract: Here, we investigate a new type of kink structure that is found at γ/γ′ interfaces in nickel-based single crystal superalloys. We studied these structures at the atomic and elemental level using aberration corrected high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). The core of the dislocation absorbs high-Z elements (i.e., Co and Re) that adopt hexagonal arrangements, and it extrudes elements (i.e., Ni and Al) that adopt face centered cubic (fcc) structures. High-Z elements (i.e., Ta and W) and Cr, which is a low-Z element, are stabilized in body centered cubic (bcc) arrangements; Cr tends to behave like Re. High-Z elements, which migrate and adopt a hexagonal structure, induce kink formation at γ/γ′ interfaces. This process must be analyzed to fully understand the kinetics and dynamics of creep in nickel-based single crystal superalloys.

2D director calculation for liquid crystal optical phased array

International Nuclear Information System (INIS)

Xu, L; Zhang, J; Wu, L Y

2005-01-01

A practical numerical model for a liquid crystal cell is set up based on the geometrical structure of liquid crystal optical phased arrays. Model parameters include width and space of electrodes, thickness of liquid crystal layer, alignment layers and glass substrates, pre-tilted angles, dielectric constants, elastic constants and so on. According to electrostatic field theory and Frank-Oseen elastic continuum theory, 2D electric potential distribution and 2D director distribution are calculated by means of the finite difference method on non-uniform grids. The influence of cell sizes on director distribution is analyzed. The fringe field effect between electrodes is also discussed

Systematic study of the elastic properties of Mn3AC antiperovskite with A = Zn, Al, Ga, In, Tl, Ge and Sn

International Nuclear Information System (INIS)

Medkour, Y.; Roumili, A.; Maouche, D.; Saoudi, A.; Louail, L.

2012-01-01

Highlights: ► Single crystal elastic constants C 11 , C 12 and C 44 were calculated. ► Elastic moduli for polycrystalline aggregate were obtained. ► Increasing the atomic number of A element reduces B, G′, Y and v. ► Mn 3 AlC has a high melting point and light weight. - Abstract: First principle calculations were made to investigate the elastic properties of Mn 3 AC antiperovskites, A = Zn, Al, Ga, In, Tl, Ge and Sn. The estimated equilibrium lattice parameters are in agreement with the experimental ones. From the single crystal elastic constants we have calculated the polycrystalline elastic moduli: the bulk modulus B, shear modulus G, tetragonal shear modulus G′, Young’s modulus Y, Cauchy’s pressure CP, Poisson’s ratio v, elastic anisotropy factor and Pugh’s criterion G/B. Using Debye’s approximation we have deduced the elastic wave velocities and Debye’s temperature.

Purification, crystallization and preliminary X-ray diffraction analysis of the seryl-tRNA synthetase from Candida albicans

International Nuclear Information System (INIS)

Rocha, Rita; Barbosa Pereira, Pedro José; Santos, Manuel A. S.; Macedo-Ribeiro, Sandra

2010-01-01

The seryl-tRNA synthetase from C. albicans was crystallized by the sitting-drop vapour-diffusion method using ammonium sulfate as precipitant. The crystals belonged to the hexagonal space group P6 1 22 and diffraction data were collected to 2.0 Å resolution at a synchrotron source. The seryl-tRNA synthetase (SerRS) from Candida albicans exists naturally as two isoforms resulting from ambiguity in the natural genetic code. Both enzymes were crystallized by the sitting-drop vapour-diffusion method using 3.2–3.4 M ammonium sulfate as precipitant. The crystals belonged to the hexagonal space group P6 1 22 and contained one monomer per asymmetric unit, despite the synthetase existing as a homodimer (with a molecular weight of ∼116 kDa) in solution. Diffraction data were collected to 2.0 Å resolution at a synchrotron source and the crystal structures of unliganded SerRS and of its complexes with ATP and with a seryl-adenylate analogue were solved by molecular replacement. The structure of C. albicans SerRS represents the first reported structure of a eukaryotic cytoplasmic SerRS

In pursuit of the rhabdophane crystal structure: from the hydrated monoclinic LnPO{sub 4}.0.667H{sub 2}O to the hexagonal LnPO{sub 4} (Ln = Nd, Sm, Gd, Eu and Dy)

Energy Technology Data Exchange (ETDEWEB)

Mesbah, Adel, E-mail: adel.mesbah@cea.fr [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Clavier, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Elkaim, Erik [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Szenknect, Stéphanie; Dacheux, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France)

2017-05-15

The dehydration process of the hydrated rhabdophane LnPO{sub 4}.0.667H{sub 2}O (Ln = La to Dy) was thoroughly studied over the combination of in situ high resolution synchrotron powder diffraction and TGA experiments. In the case of SmPO{sub 4}.0.667H{sub 2}O (monoclinic, C2), a first dehydration step was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2) with Z =12 and a =17.6264(1) Å, b =6.9704(1) Å, c =12.1141(1) Å, β=133.74(1) °, V =1075.33(1) Å{sup 3}. In agreement with the TGA and dilatometry experiments, all the water molecules were evacuated above 220 °C yielding to the anhydrous form, which crystallizes in the hexagonal P3{sub 1}21 space group with a =7.0389(1) Å, c =6.3702(1) Å and V =273.34(1) Å{sup 3}. This study was extended to selected LnPO{sub 4}.0.667H{sub 2}O samples (Ln= Nd, Gd, Eu, Dy) and the obtained results confirmed the existence of two dehydration steps before the stabilization of the anhydrous form, with the transitory formation of LnPO{sub 4}.0.5H{sub 2}O. - Graphical abstract: The dehydration process of the rhabdophane SmPO{sub 4}.0.667H{sub 2}O was studied over combination of in situ high resolution synchrotron powder diffraction and TGA techniques, a first dehydration was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2). Then above 220 °C, the anhydrous form of the rhabdophane SmPO{sub 4} was stabilized and crystallizes in the hexagonal P3{sub 1}21 space group. - Highlights: • In situ synchrotron powder diffraction was carried out during the dehydration of the rhabdopahe LnPO{sub 4}.0.667H{sub 2}O. • The heat of the rhabdophane LnPO{sub 4}.0.667H{sub 2}O leads to LnPO{sub 4}.0.5H{sub 2}O then to anhydrous rhabdophane LnPO{sub 4}. • LnPO{sub 4}.0.5H{sub 2}O (monoclinic, C2) and LnPO{sub 4} (Hexagonal, P3{sub 1}21) were solved over the use of direct methods.

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires

KAUST Repository

Wang, Ping

2015-12-22

Lattice-polarity-driven epitaxy of hexagonal semiconductor nanowires (NWs) is demonstrated on InN NWs. In-polarity InN NWs form typical hexagonal structure with pyramidal growth front, whereas N-polarity InN NWs slowly turn to the shape of hexagonal pyramid and then convert to an inverted pyramid growth, forming diagonal pyramids with flat surfaces and finally coalescence with each other. This contrary growth behavior driven by lattice-polarity is most likely due to the relatively lower growth rate of the (0001 ̅) plane, which results from the fact that the diffusion barriers of In and N adatoms on the (0001) plane (0.18 and 1.0 eV, respectively) are about two-fold larger in magnitude than those on the (0001 ̅) plane (0.07 and 0.52 eV), as calculated by first-principles density functional theory (DFT). The formation of diagonal pyramids for the N-polarity hexagonal NWs affords a novel way to locate quantum dot in the kink position, suggesting a new recipe for the fabrication of dot-based devices.

Optimal determination of the elastic constants of composite materials from ultrasonic wave-speed measurements

Science.gov (United States)

Castagnède, Bernard; Jenkins, James T.; Sachse, Wolfgang; Baste, Stéphane

1990-03-01

A method is described to optimally determine the elastic constants of anisotropic solids from wave-speeds measurements in arbitrary nonprincipal planes. For such a problem, the characteristic equation is a degree-three polynomial which generally does not factorize. By developing and rearranging this polynomial, a nonlinear system of equations is obtained. The elastic constants are then recovered by minimizing a functional derived from this overdetermined system of equations. Calculations of the functional are given for two specific cases, i.e., the orthorhombic and the hexagonal symmetries. Some numerical results showing the efficiency of the algorithm are presented. A numerical method is also described for the recovery of the orientation of the principal acoustical axes. This problem is solved through a double-iterative numerical scheme. Numerical as well as experimental results are presented for a unidirectional composite material.

Cloning, expression, purification, crystallization and preliminary crystallographic studies of UgdG, an UDP-glucose dehydrogenase from Sphingomonas elodea ATCC 31461

International Nuclear Information System (INIS)

Rocha, Joana; Granja, Ana Teresa; Sá-Correia, Isabel; Fialho, Arsénio; Frazão, Carlos

2009-01-01

Crystals of S. elodea ATCC 31461 UDP-glucose dehydrogenase (EC 1.1.1.22) were obtained in space groups P622 and P4 3 2 1 2 and diffracted to 2.4 and 3.4 Å resolution, respectively. Gellan gum, a commercial gelling agent produced by Sphingomonas elodea ATCC 31461, is a high-value microbial exopolysaccharide. UDP-glucose dehydrogenase (UGD; EC 1.1.1.22) is responsible for the NAD-dependent twofold oxidation of UDP-glucose to UDP-glucuronic acid, one of the key components for gellan biosynthesis. S. elodea ATCC 31461 UGD, termed UgdG, was cloned, expressed, purified and crystallized in native and SeMet-derivatized forms in hexagonal and tetragonal space groups, respectively; the crystals diffracted X-rays to 2.40 and 3.40 Å resolution, respectively. Experimental phases were obtained for the tetragonal SeMet-derivatized crystal form by a single-wavelength anomalous dispersion experiment. This structure was successfully used as a molecular-replacement probe for the hexagonal crystal form of the native protein

Crystallization and preliminary crystallographic analysis of mannosyl-3-phosphoglycerate synthase from Rubrobacter xylanophilus

International Nuclear Information System (INIS)

Sá-Moura, Bebiana; Albuquerque, Luciana; Empadinhas, Nuno; Costa, Milton S. da; Pereira, Pedro José Barbosa; Macedo-Ribeiro, Sandra

2008-01-01

The enzyme mannosyl-3-phosphoglycerate synthase from R. xylanophilus has been expressed, purified and crystallized. The crystals belong to the hexagonal space group P6 5 22 and diffract to 2.2 Å resolution. Rubrobacter xylanophilus is the only Gram-positive bacterium known to synthesize the compatible solute mannosylglycerate (MG), which is commonly found in hyperthermophilic archaea and some thermophilic bacteria. Unlike the salt-dependent pattern of accumulation observed in (hyper)thermophiles, in R. xylanophilus MG accumulates constitutively. The synthesis of MG in R. xylanophilus was tracked from GDP-mannose and 3-phosphoglycerate, but the genome sequence of the organism failed to reveal any of the genes known to be involved in this pathway. The native enzyme was purified and its N-terminal sequence was used to identify the corresponding gene (mpgS) in the genome of R. xylanophilus. The gene encodes a highly divergent mannosyl-3-phosphoglycerate synthase (MpgS) without relevant sequence homology to known mannosylphosphoglycerate synthases. In order to understand the specificity and enzymatic mechanism of this novel enzyme, it was expressed in Escherichia coli, purified and crystallized. The crystals thus obtained belonged to the hexagonal space group P6 5 22 and contained two protein molecules per asymmetric unit. The structure was solved by SIRAS using a mercury derivative

A Computational Study of the Growth of Hexagonal Ice

Science.gov (United States)

Fulford, Maxwell; Salvalaglio, Matteo; Parrinello, Michele; Molteni, Carla

Hexagonal ice (Ih) has two distinct crystallographic surfaces; a basal and prism surface. At low vapour pressures, Ih forms thin plates and elongated prisms, depending on the temperature. The macroscopic shape depends on the relative rate of growth of the basal and prism surfaces. The aim of our research is to estimate the relative rate of growth of the two surfaces for a range of temperatures and ultimately predict the shape of Ih, using computer simulations. Our simulations show the well-know phenomenon that the surface of ice lowers its interfacial free energy by forming a stable quasi-liquid layer (QLL). The QLL mediates crystal growth and has a thickness which varies with temperature and crystallographic surface. We use a combination of Molecular Dynamics and Metadynamics to study how the interfacial structure at the ice/quasi-liquid and quasi-liquid/vapour interfaces influence the adsorption potential, surface transport properties and growth shape..

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

Science.gov (United States)

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-04-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained.

Unifying the criteria of elastic stability of solids

International Nuclear Information System (INIS)

Wang Hao; Li Mo

2012-01-01

The elastic stability criterion formulated by Born is based on the convexity requirement of the equilibrium free energy F of a stress-free crystal under small strain fluctuation, that demands the elastic constant tensor C to be positive definite, |C| > 0. For a crystal subject to an external stress, Hill specifies that for the crystal to be stable, the difference between its internal energy change δE and the work done to the system δW must be positive, i.e. δE - δW > 0. Polanyi, Frenkel, and Orowan proposed a different stability criterion based on stress increment for a loaded system, τ(ε + Δε) - τ(ε) > 0 until the limit is reached at dτ/dε = 0. Although known empirically, the formal connection between the different criteria has not been established rigorously. Using finite deformation theory, we show quite simply that the different formulations of the stability criteria originate from the same necessary condition for the convexity of the free energy of the system subject to external loading, f = F - W. However, in practice caution must be taken in implementation of the different criteria; they may lead to quite different results, especially when stability bifurcation occurs. (paper)

Atomic scale modeling of twinning in hexagonal metals: germination and migration of disconnections in zirconium, titanium and magnesium

International Nuclear Information System (INIS)

Mackain, Olivier

2017-01-01

We perform an atomic scale study of twinning in three hexagonal close packed metals: zirconium, titanium and magnesium. For that, we use two energetic models, an empirical potential suited for the study of zirconium and ab initio calculations in order to compare the three metals. The study of perfect twin boundaries shows that their surface energies are not relevant to predict which twin system is going to activate experimentally. We study nucleation and then migration of disconnections, that is to say interfacial dislocations whose glide along twin plane leads to twin thickening. We show that disconnections nucleation, rather than their migration, is the rate limiting step of twin thickening. In particular, by developing a coupling with elastic theory, we extract the core energies of each disconnection. With this method we prove that for a given twin system, the disconnection with the lowest formation energy is always the one compatible with twin mode observed experimentally, even if its elastic energy is higher. Finally, we construct the preliminary elements of a model considering the effect of stress on nucleation of disconnection. (author) [fr

Nonlocal elasticity tensors in dislocation and disclination cores

International Nuclear Information System (INIS)

Taupin, V.; Gbemou, K.; Fressengeas, C.; Capolungo, L.

2017-01-01

We introduced nonlocal elastic constitutive laws for crystals containing defects such as dislocations and disclinations. Additionally, the pointwise elastic moduli tensors adequately reflect the elastic response of defect-free regions by relating stresses to strains and couple-stresses to curvatures, elastic cross-moduli tensors relating strains to couple-stresses and curvatures to stresses within convolution integrals are derived from a nonlocal analysis of strains and curvatures in the defects cores. Sufficient conditions are derived for positive-definiteness of the resulting free energy, and stability of elastic solutions is ensured. The elastic stress/couple stress fields associated with prescribed dislocation/disclination density distributions and solving the momentum and moment of momentum balance equations in periodic media are determined by using a Fast Fourier Transform spectral method. Here, the convoluted cross-moduli bring the following results: (i) Nonlocal stresses and couple stresses oppose their local counterparts in the defects core regions, playing the role of restoring forces and possibly ensuring spatio-temporal stability of the simulated defects, (ii) The couple stress fields are strongly affected by nonlocality. Such effects favor the stability of the simulated grain boundaries and allow investigating their elastic interactions with extrinsic defects, (iii) Driving forces inducing grain growth or refinement derive from the self-stress and couple stress fields of grain boundaries in nanocrystalline configurations.

Epitaxial growth of unusual 4H hexagonal Ir, Rh, Os, Ru and Cu nanostructures on 4H Au nanoribbons

KAUST Repository

Fan, Zhanxi; Chen, Ye; Zhu, Yihan; Wang, Jie; Li, Bing; Zong, Yun; Han, Yu; Zhang, Hua

2016-01-01

Metal nanomaterials normally adopt the same crystal structure as their bulk counterparts. Herein, for the first time, the unusual 4H hexagonal Ir, Rh, Os, Ru and Cu nanostructures have been synthesized on 4H Au nanoribbons (NRBs) via solution-phase epitaxial growth under ambient conditions. Interestingly, the 4H Au NRBs undergo partial phase transformation from 4H to face-centered cubic (fcc) structures after the metal coating. As a result, a series of polytypic 4H/fcc bimetallic Au@M (M = Ir, Rh, Os, Ru and Cu) core-shell NRBs has been obtained. We believe that the rational crystal structure-controlled synthesis of metal nanomaterials will bring new opportunities for exploring their phase-dependent physicochemical properties and promising applications.

Epitaxial growth of unusual 4H hexagonal Ir, Rh, Os, Ru and Cu nanostructures on 4H Au nanoribbons

KAUST Repository

Fan, Zhanxi

2016-09-12

Metal nanomaterials normally adopt the same crystal structure as their bulk counterparts. Herein, for the first time, the unusual 4H hexagonal Ir, Rh, Os, Ru and Cu nanostructures have been synthesized on 4H Au nanoribbons (NRBs) via solution-phase epitaxial growth under ambient conditions. Interestingly, the 4H Au NRBs undergo partial phase transformation from 4H to face-centered cubic (fcc) structures after the metal coating. As a result, a series of polytypic 4H/fcc bimetallic Au@M (M = Ir, Rh, Os, Ru and Cu) core-shell NRBs has been obtained. We believe that the rational crystal structure-controlled synthesis of metal nanomaterials will bring new opportunities for exploring their phase-dependent physicochemical properties and promising applications.

Strong dielectric liquid crystal polymer (Part 3)

Energy Technology Data Exchange (ETDEWEB)

Kurata, Hideaki; Shibasaki, Akira

1988-11-01

Influence of change of molecular parameters on liquid crystal condition is studied to get the correlation between molecular structure of liquid crystal and phase structure or visco-elastic properties. Eight kinds of biphenyl type liquid crystals with polyacrilate main chain and triphenyl type liquid crystals were used as samples. Followings were found by a ploarizing microscope and X-ray diffraction: Phases are transferred from isotropic phase S/sub A/ phase S/sup *//sub C/ phase S/sub 1/ phase to solid on temperature desending sequence. Degree of polymerization changes only these transfer point but spacer length affects not only transfer points and layer distance but also liquid crystal structure itself. Visco-elasticity of isotropic phase shows Newtonian viscosity and is affected by the main chain length. Macroscopic and microscopic structures influence on viscoelasticity in S/sub A/ phase and S/sup *//sub C/ phase. Two rapid rises of viscoelasticity are found in low molecular weight liquid crystal when S/sub A/ transfer and S/sub A/ to S/sup *//sub C/ transfer occur by temperature desending from the isotropic phase. Viscoelastic behavior is contributed by the properties of domain itself and interaction between domains, and the interaction is changed by polymerization. 6 references, 13 figures, 1 table.

On the neutron diffraction in a crystal in the field of a standing laser wave

International Nuclear Information System (INIS)

Grigoryan, K.K.; Hayrapetyan, A.G.; Petrosyan, R.G.

2010-01-01

The possibility of high-energy neutron diffraction in a crystal is shown by applying the solution of time-dependent Schroedinger equation for a neutron in the field of a standing laser wave. The scattering picture is examined within the framework of non-stationary S-matrix theory, where the neutron-laser field interaction is considered exactly and the neutron-crystal interaction is considered as a perturbation described by Fermi pseudopotential (Farri representation). The neutron-crystal interaction is elastic, and the neutron-laser field interaction has both inelastic and elastic behaviors which results in the observation of an analogous to the Kapitza-Dirac effect for neutrons. The neutron scattering probability is calculated and the analysis of the results are adduced. Both inelastic and elastic diffraction conditions are obtained and the formation of a 'sublattice' is illustrated in the process of neutron-photon-phonon elastic interaction.

Self-force on dislocation segments in anisotropic crystals

International Nuclear Information System (INIS)

Fitzgerald, S P; Aubry, S

2010-01-01

A dislocation segment in a crystal experiences a 'self-force', by virtue of the orientation dependence of its elastic energy. If the crystal is elastically isotropic, this force is manifested as a couple acting to rotate the segment toward the lower energy of the pure screw orientation (i.e. acting to align the dislocation line with its Burgers vector). If the crystal is anisotropic, there are additional contributions to the couple, arising from the more complex energy landscape of the lattice itself. These effects can strongly influence the dynamic evolution of dislocation networks, and via their governing role in dislocation multiplication phenomena, control plastic flow in metals. In this paper we develop a model for dislocation self-forces in a general anisotropic crystal, and briefly consider the technologically important example of α-iron, which becomes increasingly anisotropic as the temperature approaches that of the α-γ phase transition at 912 0 C.

Orbital hybridization, crystal structure and anomalous resistivity of ultrathin CrZrx alloy films on polymeric substrates

International Nuclear Information System (INIS)

Evans, Drew; Zuber, Kamil; Merkens, Kerstin; Murphy, Peter

2012-01-01

The orbital hybridization and crystal structure are experimentally explored for ultrathin chrome zirconium (CrZr x ) alloy films co-sputtered on precoated polymeric substrates. We determine the level of orbital hybridization and crystal structure using X-ray photoelectron spectroscopy and electron diffraction. Body-centred cubic and Ω-hexagonally close-packed phases are observed to coexist in the sputtered Cr-based films. Experiments reveal the orbital hybridization and crystal structure combine to produce anomalous resistivity for these ultrathin films.

Using the ultrasound and instrumented indentation techniques to measure the elastic modulus of engineering materials

International Nuclear Information System (INIS)

Meza, J. M.; Franco, E. E.; Farias, M. C. M.; Buiochi, F.; Souza, R. M.; Cruz, J.

2008-01-01

Currently, the acoustic and nano indentation techniques are two of the most used techniques for materials elastic modulus measurement. In this article fundamental principles and limitations of both techniques are shown and discussed. Last advances in nano indentation technique are also reviewed. an experimental study in ceramic, metallic, composite and single crystals was also done. Results shown that ultrasonic technique is capable to provide results in agreement with those reported in literature. However, ultrasonic technique does not allow measuring the elastic modulus of some small samples and single crystals. On the other hand, the nano indentation technique estimates the elastic modulus values in reasonable agreement with those measured by acoustic methods, particularly in amorphous materials, while in some policristaline materials some deviation from expected values was obtained. (Author) 29 refs

Standard test method for determining the orientation of a metal crystal

CERN Document Server

American Society for Testing and Materials. Philadelphia

2009-01-01

1.1 This test method covers the back-reflection Laue procedure for determining the orientation of a metal crystal. The back-reflection Laue method for determining crystal orientation (1, 2) may be applied to macrograins (3) (0.5-mm diameter or larger) within polycrystalline aggregates, as well as to single crystals of any size. The method is described with reference to cubic crystals; it can be applied equally well to hexagonal, tetragonal, or orthorhombic crystals. 1.2 Most natural crystals have well developed external faces, and the orientation of such crystals can usually be determined from inspection. The orientation of a crystal having poorly developed faces, or no faces at all (for example, a metal crystal prepared in the laboratory) must be determined by more elaborate methods. The most convenient and accurate of these involves the use of X-ray diffraction. The “orientation of a metal crystal” is known when the positions in space of the crystallographic axes of the unit cell have been located with...

Determination of phase transitions in a lyotropic liquid crystal by Positron Annihilation technique

International Nuclear Information System (INIS)

Castillo V, V.M.

1994-01-01

Positron annihilation technique was used to determine the phase transitions in a lyotropic liquid crystal, as a function of temperature. Seven different concentrations of the surfactant cetyldimethylethylammonium bromide, were studied. The liquid crystal studied consisted of a binary system, formed by the surfactant and water. Positron annihilation technique has a very high sensitivity toward changes in the microestructure, in condensed matter, this is useful in order to detect the temperatures at which phase transitions occur and the number of these, in a liquid crystalline system. Thus, phase transitions are related with changes occurred in the ortho-positronium parameters: lifetime (τ 3 ) and intensity of formation (I 3 ). Six different kinds of phases were detected in the system studied in a temperature range of 35 to 140 Centigrade degrees, those phases were: hexagonal, hexagonal-lamellae, lamellae, lamellae-cubic, nematic and anisotropic. Using optical microscopic the textures of these phases were assigned. (Author)

The crystal structure and stability of molybdenum at ultrahigh pressures

International Nuclear Information System (INIS)

Jona, F; Marcus, P M

2005-01-01

Crystal structures and their stabilities for molybdenum under increasing hydrostatic pressures are investigated by first-principles calculations of the Gibbs free energy. Three structures are considered: body-centred cubic (bcc, the ground state at zero pressure), hexagonal close-packed (hcp) and face-centred cubic (fcc). For each structure and each pressure (up to 8 Mbar) the equilibrium states are found from minima of the Gibbs free energy at zero temperature. The stability is tested by calculating the elastic constants and checking whether they satisfy the appropriate stability conditions. The bcc structure is confirmed to be stable at zero pressure and at 6 Mbar. At and above 6.2 M-bar the ground-state structure changes to hcp, which is found to be stable at 7 M-bar. At 7.7 Mbar another transition occurs, and the ground-state structure changes from hcp to fcc. The fcc structure, which is unstable at zero pressure, becomes metastable over the range from 3 to 7.7 M-bar and becomes the ground state at higher pressures (at least up to 8 Mbar). Direct confirmation of these calculated transition pressures with experiment is not now possible, as the maximum static pressure currently reached experimentally is 5.6 Mbar, where Mo is found to be still in the bcc phase

The elastic properties of zirconium alloy fuel cladding and pressure tubing materials

International Nuclear Information System (INIS)

Rosinger, H.E.; Northwood, D.O.

1979-01-01

A knowledge of the elastic properties of zirconium alloys is required in the mathematical modelling of cladding and pressure tubing performance. Until recently, little of this type of data was available, particularly at elevated temperatures. The dynamic elastic moduli of zircaloy-2, zircaloy-4, the alloys Zr-1.0 wt%Nb, Zr-2.5 wt%Nb and Marz grade zirconium have therefore been determined over the temperature range 275 to 1000 K. Young's modulus and shear modulus for all the zirconium alloys decrease with temperature and are expressed by empirical relations fitted to the data. The elastic properties are texture dependent and a detailed study has been conducted on the effect of texture on the elastic properties of Zr-1.0 wt% Nb over the temperature range 275 to 775 K. The results are compared with polycrystalline elastic constants computed from single crystal elastic constants, and the effect of texture on the dynamic elastic moduli is discussed in detail. (Auth.)

Extremely low-loss single-mode photonic crystal fiber in the terahertz regime

DEFF Research Database (Denmark)

Islam, Raonaqul; Hasanuzzaman, G. K M; Sadath, Md Anwar

2015-01-01

This paper presents an updated design and numerical characterization of a rotated porous-core hexagonal photonic crystal fiber (PCF) for single-mode terahertz (THz) wave guidance. The simulation results are found using an efficient finite element method (FEM) which show a better and ultra-low eff...

DUMA - a program to display distributions in hexagonal geometry

International Nuclear Information System (INIS)

Tran Quoc Dung; Makai, M.

1987-09-01

DUMA program displays hexagonal structures applied in WWER-440 reactors or one or two distributions in them. It helps users to display either integer, literal or real arrays in an arbitrary hexagonal structure. Possible applications: displaying reactor core layout, power distribution or activity measurements. (author)

Loading pattern optimization in hexagonal geometry using PANTHER

International Nuclear Information System (INIS)

Parks, G.T.; Knight, M.P.

1996-01-01

The extension of the loading pattern optimization capability of Nuclear Electric's reactor physics code PANTHER to hexagonal geometry cores is described. The variety of search methods available and the code's performance are illustrated by an example in which three search different methods are used in turn in order to find an optimal reload design for a sample hexagonal geometry problem. (author)

Elastic properties of magnetostrictive rare-earth-iron alloys

International Nuclear Information System (INIS)

Cullen, J.R.; Blessing, G.; Rinaldi, S.

1978-01-01

The elastic properties of certain magnetostrictive rare-earth-iron alloys, namely polycrystalline Tbsub(0.3)Dysub(0.7)Fesub(2), Smsub(0.88)Dysub(0.12)Fesub(2)and amorphous TbFesub(2), were investigated ultrasonically. In all cases two shear waves were observed propagating simultaneously when a magnetic field was applied perpendicular to the direction of propagation. A model to explain this behaviour, based on magnetic-elastic coupling within local regions of these disordered materials, is developed and discussed in two limiting cases: (i) strongly coupled regions for which an effective isotropic magneto-elastic coupling is appropriate, and (ii) materials for which the elastic properties of the conglomerate are determined by averaging over those of independent regions. Experimental results up to fields of 25 kOe on the alloys mentioned above are exhibited and compared with the limiting cases (i) and (ii). In the case of polycrystalline Tbsub(0.3)Dysub(0.7)Fesub(2) further comparison is made between the determination of the magneto-elastic coupling constants using this model and the determination by using the results of a previous single-crystal study. (author)

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

International Nuclear Information System (INIS)

Erba, A.; Mahmoud, A.; Dovesi, R.; Belmonte, D.

2014-01-01

A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed

First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

International Nuclear Information System (INIS)

Fu Zhijian; Chen Xiangrong; Gou Qingquan; Ji Guangfu

2009-01-01

The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03 program. The lattice parameters, the bulk modulus, the heat capacity, the Grueneisen parameter, and the Debye temperature are obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, the relationship between V/V 0 and pressure, the elastic constants under high pressure are successfully obtained. Especially, the elastic constants of diamond under high pressure are firstly obtained theoretically. At the same time, the variations of the thermal expansion α with pressure P and temperature Tare obtained systematically in the ranges of 0-870 GPa and 0-1600 K. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

On the conductive properties of MgO films grown on ultrathin hexagonal close-packed Co(0001) layer

International Nuclear Information System (INIS)

Gladczuk, L.; Aleszkiewicz, M.

2013-01-01

Here we present a scanning tunneling microscopy study of electrical conductivity of (110)-oriented MgO ultrathin films grown on hexagonal close-packed Co(0001) surface by molecular beam epitaxy, being a good candidate for tunneling barrier for future-generation spintronic devices. Three-dimensional growth of the tunneling barrier, expected for compressive strains emerging at the Co/MgO interface, is demonstrated by reflection high-energy electron diffraction and atomic force microscopy. The 5 eV height of the full barrier of MgO is reached at a layer thickness of 4 nm. Thinner MgO layers exhibit randomly distributed spots of the high conductance on the tunneling current map. The current–voltage curves indicate the existence of vacancies in MgO crystal lattice, lowering the resistivity of the tunneling barrier. - Highlights: • Conductivity of MgO barrier in MgO/hexagonal close-packed-Co bilayer • Conductivity strongly varies with MgO thickness • MgO barrier exhibits randomly distributed spots of particularly high conductance • Tunneling current–voltage curves indicate the existence of vacancies in MgO lattice

Lidar inelastic multiple-scattering parameters of cirrus particle ensembles determined with geometrical-optics crystal phase functions.

Science.gov (United States)

Reichardt, J; Hess, M; Macke, A

2000-04-20

Multiple-scattering correction factors for cirrus particle extinction coefficients measured with Raman and high spectral resolution lidars are calculated with a radiative-transfer model. Cirrus particle-ensemble phase functions are computed from single-crystal phase functions derived in a geometrical-optics approximation. Seven crystal types are considered. In cirrus clouds with height-independent particle extinction coefficients the general pattern of the multiple-scattering parameters has a steep onset at cloud base with values of 0.5-0.7 followed by a gradual and monotonic decrease to 0.1-0.2 at cloud top. The larger the scattering particles are, the more gradual is the rate of decrease. Multiple-scattering parameters of complex crystals and of imperfect hexagonal columns and plates can be well approximated by those of projected-area equivalent ice spheres, whereas perfect hexagonal crystals show values as much as 70% higher than those of spheres. The dependencies of the multiple-scattering parameters on cirrus particle spectrum, base height, and geometric depth and on the lidar parameters laser wavelength and receiver field of view, are discussed, and a set of multiple-scattering parameter profiles for the correction of extinction measurements in homogeneous cirrus is provided.

Influence of crystal shapes on radiative fluxes in visible wavelength: ice crystals randomly oriented in space

Directory of Open Access Journals (Sweden)

P. Chervet

1996-08-01

Full Text Available Radiative properties of cirrus clouds are one of the major unsolved problems in climate studies and global radiation budget. These clouds are generally composed of various ice-crystal shapes, so we tried to evaluate effects of the ice-crystal shape on radiative fluxes. We calculated radiative fluxes of cirrus clouds with a constant geometrical depth, composed of ice crystals with different shapes (hexagonal columns, bullets, bullet-rosettes, sizes and various concentrations. We considered ice particles randomly oriented in space (3D case and their scattering phase functions were calculated by a ray-tracing method. We calculated radiative fluxes for cirrus layers for different microphysical characteristics by using a discrete-ordinate radiative code. Results showed that the foremost effect of the ice-crystal shape on radiative properties of cirrus clouds was that on the optical thickness, while the variation of the scattering phase function with the ice shape remained less than 3% for our computations. The ice-water content may be a better choice to parameterize the optical properties of cirrus, but the shape effect must be included.

Cloning, expression, purification, crystallization and preliminary X-ray diffraction analysis of macrophage growth locus A (MglA) protein from Francisella tularensis

International Nuclear Information System (INIS)

Subburaman, Priadarsini; Austin, Brian P.; Shaw, Gary X.; Waugh, David S.; Ji, Xinhua

2010-01-01

The macrophage growth locus A (MglA) protein from F. tularensis crystallized in the hexagonal space group P6 1 or P6 5 , with unit-cell parameters a = b = 125, c = 54 Å. Francisella tularensis, a potential bioweapon, causes a rare infectious disease called tularemia in humans and animals. The macrophage growth locus A (MglA) protein from F. tularensis associates with RNA polymerase to positively regulate the expression of multiple virulence factors that are required for its survival and replication within macrophages. The MglA protein was overproduced in Escherichia coli, purified and crystallized. The crystals diffracted to 7.5 Å resolution at the Advanced Photon Source, Argonne National Laboratory and belonged to the hexagonal space group P6 1 or P6 5 , with unit-cell parameters a = b = 125, c = 54 Å

A co-ordinate system for reactor physics calculations in hexagonal geometry

International Nuclear Information System (INIS)

Burte, D.P.

1990-01-01

A method for generating all the geometric information concerning typical reactor physics calculations for a basically hexagonal reactor core or its sector involving any of the possible symmetries is presented. The geometrically allowed symmetries for regular hexagons are discussed. The approach is based on the choice of a suitable co-ordinate system, viz. one using three coplanar (including one redundant) axes, each at 120 0 with its cyclically preceding one. A code named KEKULE' is developed for a 2-D, finite difference, one-group diffusion analysis of a hexagonal core using the approach. It can cater to a full hexagonal core as well as to any symmetric sectorial part of it. The main feature of the code is that the input concerning geometry is a bare minimum. It is hoped that the approach presented will be useful even for the calculations for hexagonal fuel assemblies. (author)

Design, synthesis and photoelectrochemical properties of hexagonal metallomacrocycles based on triphenylamine: [M6(4,4'-bis(2,2':6',2''-terpyridinyl)triphenylamine)6(X)12]; [M = Fe(II), PF6- and Zn(II), BF4-].

Science.gov (United States)

Hwang, Seok-Ho; Moorefield, Charles N; Wang, Pingshan; Fronczek, Frank R; Courtney, Brandy H; Newkome, George R

2006-08-07

Synthesis of a novel bis(terpyridine) ligand, 4,4'-bis(2,2':6',2''-terpyridinyl)triphenylamine, utilizing triphenylamine, as a specific angle controller, has led to the self-assembly of a unique hexagonal metallomacrocycle family, [Fe6(2)6(PF6)12] and [Zn6(2)6(BF4)12], utilizing terpyridine-metal(II)-terpyridine connectivity. The crystal structure of the novel ligand shows that the angle between the two terpyridinyl moieties is 119.69 degrees , which enabled the formation of the hexagonal-shaped macrocycles. The crystal packing architectures of this starting ligand revealed channels induced by solvent encapsulation. Following complexation of this ligand with transition metals [Fe(II) or Zn(II)] in a one-pot reaction, the resultant structures were characterized by (1)H and (13)C NMR, UV/Vis and mass spectroscopies. The expected metal-to-ligand charge transfer (MLCT; lambda(max) = 582 nm) and emission (lambda(em) = 575 nm) characteristics were exhibited by both [Fe6(2)6(PF6)12] and[Zn6(2)6(BF4)12]. The photoelectrochemical characteristics of these hexagonal metallomacrocycles demonstrate that they can be used as sensitizers in dye-sensitized solar cells.

Magnetic and elastic properties of the antiferromagnet uranium mononitride

International Nuclear Information System (INIS)

Van Doorn, C.F.

1976-10-01

The magnetic and elastic properties of antiferromagnetic uranium mononitride single crystals are studied in the thesis from the measurements of the temperature dependences of the magnetic susceptibility, electrical resistivity and elastic constants. The elastic constants C 11 , C 12 and C 44 were determined in the temperature interval 4 to 300 K by ultrasonic measurements of the five possible wave velocities in the [100] and [110] directions. A test for internal consistency was also made. A dip of about 9 percent occurs in C 11 at a temperature of 5 to 6 K lower than the Neel temperature T(N) (equals about 53 K). Starting at T(N), a renormalization in C 44 is proportional to the square of the sublattice magnetization also occurs. Both these results agree with model calculations which include spin-phonon interactions. The investigation of this anomaly was extended by measuring the electrical resistivity of a sample cut from the same crystal as that on which the elasticity was measured. No anomalous behavior was observed at the temperature where C 11 displays its anomaly. However, a discontinuity in the temperature derivative of the resistance was found at T(N). The possible effect of a magnetic field on the resistivity, as well as on the elasticity, was investigated without any measurable effect. The magnetic susceptibility was measured with a Foner magnetometer between 4 and 1 000 K. It was found that above the Neel temperature the paramagnetic susceptibility followed a revised Curie-Weiss law. In an attempt to ascertain the ionic state of the 5f-uranium ion in UN, use was made of the experimentally determined Weiss constant, spin disorder resistivity and Knight shift. A calculation was made that gave a good representation of the ratio of the experimental susceptibilities along the [100] and [110] directions in the ordered region [af

From plastic to elastic stress relaxation in highly mismatched SiGe/Si heterostructures

International Nuclear Information System (INIS)

Isa, Fabio; Salvalaglio, Marco; Dasilva, Yadira Arroyo Rojas; Jung, Arik; Isella, Giovanni; Erni, Rolf; Niedermann, Philippe; Gröning, Pierangelo; Montalenti, Francesco; Känel, Hans von

2016-01-01

We present a detailed experimental and theoretical analysis of the epitaxial stress relaxation process in micro-structured compositionally graded alloys. We focus on the pivotal SiGe/Si(001) system employing patterned Si substrates at the micrometre-size scale to address the distribution of threading and misfit dislocations within the heterostructures. SiGe alloys with linearly increasing Ge content were deposited by low energy plasma enhanced chemical vapour deposition resulting in isolated, tens of micrometre tall 3D crystals. We demonstrate that complete elastic relaxation is achieved by appropriate choice of the Ge compositional grading rate and Si pillar width. We investigate the nature and distribution of dislocations along the [001] growth direction in SiGe crystals by transmission electron microscopy, chemical defect etching and etch pit counting. We show that for 3 μm wide Si pillars and a Ge grading rate of 1.5% μm −1 , only misfit dislocations are present while their fraction is reduced for higher Ge grading rates and larger structures due to dislocation interactions. The experimental results are interpreted with the help of theoretical calculations based on linear elasticity theory describing the competition between purely elastic and plastic stress relaxation with increasing crystal width and Ge compositional grading rate.

The Monte Carlo simulations of liquid crystal cell with bend distortions

International Nuclear Information System (INIS)

Zhou Xuan; Zhang Zhidong

2010-01-01

Strong anchoring nematic liquid crystal cell with bend distortions is studied, This liquid crystal cell has fast response in application prospects. The continuum theory has given that the surface elastic energy k 13 term causes surface discontinuities of the liquid crystal director. Study based on molecular theory, the pair potential parameters link directly to the surface elastic energy coefficient k 13 . The effect of finite temperature is studied by Monte Carlo simulation. The second rank ordering tensor is calculated, the largest eigenvalue gives the order parameter, and its corresponding eigenvector identifies the director in the continuum theory. It is shown that it doesn't present the surface discontinuities based on the molecular theory and the k 13 term in pair potential will increase the fluctuation in the middle of the cell. By inference, the boundary discontinuity caused by k 13 item in continuum theory is resulted from the neglecting of the higher items than the second rank of the elastic energy. (authors)

Crystal Structure of Na3MoCl6

Directory of Open Access Journals (Sweden)

Martin Beran

2011-07-01

Full Text Available The ternary chloride Na3MoCl6 is obtained as red crystals from a disproportionation reaction of molybdenum dichloride, {Mo6}Cl12, in an acidic NaCl/AlCl3 melt at 350 °C. The crystal structure (trigonal, P-31c, a = 687.1(1, c = 1225.3(2 pm, Z = 2, V = 501,0(1 106 pm3 is that of Na3CrCl6: within a hexagonal closest-packing of chloride ions two thirds of the octahedral voids are filled between the AB double layers with Na+/Mo3+, and between the BA layers with Na+.

Folding two dimensional crystals by swift heavy ion irradiation

International Nuclear Information System (INIS)

Ochedowski, Oliver; Bukowska, Hanna; Freire Soler, Victor M.; Brökers, Lara; Ban-d'Etat, Brigitte; Lebius, Henning; Schleberger, Marika

2014-01-01

Ion irradiation of graphene, the showcase model of two dimensional crystals, has been successfully applied to induce various modifications in the graphene crystal. One of these modifications is the formation of origami like foldings in graphene which are created by swift heavy ion irradiation under glancing incidence angle. These foldings can be applied to locally alter the physical properties of graphene like mechanical strength or chemical reactivity. In this work we show that the formation of foldings in two dimensional crystals is not restricted to graphene but can be applied for other materials like MoS 2 and hexagonal BN as well. Further we show that chemical vapour deposited graphene forms foldings after swift heavy ion irradiation while chemical vapour deposited MoS 2 does not

Growth of nano hexagon-like flake arrays cerium carbonate created with PAH as the substrate

Energy Technology Data Exchange (ETDEWEB)

Li, M., E-mail: limei@imust.cn [School of Materials Science and Engineering, Beijing University of Chemical Engineering, Department of Materials, Beijing 100029 (China); School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Department of Inorganic and Metalloid Materials, Key Laboratory of New Technologies of Modern Metallurgy and Application of Rare Materials, Baotou 014010 (China); Hu, Y.H., E-mail: bthyh@163.com [School of Materials Science and Engineering, Beijing University of Chemical Engineering, Department of Materials, Beijing 100029 (China); School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Department of Inorganic and Metalloid Materials, Key Laboratory of New Technologies of Modern Metallurgy and Application of Rare Materials, Baotou 014010 (China); Liu, Z.G.; Wang, X.F.; Wang, M.T. [School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Department of Inorganic and Metalloid Materials, Key Laboratory of New Technologies of Modern Metallurgy and Application of Rare Materials, Baotou 014010 (China)

2015-01-15

Petals-like Ce{sub 2}(CO{sub 3}){sub 3} on Ce{sub 2}(CO{sub 3}){sub 3} nano hexagon-like flake arrays have been precipitatingly fabricated using PAH substrates. By changing the way of feeding, PAH concentration and aging time, petals-like Ce{sub 2}(CO{sub 3}){sub 3} was created best when adding PAH into the Ce(NO{sub 3}){sub 3} solution, joined (NH{sub 4}){sub 2}CO{sub 3} solution along with mixing, PAH concentration is 0.9 g/L, aging time is 4 h. A growth mechanism was proposed to account for the growth of the petals-like Ce{sub 2}(CO{sub 3}){sub 3} with PAH as the substrate. Poly allylamine hydrochloride (PAH) is as template agent which forms π-allyl complex with Ce{sup 3+} and controls the morphology of Ce{sub 2}(CO{sub 3}){sub 3} particle. PAH and Ce{sup 3+} form π-allyl complex, and then induce the formation of Ce{sub 2}(CO{sub 3}){sub 3} crystal nucleus. And infrared spectrum analysis verified. XRD show that after adding PAH which is adsorbed on the crystal plane, the growth of Ce{sub 2}(CO{sub 3}){sub 3} crystal is inhibited on (2 4 2), the growth is promoted on (2 0 2) which is differentiated into the new (1 5 1), (2 2 2) is unchanged, Ce{sub 2}(CO{sub 3}){sub 3} crystal is accumulated petals shape by hexagon-like flake. UV absorption spectra show that CeO{sub 2} as prepared precursor Ce{sub 2}(CO{sub 3}){sub 3} after calcinations in air at high temperatures, the petal-like CeO{sub 2} has strong UV absorption and reflection effects, and absorption interval changed significantly by the move to UVA from UVB. - Graphical abstract: Each Ce-atom connects three Cl-atoms and three allyls in three dimensional spaces. To take the plane as a reference plane which is arrayed with three Ce-atom as equilateral triangle. The triangular each vertex is Ce-atom, the triangular center place is Cl-atom, the equilateral triangle which is mutually perpendicular with Ce-triangle surface and the inclined angle is 60° is made up with three Cl-atoms. - Highlights: • Petals

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

Energy Technology Data Exchange (ETDEWEB)

Erba, A., E-mail: alessandro.erba@unito.it; Mahmoud, A.; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Belmonte, D. [DISTAV, Università di Genova, Corso Europa 26, 16132 Genoa (Italy)

2014-03-28

A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed.

Numerical study of liquid crystal elastomers by a mixed finite element method

KAUST Repository

LUO, C.; CALDERER, M. C.

2011-01-01

Liquid crystal elastomers present features not found in ordinary elastic materials, such as semi-soft elasticity and the related stripe domain phenomenon. In this paper, the two-dimensional Bladon-Terentjev-Warner model and the one-constant Oseen

A Novel Low Loss, Highly Birefringent Photonic Crystal Fiber in THz Regime

DEFF Research Database (Denmark)

Hasanuzzaman, G. K. M.; Rana, Sohel; Habib, Selim

2016-01-01

We present a new kind of dual-hole unit-based porous-core hexagonal photonic crystal fiber (H-PCF) with low loss and high birefringence in terahertz regime. The proposed fiber offers simultaneously high birefringence and low effective material loss (EML) in the frequency range of 0.5-0.85 THz wit...

Structure, stability and mobility of point defects in hexagonal close packed zirconium: an ab initio study

International Nuclear Information System (INIS)

Verite, G.

2007-09-01

This research aims at determining, by means of DFT (density functional theory) electronic structure computations, the structure, the stability, and the mobility of isolated point defects, lack defects, auto-interstitial defects, or small aggregate defects in the compact hexagonal zirconium (hc Zr). After a literature survey on the studied materials and a review of computer simulation methods in material science, the author presents and comments the available results from experiments or simulations on point defects in hc Zr. He presents the growth phenomenon under radiation. Then, he briefly described the computing techniques used in this study, reports the determination of the network parameters and elastic constants of each material. He reports and comments the results obtained with the SIESTA code and with a Monte Carlo kinetic simulation. The different types of defects are investigated

Elasticity of stishovite at high pressure

Science.gov (United States)

Li, Baosheng; Rigden, Sally M.; Liebermann, Robert C.

1996-08-01

The elastic-wave velocities of stishovite, the rutile-structured polymorph of SiO 2, were measured to 3 GPa at room temperature in a piston cylinder apparatus using ultrasonic interferometry on polycrystalline samples. These polycrystalline samples (2-3 mm in length and diameter) were hot-pressed at 14 GPa and 1050°C in a 2000 ton uniaxial split-sphere apparatus (USSA-2000) using fused silica rods as starting material. They were characterized as low porosity (less than 1%), single phase, fine grained, free of cracks and preferred orientation, and acoustically isotropic by using density measurement, X-ray diffraction, scanning electron microscopy, and bench-top velocity measurements. On the basis of subsequent in situ X-ray diffraction study at high P and T on peak broadening on similar specimens, it is evident that the single crystal grains within these polycrystalline aggregates are well equilibrated and that these specimens are free of residual strain. P- and S-wave velocities measured at 1 atm are within 1.5% of the Hashin-Shtrikman bounds calculated from single-crystal elastic moduli. Measured pressure derivatives of the bulk and shear moduli, K' 0 = 5.3 ± 0.1 and G' 0 = 1.8 ± 0.1, are not unusual compared with values measured for other transition zone phases such as silicate spinel and majorite garnet. Isothermal compression curves calculated with the measured values of K0 and K' 0 agree well with experimental P-V data to 16 GPa. The experimental value of dG /dP is in excellent agreement with predictions based on elasticity systematics. Theoretical models are not yet able to replicate the measured values of K' 0 and G' 0.

Method and apparatus for enhancing vortex pinning by conformal crystal arrays

Science.gov (United States)

Janko, Boldizsar; Reichhardt, Cynthia; Reichhardt, Charles; Ray, Dipanjan

2015-07-14

Disclosed is a method and apparatus for strongly enhancing vortex pinning by conformal crystal arrays. The conformal crystal array is constructed by a conformal transformation of a hexagonal lattice, producing a non-uniform structure with a gradient where the local six-fold coordination of the pinning sites is preserved, and with an arching effect. The conformal pinning arrays produce significantly enhanced vortex pinning over a much wider range of field than that found for other vortex pinning geometries with an equivalent number of vortex pinning sites, such as random, square, and triangular.

Anomalous lattice compressibility of hexagonal Eu{sub 2}O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Irshad, K.A.; Chandra Shekar, N.V., E-mail: chandru@igcar.gov.in

2017-07-01

Monoclinic Eu{sub 2}O{sub 3} was investigated in a Mao-Bell type diamond anvil cell using angle dispersive x-ray diffraction up to a pressure of 26 GPa. Pressure induced structural phase transition from monoclinic to hexagonal phase was observed at 4.3 GPa with 2% volume collapse. Birch –Murnaghan equation of state fit to the pressure volume data yielded a bulk modulus of 159(9) GPa and 165(6) GPa for the monoclinic and hexagonal phases respectively. Equation of state fitting to the structural parameters yielded an axial compressibility of β{sub a} > β{sub c} > β{sub b} for the parent monoclinic phase, showing the least compressibility along b axis. Contrary to the available reports, an anomalous lattice compressibility behavior is observed for the high pressure hexagonal phase, characterized by pronounced hardening of a axis above 15 GPa. The observed incompressible nature of the hexagonal a axis in the pressure range 15–25 GPa is found to be compensated by doubling the compressibility along the c axis. - Highlights: • Structural phase transition in Eu{sub 2}O{sub 3} from monoclinic to hexagonal phase. • Anomalous lattice compressibility in the hexagonal phase has reported first time. • Quantitative analysis of lattice compressibility.

Modeling elastic anisotropy in strained heteroepitaxy.

Science.gov (United States)

Dixit, Gopal Krishna; Ranganathan, Madhav

2017-09-20

Using a continuum evolution equation, we model the growth and evolution of quantum dots in the heteroepitaxial Ge on Si(0 0 1) system in a molecular beam epitaxy unit. We formulate our model in terms of evolution due to deposition, and due to surface diffusion which is governed by a free energy. This free energy has contributions from surface energy, curvature, wetting effects and elastic energy due to lattice mismatch between the film and the substrate. In addition to anisotropy due to surface energy which favors facet formation, we also incorporate elastic anisotropy due to an underlying crystal lattice. The complicated elastic problem of the film-substrate system subjected to boundary conditions at the free surface, interface and the bulk substrate is solved by perturbation analysis using a small slope approximation. This permits an analysis of effects at different orders in the slope and sheds new light on the observed behavior. Linear stability analysis shows the early evolution of the instability towards dot formation. The elastic anisotropy causes a change in the alignment of dots in the linear regime, whereas the surface energy anisotropy changes the dot shapes at the nonlinear regime. Numerical simulation of the full nonlinear equations shows the evolution of the surface morphology. In particular, we show, for parameters of the [Formula: see text] [Formula: see text] on Si(0 0 1), the surface energy anisotropy dominates the shapes of the quantum dots, whereas their alignment is influenced by the elastic energy anisotropy. The anisotropy in elasticity causes a further elongation of the islands whose coarsening is interrupted due to [Formula: see text] facets on the surface.

Modeling elastic anisotropy in strained heteroepitaxy

Science.gov (United States)

Krishna Dixit, Gopal; Ranganathan, Madhav

2017-09-01

Using a continuum evolution equation, we model the growth and evolution of quantum dots in the heteroepitaxial Ge on Si(0 0 1) system in a molecular beam epitaxy unit. We formulate our model in terms of evolution due to deposition, and due to surface diffusion which is governed by a free energy. This free energy has contributions from surface energy, curvature, wetting effects and elastic energy due to lattice mismatch between the film and the substrate. In addition to anisotropy due to surface energy which favors facet formation, we also incorporate elastic anisotropy due to an underlying crystal lattice. The complicated elastic problem of the film-substrate system subjected to boundary conditions at the free surface, interface and the bulk substrate is solved by perturbation analysis using a small slope approximation. This permits an analysis of effects at different orders in the slope and sheds new light on the observed behavior. Linear stability analysis shows the early evolution of the instability towards dot formation. The elastic anisotropy causes a change in the alignment of dots in the linear regime, whereas the surface energy anisotropy changes the dot shapes at the nonlinear regime. Numerical simulation of the full nonlinear equations shows the evolution of the surface morphology. In particular, we show, for parameters of the Ge0.25 Si0.75 on Si(0 0 1), the surface energy anisotropy dominates the shapes of the quantum dots, whereas their alignment is influenced by the elastic energy anisotropy. The anisotropy in elasticity causes a further elongation of the islands whose coarsening is interrupted due to facets on the surface.

Crystallization and preliminary X-ray crystallographic studies of the alkanesulfonate FMN reductase from Escherichia coli

International Nuclear Information System (INIS)

Gao, Benlian; Bertrand, Adam; Boles, William H.; Ellis, Holly R.; Mallett, T. Conn

2005-01-01

Crystallization of the native and SeMet FMN reductase protein of the E. coli alkanesulfonate monooxygenase two-component enzyme system is reported. The alkanesulfonate FMN reductase (SsuE) from Escherichia coli catalyzes the reduction of FMN by NADPH to provide reduced flavin for the monooxygenase (SsuD) enzyme. The vapor-diffusion technique yielded single crystals that grow as hexagonal rods and diffract to 2.9 Å resolution using synchrotron X-ray radiation. The protein crystallizes in the primitive hexagonal space group P622. The SsuE protein lacks any cysteine or methionine residues owing to the role of the SsuE enzyme in the acquisition of sulfur during sulfate starvation. Therefore, substitution of two leucine residues (Leu114 and Leu165) to methionine was performed to obtain selenomethionine-containing SsuE for MAD phasing. The selenomethionine derivative of SsuE has been expressed and purified and crystals of the protein have been obtained with and without bound FMN. These preliminary studies should lead to the structure solution of SsuE. It is anticipated that this new protein structure will provide detailed structural information on specific active-site regions of the protein and insight into the mechanism of flavin reduction and transfer of reduced flavin

Parylene-C microfibrous thin films as phononic crystals

Science.gov (United States)

Chindam, Chandraprakash; Lakhtakia, Akhlesh; Awadelkarim, Osama O.

2017-07-01

Phononic bandgaps of Parylene-C microfibrous thin films ( μ\\text{FTF} s) were computationally determined by treating them as phononic crystals comprising identical microfibers arranged either on a square or a hexagonal lattice. The microfibers could be columnar, chevronic, or helical in shape, and the host medium could be either water or air. All bandgaps were observed to lie in the 0.01-162.9-MHz regime, for microfibers of realistically chosen dimensions. The upper limit of the frequency of bandgaps was the highest for the columnar μ\\text{FTF} and the lowest for the chiral μ\\text{FTF} . More bandgaps exist when the host medium is water than air. Complete bandgaps were observed for the columnar μ\\text{FTF} with microfibers arranged on a hexagonal lattice in air, the chevronic μ\\text{FTF} with microfibers arranged on a square lattice in water, and the chiral μ\\text{FTF} with microfibers arranged on a hexagonal lattice in either air or water. The softness of the Parylene-C μ\\text{FTF} s makes them mechanically tunable, and their bandgaps can be exploited in multiband ultrasonic filters.

Transport properties of ultrathin black phosphorus on hexagonal boron nitride

Energy Technology Data Exchange (ETDEWEB)

Doganov, Rostislav A.; Özyilmaz, Barbaros [Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, 6 Science Drive 2, 117546 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Graduate School for Integrative Sciences and Engineering (NGS), National University of Singapore, 28 Medical Drive, 117456 Singapore (Singapore); Koenig, Steven P.; Yeo, Yuting [Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, 6 Science Drive 2, 117546 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Watanabe, Kenji; Taniguchi, Takashi [National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044 (Japan)

2015-02-23

Ultrathin black phosphorus, or phosphorene, is a two-dimensional material that allows both high carrier mobility and large on/off ratios. Similar to other atomic crystals, like graphene or layered transition metal dichalcogenides, the transport behavior of few-layer black phosphorus is expected to be affected by the underlying substrate. The properties of black phosphorus have so far been studied on the widely utilized SiO{sub 2} substrate. Here, we characterize few-layer black phosphorus field effect transistors on hexagonal boron nitride—an atomically smooth and charge trap-free substrate. We measure the temperature dependence of the field effect mobility for both holes and electrons and explain the observed behavior in terms of charged impurity limited transport. We find that in-situ vacuum annealing at 400 K removes the p-doping of few-layer black phosphorus on both boron nitride and SiO{sub 2} substrates and reduces the hysteresis at room temperature.

Hybrid Ytterbium-doped large-mode-area photonic crystal fiber amplifier for long wavelengths

DEFF Research Database (Denmark)

Petersen, Sidsel Rübner; Alkeskjold, Thomas T.; Poli, Federica

2012-01-01

A large-mode-area Ytterbium-doped photonic crystal fiber amplifier with build-in gain shaping is presented. The fiber cladding consists of a hexagonal lattice of air holes, where three rows are replaced with circular high-index inclusions. Seven missing air holes define the large-mode-area core. ...

Hexagonal OsB2: Sintering, microstructure and mechanical properties

International Nuclear Information System (INIS)

Xie, Zhilin; Lugovy, Mykola; Orlovskaya, Nina; Graule, Thomas; Kuebler, Jakob; Mueller, Martin; Gao, Huili; Radovic, Miladin; Cullen, David A.

2015-01-01

Highlights: • ReB 2 -type hexagonal OsB 2 powder has been densified by spark plasma sintering. • The sintered OsB 2 contains ∼80 wt.% hexagonal and ∼20 wt.% orthorhombic phases. • The average grain size of the sintered OsB 2 sample was 0.56 ± 0.26 μm. • H = 31 ± 9 GPa and E = 574 ± 112 GPa measured by nanoindentation. - Abstract: The metastable high pressure ReB 2 -type hexagonal OsB 2 bulk ceramics was produced by spark plasma sintering. The phase composition, microstructure, and mechanical behavior of the sintered OsB 2 were studied by X-ray diffraction, optical microscopy, TEM, SEM, EDS, and nanoindentation. The produced ceramics was rather porous and contained a mixture of hexagonal (∼80 wt.%) and orthorhombic (∼20 wt.%) phases as identified by X-ray diffraction and EBSD analysis. Two boron-rich phases, which do not contain Os, were also identified by TEM and SEM/EDS analysis. Nanoindentation measurements yielded a hardness of 31 ± 9 GPa and Young’s modulus of 574 ± 112 GPa, indicating that the material is rather hard and very stiff; however, it is very prone to crack formation and propagation, which is indicative of a very brittle nature of this material. Improvements in the sintering regime are required in order to produce dense, homogeneous and single phase hexagonal OsB 2 bulk ceramics

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

International Nuclear Information System (INIS)

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

2016-01-01

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

Negative refraction of elastic waves in 2D phononic crystals: Contribution of resonant transmissions to the construction of the image of a point source

Directory of Open Access Journals (Sweden)

Anne-Christine Hladky-Hennion

2011-12-01

Full Text Available Negative refraction properties of a two-dimensional phononic crystal (PC, made of a triangular lattice of steel rods embedded in epoxy are investigated both experimentally and numerically. First, experiments have been carried out on a prism shaped PC immersed in water. Then, for focusing purposes, a flat lens is considered and the construction of the image of a point source is analyzed in details, when indices are matched between the PC and the surrounding fluid medium, whereas acoustic impedances are mismatched. Optimal conditions for focusing longitudinal elastic waves by such PC flat lens are then discussed.

Synthesis and crystal structure of acid indium phosphite In(H3PO3)3

International Nuclear Information System (INIS)

Zakharova, B.S.; Chudinova, N.N.; Ilyhkhin, A.B.

1996-01-01

A group of isostructural acid phosphites of trivalent metals M(H 2 PO 3 ) 3 , where M 3 =V, Fe, Ga, In, was synthesized. Crystal structure of In(H 2 PO 3 ) 3 was determined. The compound crystallizes in hexagonal syngony, a = 8.414(2), c = 7.069(2) A, V = 433.3(2) A 3 , Z = 2, sp.gr. P6 3 . In (H 2 PO 3 ) 3 structure is of frame type. 9 refs.; 3 tabs

Crystallization and preliminary characterization of three different crystal forms of human saposin C heterologously expressed in Pichia pastoris

International Nuclear Information System (INIS)

Schultz-Heienbrok, Robert; Remmel, Natascha; Klingenstein, R.; Rossocha, Maksim; Sandhoff, Konrad; Saenger, Wolfram; Maier, Timm

2006-01-01

Three different crystal forms were obtained of human saposin C. The structures could not be determined by molecular replacement using known solution structures of the protein as search models, supporting the notion of a highly flexible protein. The amphiphilic saposin proteins (A, B, C and D) act at the lipid–water interface in lysosomes, mediating the hydrolysis of membrane building blocks by water-soluble exohydrolases. Human saposin C activates glucocerebrosidase and β-galactosylceramidase. The protein has been expressed in Pichia pastoris, purified and crystallized in three different crystal forms, diffracting to a maximum resolution of 2.5 Å. Hexagonal crystals grew from 2-propanol-containing solution and contain a single molecule in the asymmetric unit according to the Matthews coefficient. Orthorhombic and tetragonal crystals were both obtained with pentaerythritol ethoxylate and are predicted to contain two molecules in the asymmetric unit. Attempts to determine the respective crystal structures by molecular replacement using either the known NMR structure of human saposin C or a related crystal structure as search models have so far failed. The failure of the molecular-replacement method is attributed to conformational changes of the protein, which are known to be required for its biological activity. Crystal structures of human saposin C therefore might be the key to mapping out the conformational trajectory of saposin-like proteins

Theory of liquid crystal elastomers and polymer networks : Connection between neoclassical theory and differential geometry.

Science.gov (United States)

Nguyen, Thanh-Son; Selinger, Jonathan V

2017-09-01

In liquid crystal elastomers and polymer networks, the orientational order of liquid crystals is coupled with elastic distortions of crosslinked polymers. Previous theoretical research has described these materials through two different approaches: a neoclassical theory based on the liquid crystal director and the deformation gradient tensor, and a geometric elasticity theory based on the difference between the actual metric tensor and a reference metric. Here, we connect those two approaches using a formalism based on differential geometry. Through this connection, we determine how both the director and the geometry respond to a change of temperature.

A nodal expansion method using conformal mapping for hexagonal geometry

International Nuclear Information System (INIS)

Chao, Y.A.; Shatilla, Y.A.

1993-01-01

Hexagonal nodal methods adopting the same transverse integration process used for square nodal methods face the subtle theoretical problem that this process leads to highly singular nonphysical terms in the diffusion equation. Lawrence, in developing the DIF3D-N code, tried to approximate the singular terms with relatively simple polynomials. In the HEX-NOD code, Wagner ignored the singularities to simplify the diffusion equation and introduced compensating terms in the nodal equations to restore the nodal balance relation. More recently developed hexagonal nodal codes, such as HEXPE-DITE and the hexagonal version of PANTHER, used methods similar to Wagner's. It will be shown that for light water reactor applications, these two different approximations significantly degraded the accuracy of the respective method as compared to the established square nodal methods. Alternatively, the method of conformal mapping was suggested to map a hexagon to a rectangle, with the unique feature of leaving the diffusion operator invariant, thereby fundamentally resolving the problems associated with transverse integration. This method is now implemented in the Westinghouse hexagonal nodal code ANC-H. In this paper we report on the results of comparing the three methods for a variety of problems via benchmarking against the fine-mesh finite difference code

Steady squares and hexagons on a subcritical ramp

International Nuclear Information System (INIS)

Hoyle, R.B.

1995-01-01

Steady squares and hexagons on a subcritical ramp are studied, both analytically and numerically, within the framework of the lowest-order amplitude equations. On the subcritical ramp, the external stress or control parameter varies continuously in space from subcritical to supercritical values. At the subcritical end of the ramp, pattern formation is suppressed, and patterns fade away into the conduction solution. It is shown that three-dimensional patterns may change shape on a subcritical ramp. A square pattern becomes a pattern of rolls as it fades, with the roll axes aligned in the direction orthogonal to that in which the control parameter varies. Hexagons in systems with horizontal midplane symmetry become a pattern of rectangles before reaching the conduction solution. There is a suggestion that hexagons in systems which lack this symmetry might fade away through a roll pattern. Numerical simulations are used to illustrate these phenomena

Additive Manufacturing of Dense Hexagonal Boron Nitride Objects

Energy Technology Data Exchange (ETDEWEB)

Marquez Rossy, Andres E [ORNL; Armstrong, Beth L [ORNL; Elliott, Amy M [ORNL; Lara-Curzio, Edgar [ORNL

2017-05-12

The feasibility of manufacturing hexagonal boron nitride objects via additive manufacturing techniques was investigated. It was demonstrated that it is possible to hot-extrude thermoplastic filaments containing uniformly distributed boron nitride particles with a volume concentration as high as 60% and that these thermoplastic filaments can be used as feedstock for 3D-printing objects using a fused deposition system. Objects 3D-printed by fused deposition were subsequently sintered at high temperature to obtain dense ceramic products. In a parallel study the behavior of hexagonal boron nitride in aqueous solutions was investigated. It was shown that the addition of a cationic dispersant to an azeotrope enabled the formulation of slurries with a volume concentration of boron nitride as high as 33%. Although these slurries exhibited complex rheological behavior, the results from this study are encouraging and provide a pathway for manufacturing hexagonal boron nitride objects via robocasting.

Dynamic response of cracked hexagonal subassembly ducts

International Nuclear Information System (INIS)

Glazik, J.L.; Petroski, H.J.

1979-01-01

The hexagonal subassembly ducts (hexcans) of current Liquid Metal Fast Breeder Reactor (LMFBR) designs are typically made of 20% coldworked Type 316 stainless steel. Prolonged exposure of this initially tough and ductile material to a fast neutron flux at high temperatures can result in severe embrittlement. Under these conditions, the unstable crack propagation of flaws, which may have been introduced during fabrication or transportation of the hexcans, is a problem of interest in LMFBR safety analysis. The abnormal overpressurization resulting from certain interactions within a subassembly, or the rupture of one or more fuel pins, may be sufficient to overload an otherwise subcritical crack in an embrittled hexcan. This paper examines the dynamic elastic response of flawed and unflawed fast reactor subassembly ducts. A plane-strain finite element analysis was performed for ducts containing internal corner cracks, as well as external midflat cracks. Two worst case loading situations were considered: rapid uniform internal pressurization and suddenly applied point loads at opposite midflats. The finite-element code CHILES, which can accomodate the stress singularities that occur at crack tips, was given dynamic capabilities through the inclusion of a consistent mass matrix and step-by-step time integration scheme. The SAP IV code was also employed for eigenvalue analysis and modal response. Although this code does not contain singular elements in its element library, dynamic stress intensity factors were calculated by a technique requiring only ordinary isoparametric quadrilaterals

Mesoscopic surface roughness of ice crystals pervasive across a wide range of ice crystal conditions

Science.gov (United States)

Magee, N. B.; Miller, A.; Amaral, M.; Cumiskey, A.

2014-11-01

Here we show high-magnification images of hexagonal ice crystals acquired by environmental scanning electron microscopy (ESEM). Most ice crystals were grown and sublimated in the water vapor environment of an FEI-Quanta-200 ESEM, but crystals grown in a laboratory diffusion chamber were also transferred intact and imaged via ESEM. All of these images display prominent mesoscopic topography including linear striations, ridges, islands, steps, peaks, pits, and crevasses; the roughness is not observed to be confined to prism facets. The observations represent the most highly magnified images of ice surfaces yet reported and expand the range of conditions in which rough surface features are known to be conspicuous. Microscale surface topography is seen to be ubiquitously present at temperatures ranging from -10 °C to -40 °C, in supersaturated and subsaturated conditions, on all crystal facets, and irrespective of substrate. Despite the constant presence of surface roughness, the patterns of roughness are observed to be dramatically different between growing and sublimating crystals, and transferred crystals also display qualitatively different patterns of roughness. Crystals are also demonstrated to sometimes exhibit inhibited growth in moderately supersaturated conditions following exposure to near-equilibrium conditions, a phenomenon interpreted as evidence of 2-D nucleation. New knowledge about the characteristics of these features could affect the fundamental understanding of ice surfaces and their physical parameterization in the context of satellite retrievals and cloud modeling. Links to supplemental videos of ice growth and sublimation are provided.

Computational study of structural, elastic and electronic properties of lithium disilicate (Li(2)Si(2)O(5)) glass-ceramic.

Science.gov (United States)

Biskri, Zine Elabidine; Rached, Habib; Bouchear, Merzoug; Rached, Djamel

2014-04-01

The objective of this study is to investigate theoretically the structural, elastic and electronic properties of Lithium Disilicate (LD) crystal (Li2Si2O5), using the pseudo potential method based on Density Functional Theory (DFT) with the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). The calculated structural properties namely the equilibrium lattice parameters and cell volume are in good agreement with the available experimental results. However, for the LD crystal elastic moduli: Shear modulus G, Young's modulus E and Poisson's ratio ν we have found a discrepancy between our theoretical values and experimental ones reported in polycrystalline sample containing LD crystals. The calculated elastic properties show that LD is more rigid compared with other components. We also investigated the mechanical stability of Li2Si2O5 compound and we have noticed that this compound is stable against elastic deformations. On the basis of shear to bulk modulus ratio analysis, we inferred that Li2Si2O5 compound is brittle in nature. In order to complete the fundamental characteristics of this compound we have measured the elastic anisotropy. Our results for the energy band structure and Density of States (DOS) show that Li2Si2O5 compound has an insulator characteristic. Copyright © 2013 Elsevier Ltd. All rights reserved.

Multilayer DNA Origami Packed on Hexagonal and Hybrid Lattices

DEFF Research Database (Denmark)

Ke, Yonggang; Voigt, Niels Vinther; Shih, William M.

2012-01-01

“Scaffolded DNA origami” has been proven to be a powerful and efficient approach to construct two-dimensional or three-dimensional objects with great complexity. Multilayer DNA origami has been demonstrated with helices packing along either honeycomb-lattice geometry or square-lattice geometry....... Here we report successful folding of multilayer DNA origami with helices arranged on a close-packed hexagonal lattice. This arrangement yields a higher density of helical packing and therefore higher resolution of spatial addressing than has been shown previously. We also demonstrate hybrid multilayer...... DNA origami with honeycomb-lattice, square-lattice, and hexagonal-lattice packing of helices all in one design. The availability of hexagonal close-packing of helices extends our ability to build complex structures using DNA nanotechnology....

Multilayer DNA origami packed on hexagonal and hybrid lattices.

Science.gov (United States)

Ke, Yonggang; Voigt, Niels V; Gothelf, Kurt V; Shih, William M

2012-01-25

"Scaffolded DNA origami" has been proven to be a powerful and efficient approach to construct two-dimensional or three-dimensional objects with great complexity. Multilayer DNA origami has been demonstrated with helices packing along either honeycomb-lattice geometry or square-lattice geometry. Here we report successful folding of multilayer DNA origami with helices arranged on a close-packed hexagonal lattice. This arrangement yields a higher density of helical packing and therefore higher resolution of spatial addressing than has been shown previously. We also demonstrate hybrid multilayer DNA origami with honeycomb-lattice, square-lattice, and hexagonal-lattice packing of helices all in one design. The availability of hexagonal close-packing of helices extends our ability to build complex structures using DNA nanotechnology. © 2011 American Chemical Society

The effect of antiphase boundaries on the elastic properties of Ni–Mn–Ga austenite and premartensite

International Nuclear Information System (INIS)

Seiner, Hanuš; Sedlák, Petr; Bodnárová, Lucie; Landa, Michal; Drahokoupil, Jan; Kopecký, Vít; Kopeček, Jaromír; Heczko, Oleg

2013-01-01

The evolution of elastic properties with temperature and magnetic field was studied in two differently heat-treated single crystals of the Ni–Mn–Ga magnetic shape memory alloy using resonant ultrasound spectroscopy. Quenching and slow furnace cooling were used to obtain different densities of antiphase boundaries. We found that the crystals exhibited pronounced differences in the c′ elastic coefficient and related shear damping in high-temperature ferromagnetic phases (austenite and premartensite). The difference can be ascribed to the formation of fine magnetic domain patterns and pinning of the magnetic domain walls on antiphase boundaries in the material with a high density of antiphase boundaries due to quenching. The fine domain pattern arising from mutual interactions between antiphase boundaries and ferromagnetic domain walls effectively reduces the magnetocrystalline anisotropy and amplifies the contribution of magnetostriction to the elastic response of the material. As a result, the anomalous elastic softening prior to martensite transformation is significantly enhanced in the quenched sample. Thus, for any comparison of experimental data and theoretical calculations the microstructural changes induced by specific heat treatment must be taken into account. (paper)

On possible contribution of standing wave like spacer dynamics in polymer liquid crystals to quasi-elastic cold neutron scattering spectra

International Nuclear Information System (INIS)

Jecl, R.; Cvikl, B.

1998-01-01

The quasi-elastic cold neutron incoherent scattering law, QNS, for the assumed case of transversal standing wave type of motion of the linear chain a spacer-of the polyacrylate polymer liquid crystal, based upon the random walk of the particle between two perfectly potential barriers, is derived. The spacer protons are taken to vibrate (within the stationary plane) transversely to the line joining the oxygen atoms in a way where they are all simultaneously displaced in the same direction with amplitudes of the standing wave fundamental mode of the vibration excited. The calculated relevant incoherent scattering law is found to be a non-distinct function of the scattering vector Q, in the sense that the postulated dynamical effect of the spacer protons causes the peak value of the calculated incoherent scattering law, S(Q,ω), to remain constant throughout the experimentally accessible range of the scattering vector Q. It appears that, when the experimental resolution broadening effects is taken into account, the contribution of the postulated dynamical behavior to the measured QNS spectra might be small, particularly so, if dome additional motion of the scatters is present, and consequently the standing wave like spacer dynamics in polymer liquid crystals will be very difficult to be identified uniquely in the quasielastic neutron scattering experiments.(author)

Folding two dimensional crystals by swift heavy ion irradiation

Energy Technology Data Exchange (ETDEWEB)

Ochedowski, Oliver; Bukowska, Hanna [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany); Freire Soler, Victor M. [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany); Departament de Fisica Aplicada i Optica, Universitat de Barcelona, E08028 Barcelona (Spain); Brökers, Lara [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany); Ban-d' Etat, Brigitte; Lebius, Henning [CIMAP (CEA-CNRS-ENSICAEN-UCBN), 14070 Caen Cedex 5 (France); Schleberger, Marika, E-mail: marika.schleberger@uni-due.de [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany)

2014-12-01

Ion irradiation of graphene, the showcase model of two dimensional crystals, has been successfully applied to induce various modifications in the graphene crystal. One of these modifications is the formation of origami like foldings in graphene which are created by swift heavy ion irradiation under glancing incidence angle. These foldings can be applied to locally alter the physical properties of graphene like mechanical strength or chemical reactivity. In this work we show that the formation of foldings in two dimensional crystals is not restricted to graphene but can be applied for other materials like MoS{sub 2} and hexagonal BN as well. Further we show that chemical vapour deposited graphene forms foldings after swift heavy ion irradiation while chemical vapour deposited MoS{sub 2} does not.

Elasticity in Elastics-An in-vitro study.

Science.gov (United States)

Kamisetty, Supradeep Kumar; Nimagadda, Chakrapani; Begam, Madhoom Ponnachi; Nalamotu, Raghuveer; Srivastav, Trilok; Gs, Shwetha

2014-04-01

Orthodontic tooth movement results from application of forces to teeth. Elastics in orthodontics have been used both intra-orally and extra- orally to a great effect. Their use, combined with good patient co-operation provides the clinician with the ability to correct both anteroposterior and vertical discrepancies. Force decay over a period of time is a major problem in the clinical usage of latex elastics and synthetic elastomers. This loss of force makes it difficult for the clinician to determine the actual force transmitted to the dentition. It's the intent of the clinician to maintain optimal force values over desired period of time. The majority of the orthodontic elastics on the market are latex elastics. Since the early 1990s, synthetic products have been offered in the market for latex-sensitive patients and are sold as nonlatex elastics. There is limited information on the risk that latex elastics may pose to patients. Some have estimated that 0.12-6% of the general population and 6.2% of dental professionals have hypersensitivity to latex protein. There are some reported cases of adverse reactions to latex in the orthodontic population but these are very limited to date. Although the risk is not yet clear, it would still be inadvisable to prescribe latex elastics to a patient with a known latex allergy. To compare the in-vitro performance of latex and non latex elastics. Samples of 0.25 inch, latex and non latex elastics (light, medium, heavy elastics) were obtained from three manufacturers (Forestadent, GAC, Glenroe) and a sample size of ten elastics per group was tested. The properties tested included cross sectional area, internal diameter, initial force generated by the elastics, breaking force and the force relaxation for the different types of elastics. Force relaxation testing involved stretching the elastics to three times marketed internal diameter (19.05 mm) and measuring force level at intervals over a period of 48 hours. The data were

Corelli: Efficient single crystal diffraction with elastic discrimination

Indian Academy of Sciences (India)

Here, we discuss the potential of the cross-correlation technique for efficient measurement of single crystal diffuse scattering with energy discrimination, as will be implemented in a novel instrument, Corelli. Utilizing full experiment simulations, we show that this technique readily leads up to a fifty-fold gain in efficiency, ...

First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors

International Nuclear Information System (INIS)

Wang, S Q; Ye, H Q; Yip, S

2006-01-01

We investigate the stress-strain relationship and elastic stability of zinc-blende GaP, GaN, InP and BN lattices under hydrostatic pressure by first-principles calculation. A simple and direct ab initio implementation for studying the mechanical properties of cubic crystals is developed. The four phases' full-set stress-strain coefficients in wide pressure ranges are theoretically calculated. The fundamental mechanism of elastic stability and the origin of phase transformation under hydrostatic pressure are explored. We found that the abilities for most of these lattices are enhanced to sustain axial strain but weaken to shear strain under higher pressure. The conditions of lattice stability are analysed using both the thermodynamic work-energy criterion and the elastic-stiffness criteria. We show that the lattice collapse of the perfect crystals is caused by the disappearance of their bulk moduli under volume dilation. Lattice defects are considered to be the main reason causing phase transformation under pressure. The correlation between the phonon softening and the variation of elastic coefficients is studied. The pressure dependence of the Kleinman internal strain parameter and its relationship to elastic stability is also explored

On the elastic stiffness of grain boundaries

International Nuclear Information System (INIS)

Zhang Tongyi; Hack, J.E.

1992-01-01

The elastic softening of grain boundaries is evaluated from the starting point of grain boundary energy. Several examples are given to illustrate the relationship between boundary energy and the extent of softening. In general, a high grain boundary energy is associated with a large excess atomic volume in the boundary region. The consequent reduction in grain boundary stiffness can represent a significant fraction of that observed in bulk crystals. (orig.)

Modeling liquid crystal polymeric devices

Science.gov (United States)

Gimenez Pinto, Vianney Karina

The main focus of this work is the theoretical and numerical study of materials that combine liquid crystal and polymer. Liquid crystal elastomers are polymeric materials that exhibit both the ordered properties of the liquid crystals and the elastic properties of rubbers. Changing the order of the liquid crystal molecules within the polymer network can induce shape change. These materials are very valuable for applications such as actuators, sensors, artificial muscles, haptic displays, etc. In this work we apply finite element elastodynamics simulations to study the temperature induced shape deformation in nematic elastomers with complex director microstructure. In another topic, we propose a novel numerical method to model the director dynamics and microstructural evolution of three dimensional nematic and cholesteric liquid crystals. Numerical studies presented in this work are in agreement with experimental observations and provide insight into the design of application devices.

Domain configurations in dislocations embedded hexagonal manganite systems: From the view of graph theory

Science.gov (United States)

Cheng, Shaobo; Zhang, Dong; Deng, Shiqing; Li, Xing; Li, Jun; Tan, Guotai; Zhu, Yimei; Zhu, Jing

2018-04-01

Topological defects and their interactions often arouse multiple types of emerging phenomena from edge states in Skyrmions to disclination pairs in liquid crystals. In hexagonal manganites, partial edge dislocations, a prototype topological defect, are ubiquitous and they significantly alter the topologically protected domains and their behaviors. Herein, combining electron microscopy experiment and graph theory analysis, we report a systematic study of the connections and configurations of domains in this dislocation embedded system. Rules for domain arrangement are established. The dividing line between domains, which can be attributed by the strain field of dislocations, is accurately described by a genus model from a higher dimension in the graph theory. Our results open a door for the understanding of domain patterns in topologically protected multiferroic systems.

Defect studies of ZnO single crystals electrochemically doped with hydrogen

Science.gov (United States)

Čížek, J.; Žaludová, N.; Vlach, M.; Daniš, S.; Kuriplach, J.; Procházka, I.; Brauer, G.; Anwand, W.; Grambole, D.; Skorupa, W.; Gemma, R.; Kirchheim, R.; Pundt, A.

2008-03-01

Various defect studies of hydrothermally grown (0001) oriented ZnO crystals electrochemically doped with hydrogen are presented. The hydrogen content in the crystals is determined by nuclear reaction analysis and it is found that already 0.3at.% H exists in chemically bound form in the virgin ZnO crystals. A single positron lifetime of 182ps is detected in the virgin crystals and attributed to saturated positron trapping at Zn vacancies surrounded by hydrogen atoms. It is demonstrated that a very high amount of hydrogen (up to ˜30at.%) can be introduced into the crystals by electrochemical doping. More than half of this amount is chemically bound, i.e., incorporated into the ZnO crystal lattice. This drastic increase of the hydrogen concentration is of marginal impact on the measured positron lifetime, whereas a contribution of positrons annihilated by electrons belonging to O-H bonds formed in the hydrogen doped crystal is found in coincidence Doppler broadening spectra. The formation of hexagonal shape pyramids on the surface of the hydrogen doped crystals by optical microscopy is observed and discussed.

In-situ measurement of texture and elastic strains with HIPPO-CRATES

International Nuclear Information System (INIS)

Hartig, Ch.; Vogel, S.C.; Mecking, H.

2006-01-01

In this paper, the micromechanical interaction between constituents of a metallic material during elastic and plastic deformation are analyzed by comparing experimental results with modeling predictions. This comparison aims at determining the locally acting internal stresses, the spatial distribution of strains and the rules allowing deriving the macroscopic behavior of the material from the behavior of its microscopic constituents. We report the application of a new deformation apparatus CRATES, which allows measuring texture and crystal lattice spacings, and from these crystal lattice strains, using neutron diffraction. From the in-situ measured elastic lattice strains ε hkl the corresponding local stresses can be derived. The deformation apparatus allows uni-axial tensile or compressive deformation up to 100 kN and is specifically designed for use in the HIPPO neutron time-of-flight diffractometer. In this paper, we report initial results on an iron-copper model system (Fe100, Fe33Cu67, Fe67Cu33, vol.%) and commercial magnesium alloys (Mg-AZ31 and Mg-AZ80). Finite element calculations using a crystal-plastic constitutive law, allowing for shear and hardening of crystallographic slip-systems, were used for the interpretation of the measurements

First-principle calculations of the structural, elastic and bonding properties of Cs{sub 2}NaLnCl{sub 6} (Ln=La–Lu) cubic elpasolites

Energy Technology Data Exchange (ETDEWEB)

Ma, C.G.; Liu, D.X.; Feng, B.; Tian, Y.; Li, L. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Brik, M.G., E-mail: mikhail.brik@ut.ee [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland)

2016-01-15

For the first time the structural, elastic and bonding properties of 15 elpasolite crystals Cs{sub 2}NaLnCl{sub 6} (Ln denotes all lanthanides from La to Lu) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the atomic number Z of the Ln ions were found; in particular, the lattice parameter of these compounds decreases with Z (which can lead to the increased crystal field splittings of the 5d states for the heavier Ln ions), whereas the elastic constants and Debye temperature increase. The degree of covalency of the Ln–Cl chemical bonds is increased toward the end of the lanthanide series. - Highlights: • Structural, elastic and bonding properties of 15 cubic elpasolites Cs{sub 2}NaLnCl{sub 6} (Ln=La,…,Lu) are calculated. • Relations between these quantities and Ln atomic number were found. • Possible correlation between the elastic properties and Stokes shift is proposed.

Interface effects on effective elastic moduli of nanocrystalline materials

International Nuclear Information System (INIS)

Wang Gangfeng; Feng Xiqiao; Yu Shouwen; Nan Cewen

2003-01-01

Interfaces often play a significant role in many physical properties and phenomena of nanocrystalline materials (NcMs). In the present paper, the interface effects on the effective elastic property of NcMs are investigated. First, an atomic potential method is suggested for estimating the effective elastic modulus of an interface phase. Then, the Mori-Tanaka effective field method is employed to determine the overall effective elastic moduli of a nanocrystalline material, which is regarded as a binary composite consisting of a crystal or inclusion phase with regular lattice connected by an amorphous-like interface or matrix phase. Finally, the stiffening effects of strain gradients are examined on the effective elastic property by using the strain gradient theory to analyze a representative unit cell. Our analysis shows two physical mechanisms of interfaces that influence the effective stiffness and other mechanical properties of materials. One is the softening effect due to the distorted atomic structures and the increased atomic spacings in interface regions, and another is the baffling effect due to the existence of boundary layers between the interface phase and the crystalline phase

Mesoscopic approach to modeling elastic-plastic polycrystalline material behaviour

International Nuclear Information System (INIS)

Kovac, M.; Cizelj, L.

2001-01-01

Extreme loadings during severe accident conditions might cause failure or rupture of the pressure boundary of a reactor coolant system. Reliable estimation of the extreme deformations can be crucial to determine the consequences of such an accident. One of important drawbacks of classical continuum mechanics is idealization of inhomogenous microstructure of materials. This paper discusses the mesoscopic approach to modeling the elastic-plastic behavior of a polycrystalline material. The main idea is to divide the continuum (e.g., polycrystalline aggregate) into a set of sub-continua (grains). The overall properties of the polycrystalline aggregate are therefore determined by the number of grains in the aggregate and properties of randomly shaped and oriented grains. The random grain structure is modeled with Voronoi tessellation and random orientations of crystal lattices are assumed. The elastic behavior of monocrystal grains is assumed to be anisotropic. Crystal plasticity is used to describe plastic response of monocrystal grains. Finite element method is used to obtain numerical solutions of strain and stress fields. The analysis is limited to two-dimensional models.(author)

Shear stiffness in nanolaminar Ti3SiC2 challenges ab initio calculations

International Nuclear Information System (INIS)

Kisi, E H; Zhang, J F; Kirstein, O; Riley, D P; Styles, M J; Paradowska, A M

2010-01-01

Nanolaminates such as the M n+1 AX n (MAX) phases are a material class with ab initio derived elasticity tensors published for over 250 compounds. We have for the first time experimentally determined the full elasticity tensor of the archetype MAX phase, Ti 3 SiC 2 , using polycrystalline samples and in situ neutron diffraction. The experimental elastic constants show extreme shear stiffness, with c 44 more than five times greater than expected for an isotropic material. Such shear stiffness is quite rare in hexagonal materials and strongly contradicts the predictions of all published MAX phase elastic constants derived from ab initio calculations. It is concluded that second order properties such as elastic moduli derived from ab initio calculations require careful experimental verification. The diffraction technique used currently provides the only method of verification for the elasticity tensor for the majority of new materials where single crystals are not available. (fast track communication)

Thermal stability of hexagonal OsB2

Science.gov (United States)

Xie, Zhilin; Blair, Richard G.; Orlovskaya, Nina; Cullen, David A.; Andrew Payzant, E.

2014-11-01

The synthesis of novel hexagonal ReB2-type OsB2 ceramic powder was performed by high energy ball milling of elemental Os and B powders. Two different sources of B powder have been used for this mechanochemical synthesis. One B powder consisted of a mixture of amorphous and crystalline phases and a mixture of 10B and 11B isotopes with a fine particle size, while another B powder was a purely crystalline (rhombohedral) material consisting of enriched 11B isotope with coarse particle size. The same Os powder was used for the synthesis in both cases. It was established that, in the first case, the hexagonal OsB2 phase was the main product of synthesis with a small quantity of Os2B3 phase present after synthesis as an intermediate product. In the second case, where coarse crystalline 11B powder was used as a raw material, only Os2B3 boride was synthesized mechanochemically. The thermal stability of hexagonal OsB2 powder was studied by heating under argon up to 876 °C and cooling in vacuo down to -225 °C. During the heating, the sacrificial reaction 2OsB2+3O2→2Os+2B2O3 took place due to presence of O2/water vapor molecules in the heating chamber, resulting in the oxidation of B atoms and formation of B2O3 and precipitation of Os metal out of the OsB2 lattice. As a result of such phase changes during heating, the lattice parameters of hexagonal OsB2 changed significantly. The shrinkage of the a lattice parameter was recorded in 276-426 °C temperature range upon heating, which was attributed to the removal of B atoms from the OsB2 lattice due to oxidation followed by the precipitation of Os atoms and formation of Os metal. While significant structural changes occurred upon heating due to presence of O2, the hexagonal OsB2 ceramic demonstrated good phase stability upon cooling in vacuo with linear shrinkage of the lattice parameters and no phase changes detected during cooling.

Comparison of PANTHER nodal solutions in hexagonal-z geometry

International Nuclear Information System (INIS)

Knight, M.; Hutt, P.; Lewis, I.

1995-01-01

The reactor physics code PANTHER has been extended to hexagonal geometries. Steady-state, depletion, and transient calculations with feedback can all be performed. Two hexagonal nodal flux solutions have been developed. In the first method, transverse integration is performed exactly as in the rectangular case. The resulting transverse integrated equation has singular terms, which are simply ignored. The second approach applies a conformal mapping that transforms the hexagon onto a rectangle. Pin power reconstruction has also been developed with both methods. For a benchmark VVER-1000 reactor depletion problem, both methods give accurate results for standard depletion calculations. In the more extreme situation with all rods inserted, the simpler method breaks down. However, the accuracy of the conformal solution was found to be excellent in all cases studied

Self-Assembled Supramolecular Architectures Lyotropic Liquid Crystals

CERN Document Server

Garti, Nissim

2012-01-01

This book will describe fundamentals and recent developments in the area of Self-Assembled Supramolecular Architecture and their relevance to the  understanding of the functionality of  membranes  as delivery systems for active ingredients. As the heirarchial architectures determine their performance capabilities, attention will be paid to theoretical and design aspects related to the construction of lyotropic liquid crystals: mesophases such as lamellar, hexagonal, cubic, sponge phase micellosomes. The book will bring to the reader mechanistic aspects, compositional c

Nano-fibrin stabilized CaSO4 crystals incorporated injectable chitin composite hydrogel for enhanced angiogenesis & osteogenesis.

Science.gov (United States)

Arun Kumar, R; Sivashanmugam, A; Deepthi, S; Bumgardner, Joel D; Nair, Shantikumar V; Jayakumar, R

2016-04-20

Calcium sulfate (CaSO4), an excellent biodegradable bone forming agent that is an ideal choice as additive in gels, however, its disadvantage being poor gel rheology and angiogenesis. Here, we have synthesized chitin-CaSO4-nano-fibrin based injectable gel system which shows improved rheology and angiogenic potential. Rheological studies showed that the composite gel was a shear thinning gel with elastic modulus of 15.4±0.275kPa; a 1.67 fold increase over chitin control. SEM and XRD analyses revealed the effect of nano-fibrin (nFibrin) in transforming CaSO4 crystal shape from needle to hexagonal. It also masked the retarding effect of CaSO4 towards in vitro early cell attachment and angiogenesis using rabbit adipose derived mesenchymal stem cells (rASCs) and HUVECs, respectively. rASCs osteogenesis was confirmed by spectrophotometric endpoint assay, which showed 6-fold early increase in alkaline phosphatase levels and immuno-cytochemistry analysis. These in vitro results highlight the potential of injectable chitin-CaSO4-nFibrin gel for osteo-regeneration via enhanced angiogenesis. Copyright © 2015 Elsevier Ltd. All rights reserved.

Single crystal growth of pure and Nd-doped Y2O3 by flotating zone method with Xe arc lamp imaging furnace

International Nuclear Information System (INIS)

Tsuiki, H.; Kitazawa, K.; Fueki, K.; Masumoto, T.; Shiroki, K.

1980-01-01

Single crystals of undoped and Nd-doped yttrium oxide were grown by the floating zone method with a Xe arc lamp imaging furnace. The crystals were grown in the and directions. Transparent and subgrain-free single crystals were obtained at a growth rate of 30-60 mm/h for the undoped yttrium oxide. Facets of the cubic [100] and [211] were observed though the high temperature phase of the crystal is hexagonal. Dislocation densities of undoped yttrium oxide are given. (orig./WE)

Probing the Effect of Hydrogen on Elastic Properties and Plastic Deformation in Nickel Using Nanoindentation and Ultrasonic Methods

Science.gov (United States)

Lawrence, S. K.; Somerday, B. P.; Ingraham, M. D.; Bahr, D. F.

2018-04-01

Hydrogen effects on small-volume plasticity and elastic stiffness constants are investigated with nanoindentation of Ni-201 and sonic velocity measurements of bulk Ni single crystals. Elastic modulus of Ni-201, calculated from indentation data, decreases 22% after hydrogen charging. This substantial decrease is independently confirmed by sonic velocity measurements of Ni single crystals; c 44 decreases 20% after hydrogen exposure. Furthermore, clear hydrogen-deformation interactions are observed. The maximum shear stress required to nucleate dislocations in hydrogen-charged Ni-201 is markedly lower than in as-annealed material, driven by hydrogen-reduced shear modulus. Additionally, a larger number of depth excursions are detected prior to general yielding in hydrogen-charged material, suggesting cross-slip restriction. Together, these data reveal a direct correlation between hydrogen-affected elastic properties and plastic deformation in Ni alloys.

Crystallization and preliminary X-ray characterization of prolyl tripeptidyl aminopeptidase from Porphyromonas gingivalis

International Nuclear Information System (INIS)

Nakajima, Yoshitaka; Ito, Kiyoshi; Xu, Yue; Yamada, Nozomi; Onohara, Yuko; Ito, Takashi; Yoshimoto, Tadashi

2005-01-01

P. gingivalis prolyl tripeptidyl aminopeptidase has been crystallized by the vapour-diffusion method. Diffraction data have been collected and processed to 2.1 Å resolution. A recombinant form of prolyl tripeptidyl aminopeptidase from Porphyromonas gingivalis has been crystallized by the hanging-drop vapour-diffusion method using potassium sodium tartrate as a precipitating agent. The crystals belong to the hexagonal space group P6 3 22, with unit-cell parameters a = b = 149.4, c = 159.7 Å. The crystals are most likely to contain one subunit of a dimer in the asymmetric unit, with a V M value of 3.14 Å 3 Da −1 . Diffraction data were collected to 2.1 Å resolution using synchrotron radiation at the BL5 station of the Photon Factory

Molecular dynamics simulations of liquid crystals at interfaces

International Nuclear Information System (INIS)

Shield, Mark

2002-01-01

Molecular dynamics simulations of an atomistic model of 4-n-octyl-4'-cyanobiphenyl (8CB) were performed for thin films of 8CB on solid substrates (a pseudopotential representation of the molecular topography of the (100) crystal surface of polyethylene (PE), a highly ordered atomistic model of a pseudo-crystalline PE surface and an atomistic model of a partially orientated film of PE), free standing thin films of 8CB and 8CB droplets in a hexagonal pit. The systems showed strong homeotropic anchoring at the free volume interface and planar anchoring at the solid interface whose strength was dependent upon the surface present. The free volume interface also demonstrated weak signs of smectic wetting of the bulk. Simulations of thin free standing films of liquid crystals showed the ordered nature of the liquid crystals at the two free volume interfaces can be adopted by the region of liquid crystal molecules between the homeotropic layer at each interface only if there is a certain number of liquid crystal molecules present. The perpendicular anchoring imposed by the free volume interface and the solid interface for the thin films on the solid substrates resulted in some evidence for the liquid crystal director undergoing a continual rotation at low temperatures and a definite discontinuous change at higher temperatures. The liquid crystal alignment imparted by these substrates was found to depend upon the topography of the surface and not the direction of the polymer chains in the substrate. The liquid crystal was found to order via an epitaxy-like mechanism. The perpendicular anchoring results in a drop in the order - disorder transition temperature for the molecules in the region between the homeotropic layer at the free volume interface and the planar layers at the solid interface. An increase in the size of this region does not alter the transition temperature. The shape of the liquid crystal molecules is dependent upon the degree of order and thus the nematic

Shock wave response of ammonium perchlorate single crystals to 6 GPa

International Nuclear Information System (INIS)

Yuan, G.; Feng, R.; Gupta, Y. M.; Zimmerman, K.

2000-01-01

Plane shock wave experiments were carried out on ammonium perchlorate single crystals compressed along [210] and [001] orientations to peak stresses ranging from 1.2 to 6.2 GPa. Quartz gauge and velocity interferometer techniques were used to measure the elastic and plastic shock wave velocities, and stress and particle velocity histories in the shocked samples. The measured Hugoniot elastic limit (HEL) was 0.48±0.09 GPa. Above the HEL and up to about 6 GPa, the data show a clear two-wave structure, indicating an elastic-plastic response. Time-dependent elastic precursor decay and plastic wave ramping are discernable and orientation dependent in the low stress data. However, the orientation dependence of the peak state response is small. Hence, data for both orientations were summarized into a single isotropic, elastic-plastic-stress relaxation model. Reasonable agreement was obtained between the numerical simulations using this model and the measured wave profiles. At a shock stress of about 6 GPa and for the time duration and crystal orientations examined, we did not observe any features that may be identified as a sustained chemical reaction or a phase transformation. (c) 2000 American Institute of Physics

Three-body interactions and the elastic constants of hcp solid 4He

Science.gov (United States)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-09-01

The effect of three-body interactions on the elastic properties of hexagonal close packed solid 4He is investigated using variational path integral (VPI) Monte Carlo simulations. The solid's nonzero elastic constants are calculated, at T = 0 K and for a range of molar volumes from 7.88 cm3/mol to 20.78 cm3/mol, from the bulk modulus and the three pure shear constants C0, C66, and C44. Three-body interactions are accounted for using our recently reported perturbative treatment based on the nonadditive three-body potential of Cencek et al. Previous studies have attempted to account for the effect of three-body interactions on the elastic properties of solid 4He; however, these calculations have treated zero point motions using either the Einstein or Debye approximations, which are insufficient in the molar volume range where solid 4He is characterized as a quantum solid. Our VPI calculations allow for a more accurate treatment of the zero point motions which include atomic correlation. From these calculations, we find that agreement with the experimental bulk modulus is significantly improved when three-body interactions are considered. In addition, three-body interactions result in non-negligible differences in the calculated pure shear constants and nonzero elastic constants, particularly at higher densities, where differences of up to 26.5% are observed when three-body interactions are included. We compare to the available experimental data and find that our results are generally in as good or better agreement with experiment as previous theoretical investigations.

Atomistic calculation of size effects on elastic coefficients in nanometre-sized tungsten layers and wires

International Nuclear Information System (INIS)

Villain, P.; Beauchamp, P.; Badawi, K.F.; Goudeau, P.; Renault, P.-O.

2004-01-01

Equilibrium state and elastic coefficients of nanometre-sized single crystal tungsten layers and wires are investigated by atomistic simulations. The variations of the equilibrium distances as a function of the layer thickness or wire cross-section are mainly due to elastic effects of surface tension forces. A strong decrease of the Young's modulus is observed when the transverse dimensions are reduced below 2-3 nm

Tuning topological phase transitions in hexagonal photonic lattices made of triangular rods

Science.gov (United States)

Chan, Hsun-Chi; Guo, Guang-Yu

2018-01-01

In this paper we study topological phases in a two-dimensional photonic crystal with broken time (T ) and parity (P ) symmetries by performing calculations of band structures, Berry curvatures, Chern numbers, edge states, and also numerical simulations of light propagation in the edge modes. Specifically, we consider a hexagonal lattice consisting of triangular gyromagnetic rods. Here the gyromagnetic material breaks T symmetry while the triangular rods break P symmetry. Interestingly, we find that the crystal could host quantum anomalous Hall (QAH) phases with different gap Chern numbers (Cg) including | Cg|>1 as well as quantum valley Hall (QVH) phases with contrasting valley Chern numbers (Cv), depending on the orientation of the triangular rods. Furthermore, phase transitions among these topological phases, such as from QAH to QVH and vice versa, can be engineered by a simple rotation of the rods. Our band theoretical analyses reveal that the Dirac nodes at the K and K' valleys in the momentum space are produced and protected by the mirror symmetry (my) instead of the P symmetry, and they become gapped when either T or my symmetry is broken, resulting in a QAH or QVH phase, respectively. Moreover, a high Chern number (Cg=-2 ) QAH phase is generated by gapping triply degenerate nodal points rather than pairs of Dirac points by breaking T symmetry. Our proposed photonic crystal thus provides a platform for investigating intriguing topological phenomena which may be challenging to realize in electronic systems, and also has promising potentials for device applications in photonics such as reflection-free one-way waveguides and topological photonic circuits.

Crystal structure and physical properties of CePt{sub 2.4}Al{sub 0.6}

Energy Technology Data Exchange (ETDEWEB)

Provino, A., E-mail: alessia.sting@gmail.com [Department of Chemistry, University of Genova, Via Dodecaneso 31, 16146 Genova (Italy); Institute SPIN-CNR, Corso Perrone 24, 16152 Genova (Italy); Bhattacharyya, A. [Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Colaba, Mumbai 400005 (India); Science and Technology Facilities Council, Rutherford Appleton Laboratory, Excitations and Polarized Neutrons Group, Harwell Oxford, Didcot OX11 0QX (United Kingdom); Negretti, L. [Department of Chemistry, University of Genova, Via Dodecaneso 31, 16146 Genova (Italy); Kulkarni, R.; Thamizhavel, A.; Dhar, S.K. [Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Colaba, Mumbai 400005 (India)

2015-02-15

Highlights: • New CePt{sub 2.4}Al{sub 0.6} compound crystallizes in the hexagonal CeNi{sub 3}-type (hP24, P6{sub 3}/mmc). • This crystal structure is a nearly ordered ternary derivative of CeNi{sub 3} prototype. • CePt{sub 2.4}Al{sub 0.6} compound orders ferromagnetically at 1.6 K; Ce ions in trivalent state. • Magnetization, electrical resistivity, low-T heat capacity have been measured. • Negative magnetoresistivity below ∼15 K shows short-range FM in paramagnetic state. - Abstract: The new compound CePt{sub 2.4}Al{sub 0.6} crystallizes in the hexagonal CeNi{sub 3}-type (hP24, space group P6{sub 3}/mmc, N. 194), with lattice parameters a = 5.5203(3) Å and c = 16.886(1) Å; its crystal structure represents a nearly ordered ternary derivative of this prototype. The cerium ions in CePt{sub 2.4}Al{sub 0.6} are in the normal trivalent state and order magnetically near 1.6 K as inferred from the low temperature heat capacity. The magnetic ordering is presumably ferromagnetic as suggested by the behavior of heat capacity in applied magnetic fields. The magnetoresistivity below ∼15 K is negative and is tentatively attributed to the presence of ferromagnetic short range order in the paramagnetic state.

Extrapolation of bulk rock elastic moduli of different rock types to high pressure conditions and comparison with texture-derived elastic moduli

Science.gov (United States)

Ullemeyer, Klaus; Lokajíček, Tomás; Vasin, Roman N.; Keppler, Ruth; Behrmann, Jan H.

2018-02-01

In this study elastic moduli of three different rock types of simple (calcite marble) and more complex (amphibolite, micaschist) mineralogical compositions were determined by modeling of elastic moduli using texture (crystallographic preferred orientation; CPO) data, experimental investigation and extrapolation. 3D models were calculated using single crystal elastic moduli, and CPO measured using time-of-flight neutron diffraction at the SKAT diffractometer in Dubna (Russia) and subsequently analyzed using Rietveld Texture Analysis. To define extrinsic factors influencing elastic behaviour, P-wave and S-wave velocity anisotropies were experimentally determined at 200, 400 and 600 MPa confining pressure. Functions describing variations of the elastic moduli with confining pressure were then used to predict elastic properties at 1000 MPa, revealing anisotropies in a supposedly crack-free medium. In the calcite marble elastic anisotropy is dominated by the CPO. Velocities continuously increase, while anisotropies decrease from measured, over extrapolated to CPO derived data. Differences in velocity patterns with sample orientation suggest that the foliation forms an important mechanical anisotropy. The amphibolite sample shows similar magnitudes of extrapolated and CPO derived velocities, however the pattern of CPO derived velocity is closer to that measured at 200 MPa. Anisotropy decreases from the extrapolated to the CPO derived data. In the micaschist, velocities are higher and anisotropies are lower in the extrapolated data, in comparison to the data from measurements at lower pressures. Generally our results show that predictions for the elastic behavior of rocks at great depths are possible based on experimental data and those computed from CPO. The elastic properties of the lower crust can, thus, be characterized with an improved degree of confidence using extrapolations. Anisotropically distributed spherical micro-pores are likely to be preserved, affecting

Elastic properties and electronic structure of WS{sub 2} under pressure from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Li, Li [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Civil Aviation Flight Univ. of China, Guanghan (China). Dept. of Physics; Zeng, Zhao-Yi [Chongqing Normal Univ., Chongqing (China). College of Physics and Electronic Engineering; Liang, Ting; Tang, Mei; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics

2017-07-01

The influence of pressure on the elastic and mechanical properties of the hexagonal transition-metal dichalcogenide WS{sub 2} is investigated using the first-principles calculations. With the increase in pressure, the lattice parameters and the volume of WS{sub 2} decrease, which is exactly in agreement with the available experimental data and other calculated results. The elastic constants C{sub ij}, bulk modulus B, shear modulus G, Young's modulus E, and Poisson's ratio σ of WS{sub 2} also increase with pressure. At last, for the first time, the band gaps of energy, the partial density of states, and the total density of states under three different pressures are obtained and analysed. It is found that the band gap of WS{sub 2} decreases from 0.843 to 0 eV when the external pressure varies from 0 to 20 GPa, which implies that WS{sub 2} may transform from semiconductors to semimetal phase at a pressure about 20 GPa.

Preliminary X-ray analysis of twinned crystals of sarcosine dimethylglycine methyltransferase from Halorhodospira halochoris

International Nuclear Information System (INIS)

Kallio, Juha Pekka; Jänis, Janne; Nyyssölä, Antti; Hakulinen, Nina; Rouvinen, Juha

2009-01-01

The crystallization and preliminary X-ray diffraction analysis of sarcosine dimethylglycine methyltransferase from H. halochoris is reported. Sarcosine dimethylglycine methyltransferase (EC 2.1.1.157) is an enzyme from the extremely halophilic anaerobic bacterium Halorhodospira halochoris. This enzyme catalyzes the twofold methylation of sarcosine to betaine, with S-adenosylmethionine (AdoMet) as the methyl-group donor. This study presents the crystallization and preliminary X-ray analysis of recombinant sarcosine dimethylglycine methyltransferase produced in Escherichia coli. Mass spectroscopy was used to determine the purity and homogeneity of the enzyme material. Two different crystal forms, which initially appeared to be hexagonal and tetragonal, were obtained. However, on analyzing the diffraction data it was discovered that both crystal forms were pseudo-merohedrally twinned. The true crystal systems were monoclinic and orthorhombic. The monoclinic crystal diffracted to a maximum of 2.15 Å resolution and the orthorhombic crystal diffracted to 1.8 Å resolution

Morphological Transition in the Cellular Structure of Single Crystals of Nickel-Tungsten Alloys near the Congruent Melting Point

International Nuclear Information System (INIS)

Azhazha, V.M.; Ladygin, A.N.; Sverdlov, V.Ja.; Zhemanyuk, P.D.; Klochikhin, V.V.

2005-01-01

The structure and microhardness of single crystals of nickel-tungsten alloys containing 25-36 wt % W are investigated. The temperature gradient at the crystallization front and the velocity of the crystallization front are the variable parameters of directional crystallization. It is found that, when the velocity of the crystallization front is 4 mm/min, the morphology of the cellular structure of the single crystals grown from nickel-tungsten alloys changes from square cells to hexagonal cells at a tungsten content of greater than or equal to 31 wt %. As the velocity of the crystallization front increases to 10 mm/min, no morphological transition occurs. It is shown that impurities play an important role in the formation of a cellular structure with cells of different types

Facile synthesis of gold nanomaterials with unusual crystal structures.

Science.gov (United States)

Fan, Zhanxi; Huang, Xiao; Chen, Ye; Huang, Wei; Zhang, Hua

2017-11-01

Gold (Au) nanomaterials have attracted wide research attention, owing to their high chemical stability, promising catalytic properties, excellent biocompatibility, unique electronic structure and outstanding localized surface plasmon resonance (LSPR) absorption properties; all of which are closely related to their size and shape. Recently, crystal-phase-controlled synthesis of noble metal nanomaterials has emerged as a promising strategy to tune their physicochemical properties. This protocol describes the detailed experimental procedures for the crystal-phase-controlled syntheses of Au nanomaterials with unusual crystal structures under mild conditions. Briefly, pure hexagonal close-packed (hcp) Au square sheets (AuSSs) with a thickness of ∼2.4 nm are synthesized using a graphene-oxide-assisted method in which HAuCl 4 is reduced by oleylamine in a mixture of hexane and ethanol. By using pure hexane as the solvent, well-dispersed ultrathin hcp/face-centered cubic (fcc) Au nanowires with a diameter of ∼1.6 nm on graphene oxide can be obtained. Meanwhile, hcp/fcc Au square-like plates with a side length of 200-400 nm are prepared via the secondary growth of Au on the hcp AuSSs. Remarkably, hexagonal (4H) Au nanoribbons with a thickness of 2.0-6.0 nm can be synthesized with a one-pot colloidal method in which HAuCl 4 is reduced by oleylamine in a mixed solvent of hexane and 1,2-dichloropropane. It takes 17-37 h for the synthesis of these Au nanomaterials with unusual crystal structures. Transmission electron microscopy (TEM) and atomic force microscopy (AFM) are used to characterize the resultant Au nanomaterials, which could have many promising applications, such as biosensing, near-IR photothermal therapy, catalysis and surface-enhanced Raman scattering (SERS).

Crystal phase transition in LixNa1-xGdF4 solid solution nanocrystals - Tuning of optical properties

KAUST Repository

Bański, Mateusz; Afzaal, Mohammad; Cha, Dong Kyu; Wang, X.; Tan, Hua; Misiewicz, Jan J.; Podhorodecki, Artur P.

2014-01-01

field symmetry and emission properties from doped europium (Eu3+) ions. We report that for lithium (Li+) substitution <15%, the hexagonal crystal field is preferred, while the Eu3+ emission is already tuned, whereas at higher Li+ substitution, a phase

Nanoscale elasticity mappings of micro-constituents of abalone shell by band excitation-contact resonance force microscopy

Science.gov (United States)

Li, Tao; Zeng, Kaiyang

2014-01-01

The macroscopic mechanical properties of the abalone shell have been studied extensively in the literature, but the in situ nanoscale elasticity of various micro-constituents in the shell have not been characterized and reported yet. In this study, the nanoscale elasticity mappings including different micro-constituents in abalone shell were observed by using the Contact Resonance Force Microscopy (CR-FM) technique. CR-FM is one of the advanced scanning probe microscopy techniques that is able to quantify the local elastic moduli of various materials in a non-destructive manner. Instead of an average value, an elasticity mapping that reveals the nanoscale variations of elastic moduli with location can be extracted and correlated with the topography of the structure. Therefore in this study, by adopting the CR-FM technique that is incorporated with the band excitation technique, the elasticity variations of the abalone shell caused by different micro-constituents and crystal orientations are reported, and the elasticity values of the aragonite and calcite nanograins are quantified.The macroscopic mechanical properties of the abalone shell have been studied extensively in the literature, but the in situ nanoscale elasticity of various micro-constituents in the shell have not been characterized and reported yet. In this study, the nanoscale elasticity mappings including different micro-constituents in abalone shell were observed by using the Contact Resonance Force Microscopy (CR-FM) technique. CR-FM is one of the advanced scanning probe microscopy techniques that is able to quantify the local elastic moduli of various materials in a non-destructive manner. Instead of an average value, an elasticity mapping that reveals the nanoscale variations of elastic moduli with location can be extracted and correlated with the topography of the structure. Therefore in this study, by adopting the CR-FM technique that is incorporated with the band excitation technique, the

Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study

Energy Technology Data Exchange (ETDEWEB)

Xu, Xuewen, E-mail: xuxuewen@hebut.edu.cn [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Fu, Kun [School of Computer Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li, Lanlan; Lu, Zunming; Zhang, Xinghua; Fan, Ying; Lin, Jing; Liu, Guodong; Luo, Hongzhi; Tang, Chengchun [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)

2013-06-15

We systematically investigated the crystal structure, stability, elastic properties, chemical bonding and electronic properties of the early-transition-metal monoborides (TMBs, where TM=Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Mo, and W) using the ab initio calculations based on the density functional theory. The results indicated that all 11 TMBs crystallized to a CrB-type structure are thermodynamically and mechanically stable. The elastic constants were calculated using the finite strain method. The correlation between the electronic structure and elastic properties was discussed. YB was found to have high machinability (B/C{sub 44}=1.73) and low hardness (C{sub 44}=43 GPa). The weak interaction between the interleaved yttrium planes and weak pd bonding resulted in the good machinability of YB.

Micromechanical properties of C70 single crystals in the temperature range 77-350 K

International Nuclear Information System (INIS)

Lubenets, S.V.; Natsik, V.D.; Fomenko, L.S.; Rusakova, A.V.; Natsik, V.D.; Osip'yan, Yu.A.; Orlov, V.I.; Sidorov, N.S.; Izotov, A.N.

2012-01-01

Hexagonal single crystals of C 70 up to a size down to 1-2 mm were grown which allowed for the first time to investigate their low-temperature mechanical properties. Morphology, microplasticity anisotropy and the temperature dependence of Vickers microhardness HV (T) of the C 70 crystals in the temperature range 77-350 K involving all known phase transitions have been studied with the aid of optical microscopy and microindentation. The association of the features of HV (T) dependence with orientation phase transformations has been analyzed. It is suggested that anisotropy of microplasticity in the C 70 crystals correlates with the active slip systems.

CMFD and GPU acceleration on method of characteristics for hexagonal cores

International Nuclear Information System (INIS)

Han, Yu; Jiang, Xiaofeng; Wang, Dezhong

2014-01-01

Highlights: • A merged hex-mesh CMFD method solved via tri-diagonal matrix inversion. • Alternative hardware acceleration of using inexpensive GPU. • A hex-core benchmark with solution to confirm two acceleration methods. - Abstract: Coarse Mesh Finite Difference (CMFD) has been widely adopted as an effective way to accelerate the source iteration of transport calculation. However in a core with hexagonal assemblies there are non-hexagonal meshes around the edges of assemblies, causing a problem for CMFD if the CMFD equations are still to be solved via tri-diagonal matrix inversion by simply scanning the whole core meshes in different directions. To solve this problem, we propose an unequal mesh CMFD formulation that combines the non-hexagonal cells on the boundary of neighboring assemblies into non-regular hexagonal cells. We also investigated the alternative hardware acceleration of using graphics processing units (GPU) with graphics card in a personal computer. The tool CUDA is employed, which is a parallel computing platform and programming model invented by the company NVIDIA for harnessing the power of GPU. To investigate and implement these two acceleration methods, a 2-D hexagonal core transport code using the method of characteristics (MOC) is developed. A hexagonal mini-core benchmark problem is established to confirm the accuracy of the MOC code and to assess the effectiveness of CMFD and GPU parallel acceleration. For this benchmark problem, the CMFD acceleration increases the speed 16 times while the GPU acceleration speeds it up 25 times. When used simultaneously, they provide a speed gain of 292 times

CMFD and GPU acceleration on method of characteristics for hexagonal cores

Energy Technology Data Exchange (ETDEWEB)

Han, Yu, E-mail: hanyu1203@gmail.com [School of Nuclear Science and Engineering, Shanghai Jiaotong University, Shanghai 200240 (China); Jiang, Xiaofeng [Shanghai NuStar Nuclear Power Technology Co., Ltd., No. 81 South Qinzhou Road, XuJiaHui District, Shanghai 200000 (China); Wang, Dezhong [School of Nuclear Science and Engineering, Shanghai Jiaotong University, Shanghai 200240 (China)

2014-12-15

Highlights: • A merged hex-mesh CMFD method solved via tri-diagonal matrix inversion. • Alternative hardware acceleration of using inexpensive GPU. • A hex-core benchmark with solution to confirm two acceleration methods. - Abstract: Coarse Mesh Finite Difference (CMFD) has been widely adopted as an effective way to accelerate the source iteration of transport calculation. However in a core with hexagonal assemblies there are non-hexagonal meshes around the edges of assemblies, causing a problem for CMFD if the CMFD equations are still to be solved via tri-diagonal matrix inversion by simply scanning the whole core meshes in different directions. To solve this problem, we propose an unequal mesh CMFD formulation that combines the non-hexagonal cells on the boundary of neighboring assemblies into non-regular hexagonal cells. We also investigated the alternative hardware acceleration of using graphics processing units (GPU) with graphics card in a personal computer. The tool CUDA is employed, which is a parallel computing platform and programming model invented by the company NVIDIA for harnessing the power of GPU. To investigate and implement these two acceleration methods, a 2-D hexagonal core transport code using the method of characteristics (MOC) is developed. A hexagonal mini-core benchmark problem is established to confirm the accuracy of the MOC code and to assess the effectiveness of CMFD and GPU parallel acceleration. For this benchmark problem, the CMFD acceleration increases the speed 16 times while the GPU acceleration speeds it up 25 times. When used simultaneously, they provide a speed gain of 292 times.

Mechanical metamaterials at the theoretical limit of isotropic elastic stiffness

Science.gov (United States)

Berger, J. B.; Wadley, H. N. G.; McMeeking, R. M.

2017-02-01

A wide variety of high-performance applications require materials for which shape control is maintained under substantial stress, and that have minimal density. Bio-inspired hexagonal and square honeycomb structures and lattice materials based on repeating unit cells composed of webs or trusses, when made from materials of high elastic stiffness and low density, represent some of the lightest, stiffest and strongest materials available today. Recent advances in 3D printing and automated assembly have enabled such complicated material geometries to be fabricated at low (and declining) cost. These mechanical metamaterials have properties that are a function of their mesoscale geometry as well as their constituents, leading to combinations of properties that are unobtainable in solid materials; however, a material geometry that achieves the theoretical upper bounds for isotropic elasticity and strain energy storage (the Hashin-Shtrikman upper bounds) has yet to be identified. Here we evaluate the manner in which strain energy distributes under load in a representative selection of material geometries, to identify the morphological features associated with high elastic performance. Using finite-element models, supported by analytical methods, and a heuristic optimization scheme, we identify a material geometry that achieves the Hashin-Shtrikman upper bounds on isotropic elastic stiffness. Previous work has focused on truss networks and anisotropic honeycombs, neither of which can achieve this theoretical limit. We find that stiff but well distributed networks of plates are required to transfer loads efficiently between neighbouring members. The resulting low-density mechanical metamaterials have many advantageous properties: their mesoscale geometry can facilitate large crushing strains with high energy absorption, optical bandgaps and mechanically tunable acoustic bandgaps, high thermal insulation, buoyancy, and fluid storage and transport. Our relatively simple

Atomistic calculations of interface elastic properties in noncoherent metallic bilayers

International Nuclear Information System (INIS)

Mi Changwen; Jun, Sukky; Kouris, Demitris A.; Kim, Sung Youb

2008-01-01

The paper describes theoretical and computational studies associated with the interface elastic properties of noncoherent metallic bicrystals. Analytical forms of interface energy, interface stresses, and interface elastic constants are derived in terms of interatomic potential functions. Embedded-atom method potentials are then incorporated into the model to compute these excess thermodynamics variables, using energy minimization in a parallel computing environment. The proposed model is validated by calculating surface thermodynamic variables and comparing them with preexisting data. Next, the interface elastic properties of several fcc-fcc bicrystals are computed. The excess energies and stresses of interfaces are smaller than those on free surfaces of the same crystal orientations. In addition, no negative values of interface stresses are observed. Current results can be applied to various heterogeneous materials where interfaces assume a prominent role in the systems' mechanical behavior

Hexagonal OsB{sub 2}: Sintering, microstructure and mechanical properties

Energy Technology Data Exchange (ETDEWEB)

Xie, Zhilin [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Lugovy, Mykola [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Institute for Problems of Materials Science, 3 Krzhizhanivskii Str., Kyiv 03142 (Ukraine); Orlovskaya, Nina, E-mail: Nina.Orlovskaya@ucf.edu [Department of Mechanical and Aerospace Engineering, University of Central Florida, Orlando, FL 32816 (United States); Graule, Thomas; Kuebler, Jakob [Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for High Performance Ceramics, CH-8600 Dubendorf (Switzerland); Mueller, Martin [Laboratory of Mechanical Metallurgy, EPFL, CH-1015 Lausanne (Switzerland); Gao, Huili [Department of Mechanical Engineering, Texas A& M University, College Station, TX 77843 (United States); Radovic, Miladin [Department of Materials Science and Engineering, Texas A& M University, College Station, TX 77843 (United States); Cullen, David A. [Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

2015-06-15

Highlights: • ReB{sub 2}-type hexagonal OsB{sub 2} powder has been densified by spark plasma sintering. • The sintered OsB{sub 2} contains ∼80 wt.% hexagonal and ∼20 wt.% orthorhombic phases. • The average grain size of the sintered OsB{sub 2} sample was 0.56 ± 0.26 μm. • H = 31 ± 9 GPa and E = 574 ± 112 GPa measured by nanoindentation. - Abstract: The metastable high pressure ReB{sub 2}-type hexagonal OsB{sub 2} bulk ceramics was produced by spark plasma sintering. The phase composition, microstructure, and mechanical behavior of the sintered OsB{sub 2} were studied by X-ray diffraction, optical microscopy, TEM, SEM, EDS, and nanoindentation. The produced ceramics was rather porous and contained a mixture of hexagonal (∼80 wt.%) and orthorhombic (∼20 wt.%) phases as identified by X-ray diffraction and EBSD analysis. Two boron-rich phases, which do not contain Os, were also identified by TEM and SEM/EDS analysis. Nanoindentation measurements yielded a hardness of 31 ± 9 GPa and Young’s modulus of 574 ± 112 GPa, indicating that the material is rather hard and very stiff; however, it is very prone to crack formation and propagation, which is indicative of a very brittle nature of this material. Improvements in the sintering regime are required in order to produce dense, homogeneous and single phase hexagonal OsB{sub 2} bulk ceramics.

Hexagonal undersampling for faster MRI near metallic implants.

Science.gov (United States)

Sveinsson, Bragi; Worters, Pauline W; Gold, Garry E; Hargreaves, Brian A

2015-02-01

Slice encoding for metal artifact correction acquires a three-dimensional image of each excited slice with view-angle tilting to reduce slice and readout direction artifacts respectively, but requires additional imaging time. The purpose of this study was to provide a technique for faster imaging around metallic implants by undersampling k-space. Assuming that areas of slice distortion are localized, hexagonal sampling can reduce imaging time by 50% compared with conventional scans. This work demonstrates this technique by comparisons of fully sampled images with undersampled images, either from simulations from fully acquired data or from data actually undersampled during acquisition, in patients and phantoms. Hexagonal sampling is also shown to be compatible with parallel imaging and partial Fourier acquisitions. Image quality was evaluated using a structural similarity (SSIM) index. Images acquired with hexagonal undersampling had no visible difference in artifact suppression from fully sampled images. The SSIM index indicated high similarity to fully sampled images in all cases. The study demonstrates the ability to reduce scan time by undersampling without compromising image quality. © 2014 Wiley Periodicals, Inc.

Impact of interaction range and curvature on crystal growth of particles confined to spherical surfaces

NARCIS (Netherlands)

Paquay, S.; Both, G.-J.; Van Der Schoot, P.P.A.M.

2017-01-01

When colloidal particles form a crystal phase on a spherical template, their packing is governed by the effective interaction between them and the elastic strain of bending the growing crystal. For example, if growth commences under appropriate conditions, and the isotropic crystal that forms

The new ternary pnictides Er12Ni30P21 and Er13Ni25As19: Crystal structures and magnetic properties

International Nuclear Information System (INIS)

Oryshchyn, Stepan; Babizhetskyy, Volodymyr; Zhak, Olga; Zelinska, Mariya; Pivan, Jean-Yves; Duppel, Viola; Simon, Arndt; Kienle, Lorenz

2010-01-01

The new ternary pnictides Er 12 Ni 30 P 21 and Er 13 Ni 25 As 19 have been synthesized from the elements. They crystallize with hexagonal structures determined from single-crystal X-ray data for Er 12 Ni 30 P 21 (space group P6 3 /m, a=1.63900(3) nm, c=0.37573(1) nm, Z=1, R F =0.062 for 1574 F-values and 74 variable parameters), and for Er 13 Ni 25 As 19 (Tm 13 Ni 25 As 19 -type structure, space group P6-bar , a=1.6208(1) nm, c=0.38847(2) nm, Z=1, R F =0.026 for 1549 F-values and 116 variable parameters). These compounds belong to a large family of hexagonal structures with a metal-metalloid ratio of 2:1. HRTEM investigations were conducted to probe for local ordering of the disordered structure at the nanoscale. The magnetic properties of the phosphide Er 12 Ni 30 P 21 have been studied in the temperature of range 2 eff =9.59 μ B corresponds to the theoretical value of Er 3+ . - Graphical abstract: The new ternary pnictides Er 12 Ni 30 P 21 and Er 13 Ni 25 As 19 have been synthesized from the elements. They crystallize with hexagonal structures determined from single-crystal X-ray data. The compounds belong to a large family of structures with a metal-metalloid ratio of 2:1. HRTEM investigations were conducted to probe for local ordering of the disordered structure at the nanoscale. Display Omitted

Neutron transmission measurements of zinc and lead single crystals

International Nuclear Information System (INIS)

Adib, M.; Abdel-Kawy, A.

1988-01-01

Neutron transmission measurements of zinc and lead single crystals have been carried out in a neutron wavelength band from 0.03 to 0.55 nm at different orientations of the crystal with regard to the beam direction. The measurements were performed using both time-of-flight and fixed-angle scattering spectrometers installed in front of the ET-RR-1 reactor horizontal channels. It was found that the position of the observed dips in the neutron transmission measurements corresponded to the reflections from the (h k l) planes of the hexagonal zinc single crystal which was cut along the (0 0 2) plane, while in the case of lead, the single crystal was cut perpendicular to the (3 1 1) plane. The reflectivity from the (0 0 2) plane of zinc was determined using both transmission and reflection methods. The maximum reflectivity was found to be 55% when the zinc crystal was orientated at 45 0 to the beam direction. The wavelength spread of the observed reflectivity curve was found to be in agreement with the calculated one, taking into consideration the spectrometer's resolution and the crystal mosaic spread. (author)

Ytterbium-doped large-mode-area photonic crystal fiber amplifier with gain shaping for use at long wavelengths

DEFF Research Database (Denmark)

Petersen, Sidsel Rübner; Alkeskjold, Thomas T.; Poli, Federica

2012-01-01

A large-mode-area Ytterbium-doped photonic crystal fiber amplifier with efficient suppression of amplified spontaneous emission is presented. The fiber cladding consists of a hexagonal lattice of air holes, where three rows are replaced with circular high-index inclusions. Seven missing air holes...

STM imaging of electronic waves on the surface of Bi2Te3: topologically protected surface states and hexagonal warping effects

Energy Technology Data Exchange (ETDEWEB)

Alpichshev, Zhanybek; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept.; Analytis, J.G.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept.; Chu, J.-H.; Fisher, I.R.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.; Chen, Y.L.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept.; Shen, Z.X.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.; Fang, A.; /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.; Kapitulnik, A.; /SIMES, Stanford /SLAC /Stanford U., Phys. Dept. /Stanford U., Appl. Phys. Dept.

2010-06-02

Scanning tunneling spectroscopy studies on high-quality Bi{sub 2}Te{sub 3} crystals exhibit perfect correspondence to ARPES data, hence enabling identification of different regimes measured in the local density of states (LDOS). Oscillations of LDOS near a step are analyzed. Within the main part of the surface band oscillations are strongly damped, supporting the hypothesis of topological protec- tion. At higher energies, as the surface band becomes concave, oscillations appear which disperse with a particular wave-vector that may result from an unconventional hexagonal warping term.

Crystallization and preliminary X-ray characterization of prolyl tripeptidyl aminopeptidase from Porphyromonas gingivalis

Energy Technology Data Exchange (ETDEWEB)

Nakajima, Yoshitaka; Ito, Kiyoshi; Xu, Yue; Yamada, Nozomi; Onohara, Yuko; Ito, Takashi; Yoshimoto, Tadashi [Graduate School of Biomedical Sciences, Nagasaki University, Nagasaki 852-8521 (Japan)

2005-12-01

P. gingivalis prolyl tripeptidyl aminopeptidase has been crystallized by the vapour-diffusion method. Diffraction data have been collected and processed to 2.1 Å resolution. A recombinant form of prolyl tripeptidyl aminopeptidase from Porphyromonas gingivalis has been crystallized by the hanging-drop vapour-diffusion method using potassium sodium tartrate as a precipitating agent. The crystals belong to the hexagonal space group P6{sub 3}22, with unit-cell parameters a = b = 149.4, c = 159.7 Å. The crystals are most likely to contain one subunit of a dimer in the asymmetric unit, with a V{sub M} value of 3.14 Å{sup 3} Da{sup −1}. Diffraction data were collected to 2.1 Å resolution using synchrotron radiation at the BL5 station of the Photon Factory.

Ultrasonic texture characterization of aluminum, zirconium and titanium alloys

International Nuclear Information System (INIS)

Anderson, A.J.

1997-01-01

This work attempts to show the feasibility of nondestructive characterization of non-ferrous alloys. Aluminum alloys have a small single crystal anisotropy which requires very precise ultrasonic velocity measurements for derivation of orientation distribution coefficients (ODCs); the precision in the ultrasonic velocity measurement required for aluminum alloys is much greater than is necessary for iron alloys or other alloys with a large single crystal anisotropy. To provide greater precision, some signal processing corrections need to be applied to account for the inherent, half-bandwidth offset in triggered pulses when using a zero-crossing technique for determining ultrasonic velocity. In addition, alloys with small single crystal anisotropy show a larger dependence on the single crystal elastic constants (SCECs) when predicting ODCs which require absolute velocity measurements. Attempts were made to independently determine these elastics constants in an effort to improve correlation between ultrasonically derived ODCs and diffraction derived ODCs. The greater precision required to accurately derive ODCs in aluminum alloys using ultrasonic nondestructive techniques is easily attainable. Ultrasonically derived ODCs show good correlation with derivations made by Bragg diffraction techniques, both neutron and X-ray. The best correlation was shown when relative velocity measurements could be used in the derivations of the ODCs. Calculation of ODCs in materials with hexagonal crystallites can also be done. Because of the crystallite symmetries, more information can be extracted using ultrasonic techniques, but at a cost of requiring more physical measurements. Some industries which use materials with hexagonal crystallites, e.g. zirconium alloys and titanium, have traditionally used texture parameters which provide some specialized measure of the texture. These texture parameters, called Kearns factors, can be directly related to ODCs

Elastic constants of the hard disc system in the self-consistent free volume approximation

International Nuclear Information System (INIS)

Wojciechowski, K.W.

1990-09-01

Elastic moduli of the two dimensional hard disc crystal are determined exactly within the Kirkwood self-consistent free volume approximation and compared with the Monte Carlo simulation results. (author). 22 refs, 1 fig., 1 tab

Electronic, elastic, thermodynamic properties and structure disorder of γ-AlON solid solution from ab initio calculations

International Nuclear Information System (INIS)

Wang, Yuezhong; Lu, Tiecheng; Zhang, Rongshi; Jiang, Shengli; Qi, Jianqi; Wang, Ying; Chen, Qingyun; Miao, Naihua; He, Duanwei

2013-01-01

Highlights: ► We reassess the chemical bonding character of γ-AlON which shows strong ionicity. ► γ-AlON single-crystals exhibit highly elastic anisotropy. ► The thermodynamic properties are investigated in a wider temperature/pressure range. ► γ-AlON is an O/N partially disordered structure. - Abstract: Spinel aluminium oxynitride (γ-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that γ-AlON exhibits strong ionicity, as quantitatively expressed by (Al O 2.43+ ) 15 (Al T 2.41+ ) 8 (O 1.64- ) 27 (N 2.27- ) 5 from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of γ-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of γ-AlON solid solution by investigating nine possible crystal structures. It is found that γ-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties.

New approach for direct chemical synthesis of hexagonal Co nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Abel, Frank M., E-mail: fabel@udel.edu [Physics and Astronomy, University of Delaware (United States); Tzitzios, Vasilis [Institute of Nanoscience and Nanotechnology, NCSR, Demokritos (Greece); Hadjipanayis, George C. [Physics and Astronomy, University of Delaware (United States)

2016-02-15

In this paper, we explore the possibility of producing hexagonal Cobalt nanoparticles, with high saturation magnetization by direct chemical synthesis. The nanoparticles were synthesized by reduction of anhydrous cobalt (II) chloride by NaBH{sub 4} in tetraglyme at temperatures in the range of 200–270 °C under a nitrogen–hydrogen atmosphere. The reactions were done at high temperatures to allow for the formation of as-made hexagonal cobalt. The size of the particles was controlled by the addition of different surfactants. The best magnetic properties so far were obtained on spherical hexagonal Co nanoparticles with an average size of 45 nm, a saturation magnetization of 143 emu/g and coercivity of 500 Oe. the saturation magnetization and coercivity were further improved by annealing the Co nanoparticles leading to saturation magnetization of 160 emu/g and coercivity of 540 Oe. - Highlights: • We synthesized hexagonal cobalt nanoparticles by a new wet chemical method. • We considered the effects of different surfactants on particles magnetic properties. • The as-made Co nanoparticles had magnetic properties of 143 emu/g and 500 Oe. • After annealing magnetic properties of 160 emu/g and 540 Oe were obtained.

Growth and characterization of Sm3+ doped cerium oxalate single crystals

Directory of Open Access Journals (Sweden)

Minu Mary C

2016-07-01

Full Text Available Single crystals of Sm3+ doped cerium oxalate decahydrate were synthesized using single diffusion gel technique and the conditions influencing the size, morphology, nucleation density and quality of the crystals were optimized. Highly transparent single crystals of average size 3 mm × 2 mm × 1 mm with well-defined hexagonal morphology were grown during a time period of two weeks. X-ray powder diffraction analysis revealed that the grown crystals crystallize in the monoclinic system with space group P21/c as identical with the pure cerium oxalate. The various functional groups of the oxalate ligand and the water of crystallization were identified by Fourier transform infrared spectroscopy. The photoluminescence spectrum of the Sm3+ doped cerium oxalate indicated that the Sm3+ ions are optically active in the cerium oxalate matrix. The crystal has a strong and efficient orange red emission with a wavelength peak at 595 nm and hence can be effectively used for optical amplification. Microhardness measurements of the crystal revealed that they belong to the soft material category.

Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

Energy Technology Data Exchange (ETDEWEB)

Tiriolo, Raffaele [Department of Medical and Surgical Sciences, University Magna Graecia of Catanzaro, Viale Europa 88100 Catanzaro Italy; Rangnekar, Neel [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Zhang, Han [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Shete, Meera [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Bai, Peng [Department of Chemistry and Chemistry Theory Center, University of Minnesota, 207 Pleasant St SE Minneapolis MN 55455 USA; Nelson, John [Characterization Facility, University of Minnesota, 12 Shepherd Labs, 100 Union St. S.E. Minneapolis MN 55455 USA; Karapetrova, Evguenia [Surface Scattering and Microdiffraction, X-ray Science Division, Argonne National Laboratory, 9700 S. Cass Ave, Building 438-D002 Argonne IL 60439 USA; Macosko, Christopher W. [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA; Siepmann, Joern Ilja [Department of Chemistry and Chemistry Theory Center, University of Minnesota, 207 Pleasant St SE Minneapolis MN 55455 USA; Lamanna, Ernesto [Department of Health Sciences, University Magna Graecia of Catanzaro, Viale Europa 88100 Catanzaro Italy; Lavano, Angelo [Department of Medical and Surgical Sciences, University Magna Graecia of Catanzaro, Viale Europa 88100 Catanzaro Italy; Tsapatsis, Michael [Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave SE Minneapolis MN 55455 USA

2017-05-08

A low-temperature synthesis coupled with mild activation produces zeolite films exhibiting low dielectric constant (low-k) matching the theoretically predicted and experimentally measured values for single crystals. This synthesis and activation method allows for the fabrication of a device consisting of a b-oriented film of the pure-silica zeolite MFI (silicalite-1) supported on a gold-coated silicon wafer. The zeolite seeds are assembled by a manual assembly process and subjected to optimized secondary growth conditions that do not cause corrosion of the gold underlayer, while strongly promoting in-plane growth. The traditional calcination process is replaced with a non-thermal photochemical activation to ensure preservation of an intact gold layer. The dielectric constant (k), obtained through measurement of electrical capacitance in a metal-insulator-metal configuration, highlights the ultralow k approximate to 1.7 of the synthetized films, which is among the lowest values reported for an MFI film. There is large improvement in elastic modulus of the film (E approximate to 54 GPa) over previous reports, potentially allowing for integration into silicon wafer processing technology.

Bulk crystal growth and electronic characterization of the 3D Dirac semimetal Na3Bi

Directory of Open Access Journals (Sweden)

Satya K. Kushwaha

2015-04-01

Full Text Available High quality hexagon plate-like Na3Bi crystals with large (001 plane surfaces were grown from a molten Na flux. The freshly cleaved crystals were analyzed by low temperature scanning tunneling microscopy and angle-resolved photoemission spectroscopy, allowing for the characterization of the three-dimensional (3D Dirac semimetal (TDS behavior and the observation of the topological surface states. Landau levels were observed, and the energy-momentum relations exhibited a linear dispersion relationship, characteristic of the 3D TDS nature of Na3Bi. In transport measurements on Na3Bi crystals, the linear magnetoresistance and Shubnikov-de Haas quantum oscillations are observed for the first time.

Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources.

Science.gov (United States)

Tang, M X; Zhang, Y Y; E, J C; Luo, S N

2018-05-01

Polychromatic synchrotron undulator X-ray sources are useful for ultrafast single-crystal diffraction under shock compression. Here, simulations of X-ray diffraction of shock-compressed single-crystal tantalum with realistic undulator sources are reported, based on large-scale molecular dynamics simulations. Purely elastic deformation, elastic-plastic two-wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission-mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X-ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of the diffraction patterns is discussed.

Chiral Asymmetric Structures in Aspartic Acid and Valine Crystals Assessed by Atomic Force Microscopy.

Science.gov (United States)

Teschke, Omar; Soares, David Mendez

2016-03-29

Structures of crystallized deposits formed by the molecular self-assembly of aspartic acid and valine on silicon substrates were imaged by atomic force microscopy. Images of d- and l-aspartic acid crystal surfaces showing extended molecularly flat sheets or regions separated by single molecule thick steps are presented. Distinct orientation surfaces were imaged, which, combined with the single molecule step size, defines the geometry of the crystal. However, single molecule step growth also reveals the crystal chirality, i.e., growth orientations. The imaged ordered lattice of aspartic acid (asp) and valine (val) mostly revealed periodicities corresponding to bulk terminations, but a previously unreported molecular hexagonal lattice configuration was observed for both l-asp and l-val but not for d-asp or d-val. Atomic force microscopy can then be used to identify the different chiral forms of aspartic acid and valine crystals.

Hexagon OPE resummation and multi-Regge kinematics

Energy Technology Data Exchange (ETDEWEB)

Drummond, J.M. [School of Physics & Astronomy, University of Southampton,Highfield, Southampton, SO17 1BJ (United Kingdom); Theory Division, Physics Department, CERN,CH-1211 Geneva 23 (Switzerland); LAPTh, CNRS, Université de Savoie,9 Chemin de Bellevue, F-74941 Annecy-le-Vieux Cedex (France); Papathanasiou, G. [LAPTh, CNRS, Université de Savoie,9 Chemin de Bellevue, F-74941 Annecy-le-Vieux Cedex (France)

2016-02-29

We analyse the OPE contribution of gluon bound states in the double scaling limit of the hexagonal Wilson loop in planar N=4 super Yang-Mills theory. We provide a systematic procedure for perturbatively resumming the contributions from single-particle bound states of gluons and expressing the result order by order in terms of two-variable polylogarithms. We also analyse certain contributions from two-particle gluon bound states and find that, after analytic continuation to the 2→4 Mandelstam region and passing to multi-Regge kinematics (MRK), only the single-particle gluon bound states contribute. From this double-scaled version of MRK we are able to reconstruct the full hexagon remainder function in MRK up to five loops by invoking single-valuedness of the results.

Raman Scattering Study of the Soft Phonon Mode in the Hexagonal Ferroelectric Crystal KNiCl 3

Science.gov (United States)

Machida, Ken-ichi; Kato, Tetsuya; Chao, Peng; Iio, Katsunori

1997-10-01

Raman spectra of some phonon modes of the hexagonal ferroelectriccrystal KNiCl3are obtained in the temperature range between 290 K and 590 K, which includes the structural phase transition point T2(=561 K) at which previous measurements of dielectric constant and spontaneouspolarization as a function of temperature had shown that KNiCl3 undergoes a transition between polar phases II and III. An optical birefringence measurement carried outas a complement to the present Raman scattering revealed that this transition is of second order. Towards this transition point, the totally symmetric phonon mode with the lowest frequency observed in the room-temperature phasewas found to soften with increasing temperature.The present results provide new information on the phase-transitionmechanism and the space groups of thehigher (II)- and lower (III)-symmetric phases around T2.

Crystal structure and magnetic properties of Tb6FeSb2

International Nuclear Information System (INIS)

Cai Gemei; Zhang Jiliang; He Wei; Qin Pingli; Zeng Lingmin

2006-01-01

The crystal structure and magnetic properties of Tb 6 FeSb 2 has been investigated for the first time. The compound crystallizes in the hexagonal, space group P6-bar 2m (No. 189) with the Ho 6 FeSb 2 structure type and lattice parameters a=8.1942(5)A, c=4.1758(3)A, z=1 and D calc =8.564g/cm 3 . Its magnetic properties were measured between 85 and 420K. The Curie temperature T c =256K was obtained using the method of intersecting tangents, and the effective paramagnetic moment was μ eff =9.32μ B per Tb atom

Impedance method for measuring shear elasticity of liquids

Science.gov (United States)

Badmaev, B. B.; Dembelova, T. S.; Damdinov, B. B.; Gulgenov, Ch. Zh.

2017-11-01

Experimental results of studying low-frequency (74 kHz) shear elasticity of polymer liquids by the impedance method (analogous to the Mason method) are presented. A free-volume thick liquid layer is placed on the horizontal surface of a piezoelectric quartz crystal with dimensions 34.7 × 12 × 5.5 cm. The latter performs tangential vibrations at resonance frequency. The liquid layer experiences shear strain, and shear waves should propagate in it. From the theory of the method, it follows that, with an increase in the layer thickness, both real and imaginary resonance frequency shifts should exhibit damped oscillations and tend to limiting values. For the liquids under study, the imaginary frequency shift far exceeds the real one, which testifies to the presence of bulk shear elasticity.