WorldWideScience

Sample records for equilibrium structure elastic

  1. Equilibrium theory for braided elastic filaments

    Science.gov (United States)

    van der Heijden, Gert

    Motivated by supercoiling of DNA and other filamentous structures, we formulate a theory for equilibria of 2-braids, i.e., structures formed by two elastic rods winding around each other in continuous contact and subject to a local interstrand interaction. Unlike in previous work no assumption is made on the shape of the contact curve. Rather, this shape is found as part of the solution. The theory is developed in terms of a moving frame of directors attached to one of the strands with one of the directors pointing to the position of the other strand. The constant-distance constraint is automatically satisfied by the introduction of what we call braid strains. The price we pay is that the potential energy involves arclength derivatives of these strains, thus giving rise to a second-order variational problem. The Euler-Lagrange equations for this problem give balance equations for the overall braid force and moment referred to the moving frame as well as differential equations that can be interpreted as effective constitutive relations encoding the effect that the second strand has on the first as the braid deforms under the action of end loads. Simple analytical cases are discussed first and used as starting solutions in parameter continuation studies to compute classes of both open and closed (linked or knotted) braid solutions.

  2. Elastic Equilibrium of Porous Cosserat Media with Double Porosity

    Directory of Open Access Journals (Sweden)

    Roman Janjgava

    2016-01-01

    Full Text Available The static equilibrium of porous elastic materials with double porosity is considered in the case of an elastic Cosserat medium. The corresponding three-dimensional system of differential equations is derived. Detailed consideration is given to the case of plane deformation. A two-dimensional system of equations of plane deformation is written in the complex form and its general solution is represented by means of three analytic functions of a complex variable and two solutions of Helmholtz equations. The constructed general solution enables one to solve analytically a sufficiently wide class of plane boundary value problems of the elastic equilibrium of porous Cosserat media with double porosity. A concrete boundary value problem for a concentric ring is solved.

  3. Equilibrium with arbitrary market structure

    DEFF Research Database (Denmark)

    Grodal, Birgit; Vind, Karl

    2005-01-01

    Fifty years ago Arrow [1] introduced contingent commodities and Debreu [4] observed that this reinterpretation of a commodity was enough to apply the existing general equilibrium theory to uncertainty and time. This interpretation of general equilibrium theory is the Arrow-Debreu model....... The complete market predicted by this theory is clearly unrealistic, and Radner [10] formulated and proved existence of equilibrium in a multiperiod model with incomplete markets. In this paper the Radner result is extended. Radner assumed a specific structure of markets, independence of preferences...

  4. The geometry of structural equilibrium.

    Science.gov (United States)

    McRobie, Allan

    2017-03-01

    Building on a long tradition from Maxwell, Rankine, Klein and others, this paper puts forward a geometrical description of structural equilibrium which contains a procedure for the graphic analysis of stress resultants within general three-dimensional frames. The method is a natural generalization of Rankine's reciprocal diagrams for three-dimensional trusses. The vertices and edges of dual abstract 4-polytopes are embedded within dual four-dimensional vector spaces, wherein the oriented area of generalized polygons give all six components (axial and shear forces with torsion and bending moments) of the stress resultants. The relevant quantities may be readily calculated using four-dimensional Clifford algebra. As well as giving access to frame analysis and design, the description resolves a number of long-standing problems with the incompleteness of Rankine's description of three-dimensional trusses. Examples are given of how the procedure may be applied to structures of engineering interest, including an outline of a two-stage procedure for addressing the equilibrium of loaded gridshell rooves.

  5. The geometry of structural equilibrium

    Science.gov (United States)

    2017-01-01

    Building on a long tradition from Maxwell, Rankine, Klein and others, this paper puts forward a geometrical description of structural equilibrium which contains a procedure for the graphic analysis of stress resultants within general three-dimensional frames. The method is a natural generalization of Rankine’s reciprocal diagrams for three-dimensional trusses. The vertices and edges of dual abstract 4-polytopes are embedded within dual four-dimensional vector spaces, wherein the oriented area of generalized polygons give all six components (axial and shear forces with torsion and bending moments) of the stress resultants. The relevant quantities may be readily calculated using four-dimensional Clifford algebra. As well as giving access to frame analysis and design, the description resolves a number of long-standing problems with the incompleteness of Rankine’s description of three-dimensional trusses. Examples are given of how the procedure may be applied to structures of engineering interest, including an outline of a two-stage procedure for addressing the equilibrium of loaded gridshell rooves. PMID:28405361

  6. The elastic relaxation energy and equilibrium aspect ratio of self-organized pyramidal quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Wangmin [College of Mechanical and Electrical Engineering, Zhejiang University of Technology, Hangzhou 310032 (China)], E-mail: wangminzhou@sohu.com; Cai Chengyu [College of Mechanical and Electrical Engineering, Zhejiang University of Technology, Hangzhou 310032 (China); Yin Shuyuan [College of Science, Zhejiang University of Technology, Hangzhou 310032 (China); Wang Chongyu [Department of Physics, Tsinghua University, Beijing 100084 (China)

    2008-12-30

    The formation of dislocation-free three-dimensional island by heteroepitaxial growth of lattice-mismatched materials is used to produce quantum dots. The equilibrium shape of these islands results from the competition between surface and elastic energies. The system Ge/Si has been studied in detail. The elastic relaxation energy of the islands has been calculated within a continuum elasticity theory using finite element method, and the fitted function of relaxation factor with respect to aspect ratio, and functional relation between the aspect ratio and the volume of the deposited material when the epitaxial system is at equilibrium state has been obtained. The results obtained show that equilibrium aspect ration is increased with increasing QDs volume.

  7. The theorem of consumer surplus and demand elasticity at equilibrium price in a monopolist competition case

    OpenAIRE

    Grebennikov, Petr I

    2010-01-01

    In the market of a monopolistically competition the price of a long-run equilibrium, the consumers’ surplus is equal to a half of fixed cost value, and the price elasticity is equal to the ratio of total to fixed costs.

  8. Structural Stability of Tokamak Equilibrium: Transport Barriers

    Energy Technology Data Exchange (ETDEWEB)

    Solano, E. R.

    2001-07-01

    A generalised theory of structural stability of differential equations is introduced and applied to the Grad-Shafranov equation. It is discussed how the formation and loss of transport barrier could be associated with the appearance/disappearance of equilibria. The equilibrium conjecture is presented: transport barriers are associated with locally diamagnetic regions in the plasma, and affected by the paramagnetism of the bootstrap current. (Author) 18 refs.

  9. Existence of equilibrium states of hollow elastic cylinders submerged in a fluid

    Directory of Open Access Journals (Sweden)

    M. B. M. Elgindi

    1992-01-01

    Full Text Available This paper is concerned with the existence of equilibrium states of thin-walled elastic, cylindrical shell fully or partially submerged in a fluid. This problem obviously serves as a model for many problems with engineering importance. Previous studies on the deformation of the shell have assumed that the pressure due to the fluid is uniform. This paper takes into consideration the non-uniformity of the pressure by taking into account the effect of gravity. The presence of a pressure gradient brings additional parameters to the problem which in turn lead to the consideration of several boundary value problems.

  10. On boundary damping for elastic structures

    NARCIS (Netherlands)

    Akkaya, T.

    2018-01-01

    Many mathematical models, which describe oscillations in elastic structures such as suspension bridges, conveyor belts and elevator cables, can be formulated as initial-boundary value problems for string (wave) equations, or for beam equations. In order to build more durable, elegant and lighter

  11. Gas phase equilibrium structure of histamine.

    Science.gov (United States)

    Tikhonov, Denis S; Rykov, Anatolii N; Grikina, Olga E; Khaikin, Leonid S

    2016-02-17

    The first gas electron diffraction (GED) experiment for histamine was carried out. The equilibrium structure of histamine in the gas phase was determined on the basis of the data obtained. The refinement was also supported by the rotational constants obtained in previous studies [B. Vogelsanger, et al., J. Am. Chem. Soc., 1991, 113, 7864-7869; P. Godfrey, et al., J. Am. Chem. Soc., 1998, 120, 10724-10732] and quantum chemical calculations. The proposed mechanism of tautomerization by simultaneous intermolecular transfer of hydrogens in a histamine dimer helps to explain the distribution of tautomers in different experiments. The estimations of the conformational interconversion times provided the explanation for the absence of some conformers in the rotational spectroscopy experiments.

  12. Design of controlled elastic and inelastic structures

    Science.gov (United States)

    Reinhorn, A. M.; Lavan, O.; Cimellaro, G. P.

    2009-12-01

    One of the founders of structural control theory and its application in civil engineering, Professor Emeritus Tsu T. Soong, envisioned the development of the integral design of structures protected by active control devices. Most of his disciples and colleagues continuously attempted to develop procedures to achieve such integral control. In his recent papers published jointly with some of the authors of this paper, Professor Soong developed design procedures for the entire structure using a design — redesign procedure applied to elastic systems. Such a procedure was developed as an extension of other work by his disciples. This paper summarizes some recent techniques that use traditional active control algorithms to derive the most suitable (optimal, stable) control force, which could then be implemented with a combination of active, passive and semi-active devices through a simple match or more sophisticated optimal procedures. Alternative design can address the behavior of structures using Liapunov stability criteria. This paper shows a unified procedure which can be applied to both elastic and inelastic structures. Although the implementation does not always preserve the optimal criteria, it is shown that the solutions are effective and practical for design of supplemental damping, stiffness enhancement or softening, and strengthening or weakening.

  13. Structure, stability and elasticity of DNA nanotubes.

    Science.gov (United States)

    Joshi, Himanshu; Dwaraknath, Anjan; Maiti, Prabal K

    2015-01-14

    DNA nanotubes are tubular structures composed of DNA crossover molecules. We present a bottom up approach for the construction and characterization of these structures. Various possible topologies of nanotubes are constructed such as 6-helix, 8-helix and tri-tubes with different sequences and lengths. We have used fully atomistic molecular dynamics simulations to study the structure, stability and elasticity of these structures. Several nanosecond long MD simulations give the microscopic details about DNA nanotubes. Based on the structural analysis of simulation data, we show that 6-helix nanotubes are stable and maintain their tubular structure; while 8-helix nanotubes are flattened to stabilize themselves. We also comment on the sequence dependence and the effect of overhangs. These structures are approximately four times more rigid having a stretch modulus of ∼4000 pN compared to the stretch modulus of 1000 pN of a DNA double helix molecule of the same length and sequence. The stretch moduli of these nanotubes are also three times larger than those of PX/JX crossover DNA molecules which have stretch moduli in the range of 1500-2000 pN. The calculated persistence length is in the range of a few microns which is close to the reported experimental results on certain classes of DNA nanotubes.

  14. Elastic and microplastic properties of titanium in different structural states

    Science.gov (United States)

    Kardashev, B. K.; Betekhtin, V. I.; Kadomtsev, A. G.; Narykova, M. V.; Kolobov, Yu. R.

    2017-09-01

    The behavior of elastic (Young's modulus) and microplastic properties of titanium depending on the initial structure and subsequent severe plastic deformation that transforms the material (concerning the grain size) into the submicrocrystalline structural state has been studied. It has been shown that, to a great extent, different initial structures of the metal predetermine its elastic properties after deformation.

  15. Geometric Structure-Preserving Discretization Schemes for Nonlinear Elasticity

    Science.gov (United States)

    2015-08-13

    AFRL-AFOSR-VA-TR-2015-0232 Geometric Structure-Preserving Discretization Schemes for Nonlinear Elasticity Arash Yavari GEORGIA TECH RESEARCH...01-06-2012 to 31-05-2015 4.  TITLE AND SUBTITLE Geometric Structure-Preserving Discretization Schemes for Nonlinear Elasticity 5a.  CONTRACT...STATEMENT A DISTRIBUTION UNLIMITED: PB Public Release 13.  SUPPLEMENTARY NOTES 14.  ABSTRACT We introduced a smooth complex for nonlinear elasticity

  16. Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

    Science.gov (United States)

    Vetterick, Gregory A; Gruber, Jacob; Suri, Pranav K; Baldwin, Jon K; Kirk, Marquis A; Baldo, Pete; Wang, Yong Q; Misra, Amit; Tucker, Garritt J; Taheri, Mitra L

    2017-09-25

    Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation. These results were coupled with atomistic simulations to better reveal the underlying processes occurring on timescales too short to capture using in situ TEM. After irradiation, NC iron with non-equilibrium GBs contains both a smaller number density of defect clusters and a smaller average defect cluster size. Simulations showed that excess free volume contribute to a decreased survival rate of point defects in cascades occurring adjacent to the GB and that these boundaries undergo less dramatic changes in structure upon irradiation. These results suggest that non-equilibrium GBs act as more efficient sinks for defects and could be utilized to create more radiation tolerant materials in future.

  17. Instability of a vehicle moving on an elastic structure

    NARCIS (Netherlands)

    Veritchev, S.N.

    2002-01-01

    Vibrations of a vehicle that moves on a long elastic structure can become unstable because of elastic waves that the vehicle generates in the structure. A typical example of the vehicle that can experience such instability is a high-speed train. Moving with a sufficiently high speed, this train

  18. Interaction of acoustic beam with elastic structures

    Science.gov (United States)

    Zhang, Han

    This thesis describes experiments and calculations performed on the interaction of acoustic beams in water and air with planar and cylindrical elastic structures. Ultrasonic reflection measurements have been used to elucidate the phenomena of guided wave generation and reradiation by selecting beam incidence at, or near, phase-matching conditions. Under these circumstances reasonant mode conversion of accoustic wave to guided wave mode energy can occur. This interaction has been studied in rubber-coated steel, aluminum, plexiglas, and graphite-epoxy composite. The acoustic coupling media used in these experiments has been either water or air. Some theoretical modeling has also been undertaken to explain these results. The calculations performed here exploit an efficient analytical tool that simplifies the construction of finite acoustic beams. The method relies on the interesting mathematical fact that displacing a real point source into the couplex plane, converts the source into a quasi Gaussian beam. The free-space Green's function, which satisfies the inhomogeneous Helmholtz equation, is converted to a complex Green's function that describes the interaction of two beams, one from the source and the other at the observation point. The interaction with elastic structures is treated by spectral decomposition of the incident and reflected beams weighted by the plane wave reflection or transmission coefficient. The resulting spectral integral is evaluated either asymptotically along a steepest descent path, keeping track of the reflection/transmission coefficient pole contributions or numerically. In the first problem the interaction of acoustic beams with steel layered cylindrical shells is studied. The difficulty introduced by the high damping in the rubber is resolved and its influence on the signal is analyzed. The bond rigidity between the rubber and steel are accounted for in the model calculation by the so-called spring model. It is found that disbonds in the

  19. A meta-analysis of price elasticities of transport demand in a journal equilibrium framework

    NARCIS (Netherlands)

    Kremers, J.A.W.M.; Nijkamp, P.; Rietveld, P.

    2002-01-01

    Price elasticities of transport demand are an important tool to assess the impacts of pricing policies. Empirical research on these elasticities leads to a rather wide range of outcomes. There is obviously a need for a more rigorous methodological framework. This paper provides a new integrative

  20. Structural phase transition and elastic properties of thorium pnictides ...

    Indian Academy of Sciences (India)

    In the present paper we have pointed out the weaknesses of the approach by Aynyas et al [1] to study the structural phase transition and elastic properties of thorium pnictides. The calculated values of phase transition pressure and other elastic properties using the realistic and actual approach are also given and compared ...

  1. Nanoscale Structure and Elasticity of Pillared DNA Nanotubes

    CERN Document Server

    Joshi, Himanshu; Seeman, Nadrian C; Maiti, Prabal K

    2016-01-01

    We present an atomistic model of pillared DNA nanotubes (DNTs) and their elastic properties which will facilitate further studies of these nanotubes in several important nanotechnological and biological applications. In particular, we introduce a computational design to create an atomistic model of a 6-helix DNT (6HB) along with its two variants, 6HB flanked symmetrically by two double helical DNA pillars (6HB+2) and 6HB flanked symmetrically by three double helical DNA pillars (6HB+3). Analysis of 200 ns all-atom simulation trajectories in the presence of explicit water and ions shows that these structures are stable and well behaved in all three geometries. Hydrogen bonding is well maintained for all variants of 6HB DNTs. We calculate the persistence length of these nanotubes from their equilibrium bend angle distributions. The values of persistence length are ~10 {\\mu}m, which is 2 orders of magnitude larger than that of dsDNA. We also find a gradual increase of persistence length with an increasing number...

  2. Structural, elastic, optoelectronic and magnetic properties of ...

    Indian Academy of Sciences (India)

    2017-09-22

    Sep 22, 2017 ... (GGA) and Trans-Blaha modified Becke-Johnson potential (TB-mBJ) are used to model the exchange-correlation effects. The computed lattice parameter, internal coordinate and bulk modulus are in good agreement with the existing experimental data. According to the calculated elastic moduli, CdHo2S4 is ...

  3. Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

    Science.gov (United States)

    Hemzalová, P.; Friák, M.; Šob, M.; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.

    2013-11-01

    We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3¯m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T=0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. For the ground-state Ni4N structure and other two Ni4N cubic allotropes, we predict a complete set of single-crystalline elastic constants (in the equilibrium and under hydrostatic pressure), the Young and area moduli, as well as homogenized polycrystalline elastic moduli obtained by different homogenization methods. We demonstrate that the elastic anisotropy of the ground-state Ni4N is qualitatively opposite to that in the elemental Ni, i.e., these materials have hard and soft crystallographic directions interchanged. Moreover, one of the studied metastable cubic phases is found auxetic, i.e., exhibiting negative Poisson ratio.

  4. EQUILIBRIUM OF TRUSS AND BEAM STRUCTURES OF INELASTIC MATERIALS

    DEFF Research Database (Denmark)

    Hagsten, Lars German

    2017-01-01

    A physically based method for the determination of equilibrium for structures with inelastic response is described. The method is based on minimisation of the potential energy. For structures with inelastic response, some of the applied energy is converted to non-mechanical energy. This part of t...

  5. Influence of the equilibrium dislocation substructure on the structure component morphology in the heterogeneous phase transformations in polycrystalline metallic alloys

    Directory of Open Access Journals (Sweden)

    Ігор Федорович Ткаченко

    2017-06-01

    Full Text Available Theoretical analysis of the dislocation subgrain boundary (DSB influence on the microstructure formation at the equilibrium heterogeneous polymorphic phase transformations in polycrystalline alloys has been carried out. Based on the dislocation structure of the DSB and its tendency of reaching equilibrium, evolution of the internal state for the various types of DSB (twisting and tilting and corresponding elastic strain fields has been considered. Redistribution is shown to develop during the transformation of the crystal elastic energy from the twist to the tilt DSB formed, respectively, by screw and edge dislocations. Localization of the elastic energy on the tilt DSB in the equilibrium crystal state is shown due to the dislocation reactions development between screw dislocations within the corresponding mutually crossing arrays. Taking into account the crystalline lattice elastic distortions around solute atoms and interaction of the atoms with grain boundaries (GB, the analogous chemical element space distributions are shown to appear on DSB and GB. Forming of structure components of specific morphology resulting from the distributions is shown. The possibility to form homogeneous space distributions of atoms as well as dispersed structural constituents under optimal thermal treatment has been stated. Metallographic investigations were conducted using alloy steels of various chemical compositions. Main conclusions of the theoretical analysis have been confirmed by the experimental results

  6. The global equilibrium method and its hybrid implementation for identifying heterogeneous elastic material parameters

    KAUST Repository

    Lubineau, Gilles

    2011-04-01

    New identification strategies have to be developed in order to perform the identification quickly and at very-low cost. A popular class of approaches relies on full-field measurement obtained through digital image correlation. We propose here a global equilibrium approach. It is based on the virtual field method in case specific virtual fields are used. It can also be seen as a generalization of the equilibrium gap method. This approach is easy to implement and we prove that it provides better or comparable results to the constitutive equation gap method that is known to be a very accurate reference. © 2010 Elsevier B.V.

  7. Shear Stress Sensing with Elastic Microfence Structures

    Science.gov (United States)

    Cisotto, Alexxandra; Palmieri, Frank L.; Saini, Aditya; Lin, Yi; Thurman, Christopher S; Kim, Jinwook; Kim, Taeyang; Connell, John W.; Zhu, Yong; Gopalarathnam, Ashok; hide

    2015-01-01

    In this work, elastic microfences were generated for the purpose of measuring shear forces acting on a wind tunnel model. The microfences were fabricated in a two part process involving laser ablation patterning to generate a template in a polymer film followed by soft lithography with a two-part silicone. Incorporation of a fluorescent dye was demonstrated as a method to enhance contrast between the sensing elements and the substrate. Sensing elements consisted of multiple microfences prepared at different orientations to enable determination of both shear force and directionality. Microfence arrays were integrated into an optical microscope with sub-micrometer resolution. Initial experiments were conducted on a flat plate wind tunnel model. Both image stabilization algorithms and digital image correlation were utilized to determine the amount of fence deflection as a result of airflow. Initial free jet experiments indicated that the microfences could be readily displaced and this displacement was recorded through the microscope.

  8. Crystal structure and elastic constants of Dharwar cotton fibre using ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 30; Issue 5. Crystal structure and elastic constants of Dharwar cotton fibre using WAXS data. O M Samir R ... Using this data and employing linked atom least squares (LALS) method, we report here the molecular and crystal structure of these cotton fibres. Employing ...

  9. Structural, elastic, electronic and magnetic properties of Fe3AC; A = Al, Ga and In

    Directory of Open Access Journals (Sweden)

    Medkour Y.

    2013-09-01

    Full Text Available We report first principle calculations on the structural, electronic and magnetic properties of antiperovskite Fe3AC; A = Al, Ga and In. Calculations show that these compounds are more stable in the magnetic states, the estimated equilibrium lattice parameters (a and V are in agreement with the experimental data. From the single crystal elastic constants, the polycrystalline elastic moduli is estimated. Similar to previous studies on carbides antiperovskite, these compounds are good electrical conductors. The analysis of the total and partial densities of states shows that the conductivity is assured by d electrons of the transition metal atoms. The magnetic character in these compounds is mainly related to the spin polarization of Fe-d electrons. The magnetic moment per unit formula is found to decrease from 3.52 μB to 3.06 μB corresponding to Fe3InC and Fe3AlC respectively.

  10. Nonadiabatic quantum-classical reaction rates with quantum equilibrium structure.

    Science.gov (United States)

    Kim, Hyojoon; Kapral, Raymond

    2005-11-15

    Time correlation function expressions for quantum reaction-rate coefficients are computed in a quantum-classical limit. This form for the correlation function retains the full quantum equilibrium structure of the system in the spectral density function but approximates the time evolution of the operator by quantum-classical Liouville dynamics. Approximate analytical expressions for the spectral density function, which incorporate quantum effects in the many-body environment and reaction coordinate, are derived. The results of numerical simulations of the reaction rate are presented for a reaction model in which a two-level system is coupled to a bistable oscillator which is, in turn, coupled to a bath of harmonic oscillators. The nonadiabatic quantum-classical dynamics is simulated in terms of an ensemble of surface-hopping trajectories and the effects of the quantum equilibrium structure on the reaction rate are discussed.

  11. Effect of hydrostatic pressure on the structural, elastic and electronic ...

    Indian Academy of Sciences (India)

    The results showed a phase transition pressure from the zinc blende to rock-salt phase at around 1.56 Mbar, which is in good agreement with the theoretical data reported in the literature. Keywords. Hydrostatic pressure effect; structural, elastic and electronic properties; (B3) boron phosphide. PACS Nos 45.10.Ab; 62.20.

  12. Microtruss structures with enhanced elasticity fabricated through visible light photocuring

    Directory of Open Access Journals (Sweden)

    Hari Nanthakumar

    Full Text Available We report on the fabrication of an open cellular solid structure using visible light photocuring in combination with light-induced self-writing. A visible light sensitive photopolymer is irradiated with multiple arrays of microscale optical beams, which are generated from LEDs. These beams undergo self-trapping and elicit the inscription of microscale, solid struts into the medium. This process creates a structure consisting of multiple, intersecting struts that form a microtruss structure. Such structures retain their elasticity at higher temperatures as compared to a bulk film of the same thickness. This is the first demonstration of visible light photocuring of photopolymers into a microtruss structure, as well as investigation into their elastic properties under tension. Keywords: Polymers, Self-trapping, Microstructures, Cellular solids

  13. Elastic Pore Structure in Activated Carbon

    Science.gov (United States)

    Connolly, M. J.; Wexler, Carlos

    2011-11-01

    Adsorbent materials such as activated carbon and Metal-Organic Frameworks (MOFs) have received significant attention as a potential storage material for hydrogen and natural gas. Typically the adsorbent material is assumed to consist of rigid slit- or cylindrical-shaped pores. Recent work, for MOFs in particular, revealed the importance of the mechanical response of the adsorbent in the presence of an adsorbate. In the absence of an adsorbate the pore structure is defined by the size, shape and inter-molecular interactions of the constituent parts of the solid. Here, we demonstrate the flexibility of pore walls in activated carbon and the effect this has on the pore structure of the bulk samples. The interaction is modeled as a competition between Van der Waals interactions between neighboring walls and a resistance to bending due to the rigidity of graphene. Minimal energy configurations were calculated analytically for a simplified potential and numerically for a more realistic potential. The pore structures are discussed in the context of pore measurements on activated carbon samples.

  14. The equilibrium structure of thin magnetic flux tubes. I

    Science.gov (United States)

    Ferrari, A.; Massaglia, S.; Kalkofen, W.; Rosner, R.; Bodo, G.

    1985-01-01

    A model atmosphere within a thin magnetic flux tube that is embedded in an arbitrarily stratified medium is presently constructed by solving the radiative transfer equation in the two-stream approximation for gray opacity, under the assumption that the magnetic field is sufficiently strong to warrant the neglect of both thermal conduction and convective diffusion; energy inside the flux tube therefore being transported solely by radiation. The structure of the internal atmosphere is determined on the basis of the hydrostatic and radiative equilibrium conditions of the tube embedded in an external atmosphere. The gas temperature along the axis of the tube is computed, and the geometry of the flux tube is determined on the basis of magnetic flux conservation and total pressure equilibrium.

  15. DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, Ali H., E-mail: maalidph@yahoo.co.uk [School of Complex Systems, FFWP, CENAKVA - South Bohemia University CB, Nove Hrady 37333 (Czech Republic); School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia); Jamal, Morteza [School of Complex Systems, FFWP, CENAKVA - South Bohemia University CB, Nove Hrady 37333 (Czech Republic)

    2012-12-05

    Highlights: Black-Right-Pointing-Pointer A new package for calculating elastic constants of orthorhombic structure is released. Black-Right-Pointing-Pointer The package called ortho-elastic. Black-Right-Pointing-Pointer It is compatible with [FP-(L)APW+lo] method implemented in WIEN2k code. Black-Right-Pointing-Pointer Several orthorhombic structure compounds were used to test the new package. Black-Right-Pointing-Pointer Elastic constants calculated using this package show good agreement with experiment. - Abstract: A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. Several orthorhombic structure compounds were used to test the new package. We found that the calculated elastic constants using the new package show better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E{sup Double-Prime }({epsilon}) of polynomial fit E=E({epsilon}) of energy vs strains at zero strain ({epsilon}=0), used to calculate the orthorhombic elastic constants.

  16. Strength conditions for the elastic structures with a stress error

    Science.gov (United States)

    Matveev, A. D.

    2017-10-01

    As is known, the constraints (strength conditions) for the safety factor of elastic structures and design details of a particular class, e.g. aviation structures are established, i.e. the safety factor values of such structures should be within the given range. It should be noted that the constraints are set for the safety factors corresponding to analytical (exact) solutions of elasticity problems represented for the structures. Developing the analytical solutions for most structures, especially irregular shape ones, is associated with great difficulties. Approximate approaches to solve the elasticity problems, e.g. the technical theories of deformation of homogeneous and composite plates, beams and shells, are widely used for a great number of structures. Technical theories based on the hypotheses give rise to approximate (technical) solutions with an irreducible error, with the exact value being difficult to be determined. In static calculations of the structural strength with a specified small range for the safety factors application of technical (by the Theory of Strength of Materials) solutions is difficult. However, there are some numerical methods for developing the approximate solutions of elasticity problems with arbitrarily small errors. In present paper, the adjusted reference (specified) strength conditions for the structural safety factor corresponding to approximate solution of the elasticity problem have been proposed. The stress error estimation is taken into account using the proposed strength conditions. It has been shown that, to fulfill the specified strength conditions for the safety factor of the given structure corresponding to an exact solution, the adjusted strength conditions for the structural safety factor corresponding to an approximate solution are required. The stress error estimation which is the basis for developing the adjusted strength conditions has been determined for the specified strength conditions. The adjusted strength

  17. Equilibrium structure and atomic vibrations of Nin clusters

    Science.gov (United States)

    Borisova, Svetlana D.; Rusina, Galina G.

    2017-12-01

    The equilibrium bond lengths and binding energy, second differences in energy and vibrational frequencies of free clusters Nin (2 ≤ n ≤ 20) were calculated with the use of the interaction potential obtained in the tight-binding approximation (TBA). The results show that the minimum vibration frequency plays a significant role in the evaluation of the dynamic stability of the clusters. A nonmonotonic dependence of the minimum vibration frequency of clusters on their size and the extreme values for the number of atoms in a cluster n = 4, 6, 13, and 19 are demonstrated. This result agrees with the theoretical and experimental data on stable structures of small metallic clusters.

  18. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  19. Elasticity, structure, and relaxation of extended proteins under force

    OpenAIRE

    Stirnemann, Guillaume; Giganti, David; Fernandez, Julio M.; Berne, B. J.

    2013-01-01

    Force spectroscopies have emerged as a powerful and unprecedented tool to study and manipulate biomolecules directly at a molecular level. Usually, protein and DNA behavior under force is described within the framework of the worm-like chain (WLC) model for polymer elasticity. Although it has been surprisingly successful for the interpretation of experimental data, especially at high forces, the WLC model lacks structural and dynamical molecular details associated with protein relaxation unde...

  20. Acoustic and elastic multiple scattering and radiation from cylindrical structures

    Science.gov (United States)

    Amirkulova, Feruza Abdukadirovna

    Multiple scattering (MS) and radiation of waves by a system of scatterers is of great theoretical and practical importance and is required in a wide variety of physical contexts such as the implementation of "invisibility" cloaks, the effective parameter characterization, and the fabrication of dynamically tunable structures, etc. The dissertation develops fast, rapidly convergent iterative techniques to expedite the solution of MS problems. The formulation of MS problems reduces to a system of linear algebraic equations using Graf's theorem and separation of variables. The iterative techniques are developed using Neumann expansion and Block Toeplitz structure of the linear system; they are very general, and suitable for parallel computations and a large number of MS problems, i.e. acoustic, elastic, electromagnetic, etc., and used for the first time to solve MS problems. The theory is implemented in Matlab and FORTRAN, and the theoretical predictions are compared to computations obtained by COMSOL. To formulate the MS problem, the transition matrix is obtained by analyzing an acoustic and an elastic single scattering of incident waves by elastic isotropic and anisotropic solids. The mathematical model of wave scattering from multilayered cylindrical and spherical structures is developed by means of an exact solution of dynamic 3D elasticity theory. The recursive impedance matrix algorithm is derived for radially heterogeneous anisotropic solids. An explicit method for finding the impedance in piecewise uniform, transverse-isotropic material is proposed; the solution is compared to elasticity theory solutions involving Buchwald potentials. Furthermore, active exterior cloaking devices are modeled for acoustic and elastic media using multipole sources. A cloaking device can render an object invisible to some incident waves as seen by some external observer. The active cloak is generated by a discrete set of multipole sources that destructively interfere with an

  1. Applications of cold hibernated elastic memory (CHEM) structures

    Science.gov (United States)

    Sokolowski, Witold M.; Hayashi, Shunichi

    2003-08-01

    Experiments and analyses have confirmed the feasibility of an innovative, new class of very simple, reliable, low mass, low packaging volume, and low-cost self-deployable structures for space and commercial applications. The material technology called "cold hibernated elastic memory" (CHEM) utilizes shape memory polymers in open cellular (foam) structures. The CHEM foams are self-deployable and are using the foam's elastic recovery plus their shape memory to erect structures. These structures are under development by the NASA's Jet Propulsion Laboratory (JPL) and Mitsubishi Heavy Industries (MHI). Currently, the CHEM structure concept is well formulated, with clear space and commercial applications. The CHEM structures are described here and their major advantages are identified over other expandable/deployable structures. Previous experimental results were very encouraging and indicated that the CHEM foam technology can perform robustly in the Earth environment as well as in space. Some potential space applications were studied under various programs at JPL with promising results. Although the space community will be the major beneficiary, a lot of potential commercial applications are also foreseen for the "Earth environment" and described in this paper as well.

  2. Cold hibernated elastic memory (CHEM) self-deployable structures

    Science.gov (United States)

    Sokolowski, Witold M.; Chmielewski, Artur B.; Hayashi, Shunichi; Yamada, Toshiro

    1999-05-01

    Experiments have confirmed the feasibility of an innovative, new class of very simple, reliable, low mass, low packaging volume, and low-cost self-deployable structures for space and commercial applications. The concept called 'cold hibernated elastic memory' (CHEM) utilizes shape memory polymers (SMP) in open cellular (foam) structures. The SMP foam materials are under development by the Jet Propulsion Laboratory (JPL) and Mitsubishi Heavy Industries (MHI). The CHEM structures are described here and their major advantages are identified over other expandable/deployable structures. In preliminary proof- of-concept investigation conducted on SMP foams, all evaluation/test results were very encouraging and confirmed the basic characteristics of CHEM structures. The main objective of this program is to develop and validate the CHEM structure technology for most promising space applications. However, possible terrestrial commercial applications are also anticipated and described in this paper as well.

  3. 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.

  4. Financial Structure and Economic Welfare: Applied General Equilibrium Development Economics.

    Science.gov (United States)

    Townsend, Robert

    2010-09-01

    This review provides a common framework for researchers thinking about the next generation of micro-founded macro models of growth, inequality, and financial deepening, as well as direction for policy makers targeting microfinance programs to alleviate poverty. Topics include treatment of financial structure general equilibrium models: testing for as-if-complete markets or other financial underpinnings; examining dual-sector models with both a perfectly intermediated sector and a sector in financial autarky, as well as a second generation of these models that embeds information problems and other obstacles to trade; designing surveys to capture measures of income, investment/savings, and flow of funds; and aggregating individuals and households to the level of network, village, or national economy. The review concludes with new directions that overcome conceptual and computational limitations.

  5. MAGNETO-THERMO-ELASTIC UNSTEADY DEFORMATION OF MULTILAYER STRUCTURES

    Directory of Open Access Journals (Sweden)

    Y. V. Mastinovky

    2015-12-01

    Full Text Available Modern electrical machines and devices, power generation facilities operate under complex unsteady magnetothermoelastic loads. Development of new insulating and damping coatings structures, shielding used in various electrical equipment requires new mathematical models and calculation methods for engineering practice. In this paper we consider a two-layer structure consisting of two piecewise-homogeneous non-ferromagnetic materials, one or both of which are electro-conductive. Volume forces action caused by the electromagnetic field and thermo-mechanical impact on the structure boundary is simulated. The original system of equations to solve the problem under study includes Maxwell equations and the generalized Ohm’s law for the determination of the electromagnetic field, the Duhamel-Neumann law – for the elastic field and the generalized Fourier heat equation – for the temperature field. These equations form a closed system and are the fundamental equations of magneto-thermo-elasticity. It is assumed that the speed of heat propagation is finite, and the magnetic field is constant. Assumptions are introduced to simplify the coupled system of thermo-elastic equations. The problem is solved numerically in a one-dimensional formulation applying the method of characteristics. Coupling conditions and method of calculation of unknown quantities in the nodal points of the grid area at the interface between layers are indicated. The proposed method of numerical and analytical solutions of problems under consideration allows, without making significant changes in the design scheme, to conduct numerical experiments. Setting up various geometric and thermo-physical parameters, it is possible to identify areas prone to damages under specified loads

  6. First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

    Energy Technology Data Exchange (ETDEWEB)

    Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2016-05-06

    Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time. Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.

  7. A test of Hardy-Weinberg equilibrium in structured populations.

    Science.gov (United States)

    Sha, Qiuying; Zhang, Shuanglin

    2011-11-01

    Testing for Hardy-Weinberg equilibrium (HWE) is used routinely as an important initial step for genotype data quality checking. Departure from HWE can be caused by many factors, such as genotyping errors, population stratification, and disease association, if we use affected individuals only. In a structured population, even if a marker is in HWE in each subpopulation, data may show departure from HWE if allele frequencies are different in different subpopulations and such a departure can be misinterpreted as a potential problem in genotyping quality, resulting in false exclusion from future analysis. In this article, we propose a new HWE test, a test for HWE in structured populations (HWES) that can assess departure from HWE and take into account of population stratification at the same time. Our proposed test can distinguish departure from HWE caused by population stratification and departure from HWE caused by other factors. We use simulation studies as well as applications to real data sets to evaluate the performance of the proposed test. Results show that, for a wide range of population structures, our proposed test has correct type I error rates while the traditional χ(2) test will lead to false-positive results. In homogenous populations, our proposed test has comparable power with the traditional χ(2) test. © 2011 Wiley Periodicals, Inc.

  8. First principle electronic, structural, elastic, and optical properties of strontium titanate

    Directory of Open Access Journals (Sweden)

    Chinedu E. Ekuma

    2012-03-01

    Full Text Available We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO3 perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA potential and the linear combination of atomic orbitals (LCAO formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 Å, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 Å, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.

  9. Prediction of Elastic-Plastic Behaviour of Structures at Notches

    Directory of Open Access Journals (Sweden)

    Tanweer Hussain

    2012-07-01

    Full Text Available Under the condition of elastic-plastic deformation, aero engine casings experience local stress and strain concentrations along with associated variations in load paths and stiffness. The accurate prediction of such behaviour is clearly necessary for design optimisation, potentially leading to beneficial weight savings. The present research seeks to tackle the objective of accurate characterisation of elasticplastic casing behaviour. The objective is to develop approximate techniques for predicting the elasticplastic behaviour, for both generalised load-displacement responses (i.e. for global response and notch stress-strain responses. Accurate prediction of the stress-strain distribution at a notch is difficult and existing notch prediction techniques can only be used for small strains. This paper seeks to develop novel techniques for predicting large elastic-plastic notch strain and associated stresses, with application to aero engine casing notches. The repeated local joints at the spoke-shell casing are of particular interest as they are the most likely sites for plastic deformation and possibly crack initiation. These local joints incorporate realistic notch-type features and the load cases cover a range of loading combinations, to develop insight and understanding of the elastic-plastic behaviour. This work analyse a double edgenotched flat bar with semicircular notches and a representative case of actual aero engine casing-type structures in a more simplified form. The investigation was carried out for structures for which stress and total strain are related by a power law. The equivalent stress at a notch can be estimated, given the value of n, by a linear interpolation between the stresses for a cases n=1 and n=0. The application of the notch stress-strain prediction method is illustrated through use of examples of notch components. The predictions are compared with results obtained using finite element analyses and approximate methods

  10. Study of structural, elastic, electronic and thermodynamic properties of NaAlO{sub 3}-perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Bouafia, H. [Laboratoire de Microscope Electronique et Sciences des Materiaux, departement de physique, USTO, BP1505 El m' naouar, Oran (Algeria); Sahli, B. [Laboratoire de Genie Physique, Universite Ibn-Khaldoun, Tiaret 14000 (Algeria); Hiadsi, S. [Laboratoire de Microscope Electronique et Sciences des Materiaux, departement de physique, USTO, BP1505 El m' naouar, Oran (Algeria); Abidri, B., E-mail: b_abidri@hotmail.com [Laboratoire des Materiaux Magnetiques, Universite Djillali Liabes, Sidi Bel-Abbes 22000 (Algeria); Rached, D. [Laboratoire des Materiaux Magnetiques, Universite Djillali Liabes, Sidi Bel-Abbes 22000 (Algeria); Amrani, B. [Departement de Physique, Universite d' Oran es-senia (Algeria)

    2012-06-15

    The structural, elastic, electronic, and thermodynamic properties of the cubic NaAlO{sub 3}-perovskite are calculated using the full potential linearized augmented plane wave with local orbital (FP-LAPW)+lo. The exchange-correlation energy, is treated in generalized gradient approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) parameterization. The calculated equilibrium parameter is in good agreement with other works. The bulk modulus, elastic constants and their related parameters, such as Young modulus, shear modulus, and Poisson ratio were predicted. The electronic band structure of this compound has been calculated using the Angel-Vosko (EV) generalized gradient approximation (GGA) for the exchange correlation potential. We deduced that NaAlO{sub 3}-perovskite exhibit a wide-gap which it is an indirect from R to {Gamma} point. The analysis of the density of states (DOS) curves shows ionic and covalent character bond for Al-O and Na-O respectively. To complete the fundamental characterization of NaAlO{sub 3} material we have analyzed the thermodynamic properties using the quasi-harmonic Debye model.

  11. Equilibrium structure and fluctuations of suspensions of colloidal dumbbells

    Science.gov (United States)

    Heptner, Nils; Dzubiella, Joachim

    2015-09-01

    We investigate the structure and equilibrium linear-response dynamics of suspensions of hard colloidal dumbbells using Brownian dynamics computer simulations. The focus lies on the dense fluid and plastic crystal states of the colloids with investigated aspect (elongation-to-diameter) ratios varying from the hard sphere limit up to 0.39, which is roughly the stability limit of the plastic crystal phase. We find expected structural changes with larger elongation with respect to the hard sphere reference case and very localised orientational correlations, typically just involving next-neighbour couplings. These relatively weak correlations are also reflected in only minor effects on the translational and rotational diffusion coefficients for most of the investigated elongations. However, the linear response shear viscosity exhibits a dramatic increase at high packing fractions (φ ≳ 0.5) beyond a critical anisotropy factor of about L* ≃ 0.15 which is surprising in view of the relatively weak changes found before on the level of colloidal self-dynamics. We suspect that even for the small investigated anisotropies, newly occurring, collective rotational-translational couplings must be made responsible for the slow time scales appearing in the plastic crystal.

  12. Proposal of Design Formulae for Equivalent Elasticity of Masonry Structures Made with Bricks of Low Modulus

    Directory of Open Access Journals (Sweden)

    Muhammad Ridwan

    2017-01-01

    Full Text Available Bricks of low elastic modulus are occasionally used in some developing countries, such as Indonesia and India. Most of the previous research efforts focused on masonry structures built with bricks of considerably high elastic modulus. The objective of this study is to quantify the equivalent elastic modulus of lower-stiffness masonry structures, when the mortar has a higher modulus of elasticity than the bricks, by employing finite element (FE simulations and adopting the homogenization technique. The reported numerical simulations adopted the two-dimensional representative volume elements (RVEs using quadrilateral elements with four nodes. The equivalent elastic moduli of composite elements with various bricks and mortar were quantified. The numerically estimated equivalent elastic moduli from the FE simulations were verified using previously established test data. Hence, a new simplified formula for the calculation of the equivalent modulus of elasticity of such masonry structures is proposed in the present study.

  13. Non-Equilibrium Radiative Transfer in Structured Atmospheres

    National Research Council Canada - National Science Library

    Picard, R. H; Winick, J. R; Wintersteiner, P. P

    2002-01-01

    ... passage of both atmospheric gravity waves and transient frontal disturbances or bores. The infrared emissions from this part of the atmosphere are already typically not in local thermodynamic equilibrium (LTE...

  14. Moored offshore structures - evaluation of forces in elastic mooring lines

    Science.gov (United States)

    Crudu, L.; Obreja, D. C.; Marcu, O.

    2016-08-01

    In most situations, the high frequency motions of the floating structure induce important effects in the mooring lines which affect also the motions of the structure. The experience accumulated during systematic experimental tests and calculations, carried out for different moored floating structures, showed a complex influence of various parameters on the dynamic effects. Therefore, it was considered that a systematic investigation is necessary. Due to the complexity of hydrodynamics aspects of offshore structures behaviour, experimental tests are practically compulsory in order to be able to properly evaluate and then to validate their behaviour in real sea. Moreover the necessity to carry out hydrodynamic tests is often required by customers, classification societies and other regulatory bodies. Consequently, the correct simulation of physical properties of the complex scaled models becomes a very important issue. The paper is investigating such kind of problems identifying the possible simplification, generating different approaches. One of the bases of the evaluation has been found consideringtheresults of systematic experimental tests on the dynamic behaviour of a mooring chain reproduced at five different scales. Dynamic effects as well as the influences of the elasticity simulation for 5 different scales are evaluated together. The paper presents systematic diagrams and practical results for a typical moored floating structure operating as pipe layer based on motion evaluations and accelerations in waves.

  15. Omnidirectional elastic band gap in finite lamellar structures

    Science.gov (United States)

    Bria, D.; Djafari-Rouhani, B.

    2002-11-01

    This paper presents a comprehensive theoretical analysis of the occurrence of omnidirectional reflection in one-dimensional phononic crystal structures. We discuss the conditions for a one-dimensional layered structure, made of elastic materials, to exhibit total reflection of acoustic incident waves in a given frequency range, for all incident angles and all polarizations. The property of omnidirectional reflection can be fulfilled with a simple finite superlattice if the substrate from which the incident waves are launched is made of a material with high acoustic velocities (this is very similar to the case of omnidirectional optical mirror where the incident light is generated in vacuum). However, if the substrate is made of a material with low acoustic velocities, we propose two solutions to obtain an omnidirectional band gap, namely, the cladding of a superlattice with a layer of high acoustic velocities, which acts like a barrier for the propagation of phonons, or the association in tandem of two different superlattices in such a way that the superposition of their band structures exhibits an absolute acoustic band gap. We discuss the appropriate choices of the material and geometrical properties to realize such structures. The behavior of the transmission coefficients are discussed in relation with the dispersion curves of the finite structure embedded between two substrates. Both transmission coefficients and densities of states (from which we derive the dispersion curves) are calculated in the framework of a Green's function method.

  16. [The accuracy of rapid equilibrium assumption in steady-state enzyme kinetics is the function of equilibrium segment structure and properties].

    Science.gov (United States)

    Vrzheshch, P V

    2015-01-01

    Quantitative evaluation of the accuracy of the rapid equilibrium assumption in the steady-state enzyme kinetics was obtained for an arbitrary mechanism of an enzyme-catalyzed reaction. This evaluation depends only on the structure and properties of the equilibrium segment, but doesn't depend on the structure and properties of the rest (stationary part) of the kinetic scheme. The smaller the values of the edges leaving equilibrium segment in relation to values of the edges within the equilibrium segment, the higher the accuracy of determination of intermediate concentrations and reaction velocity in a case of the rapid equilibrium assumption.

  17. An ab initio study of the structural, elastic, electronic and optical properties of the newly synthesized nitridoaluminate LiCaAlN2

    Science.gov (United States)

    Haddadi, K.; Bouhemadou, A.; Bin-Omran, S.; Maabed, S.; Khenata, R.

    2015-01-01

    The structural parameters, elastic constants, electronic structure and optical properties of the recently reported monoclinic quaternary nitridoaluminate LiCaAlN2 are investigated in detail using the ab initio plane-wave pseudopotential method within the generalized gradient approximation. The calculated equilibrium structural parameters are in excellent agreement with the experimental data, which validate the reliability of the applied theoretical method. The chemical and structural stabilities of LiCaAlN2 are confirmed by calculating the cohesion energy and enthalpy of formation. Chemical band stiffness is calculated to explain the pressure dependence of the lattice parameters. Through the band structure calculation, LiCaAlN2 is predicted to be an indirect band gap of 2.725 eV. The charge-carrier effective masses are estimated from the band structure dispersions. The frequency-dependent dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity coefficient and electron energy loss function spectra are calculated for polarized incident light in a wide energy range. Optical spectra exhibit a noticeable anisotropy. Single-crystal and polycrystalline elastic constants and related properties, including isotropic sound velocities and Debye temperatures, are numerically estimated. The calculated elastic constants and elastic compliances are used to analyse and visualize the elastic anisotropy of LiCaAlN2. The calculated elastic constants demonstrate the mechanical stability and brittle behaviour of the considered material.

  18. Finsler geometry of nonlinear elastic solids with internal structure

    Science.gov (United States)

    Clayton, J. D.

    2017-02-01

    Concepts from Finsler differential geometry are applied towards a theory of deformable continua with internal structure. The general theory accounts for finite deformation, nonlinear elasticity, and various kinds of structural features in a solid body. The general kinematic structure of the theory includes macroscopic and microscopic displacement fields-i.e., a multiscale representation-whereby the latter are represented mathematically by the director vector of pseudo-Finsler space, not necessarily of unit magnitude. A physically appropriate fundamental (metric) tensor is introduced, leading to affine and nonlinear connections. A deformation gradient tensor is defined via differentiation of the macroscopic motion field, and another metric indicative of strain in the body is a function of this gradient. A total energy functional of strain, referential microscopic coordinates, and horizontal covariant derivatives of the latter is introduced. Variational methods are applied to derive Euler-Lagrange equations and Neumann boundary conditions. The theory is shown to encompass existing continuum physics models such as micromorphic, micropolar, strain gradient, phase field, and conventional nonlinear elasticity models, and it can reduce to such models when certain assumptions on geometry, kinematics, and energy functionals are imposed. The theory is applied to analyze two physical problems in crystalline solids: shear localization/fracture in a two-dimensional body and cavitation in a spherical body. In these examples, a conformal or Weyl-type transformation of the fundamental tensor enables a description of dilatation associated, respectively, with cleavage surface roughness and nucleation of voids or vacancies. For the shear localization problem, the Finsler theory is able to accurately reproduce the surface energy of Griffith's fracture mechanics, and it predicts dilatation-induced toughening as observed in experiments on brittle crystals. For the cavitation problem

  19. Relations between the modulus of elasticity of binary alloys and their structure

    Science.gov (United States)

    Koster, Werner; Rauscher, Walter

    1951-01-01

    A comprehensive survey of the elastic modulus of binary alloys as a function of the concentration is presented. Alloys that form continuous solid solutions, limited solid solutions, eutectic alloys, and alloys with intermetallic phases are investigated. Systems having the most important structures have been examined to obtain criteria for the relation between lattice structure, type of binding, and elastic behavior.

  20. Assessing market structures in resource markets. An empirical analysis of the market for metallurgical coal using various equilibrium models

    Energy Technology Data Exchange (ETDEWEB)

    Lorenczik, Stefan; Panke, Timo [Koeln Univ. (Germany). Inst. of Energy Economics

    2015-05-15

    The prevalent market structures found in many resource markets consist of a high concentration on the supply side and a low demand elasticity. Market results are therefore frequently assumed to be an outcome of strategic interaction between producers. Common models to investigate the market outcomes and underlying market structures are games representing competitive markets, strategic Cournot competition and Stackelberg structures taking into account a dominant player acting first followed by one or more followers. Besides analysing a previously neglected scenario of the latter kind, we add to the literature by expanding the application of mathematical models by applying an Equilibrium Problem with Equilibrium Constraints (EPEC), which is used to model multi-leader-follower games, to a spatial market. We apply our model by investigating the prevalent market setting in the international market for metallurgical coal between 2008 and 2010, whose market structure provides arguments for a wide variety of market structures. Using different statistical measures and comparing model with actual market outcomes, we find that two previously neglected settings perform best: First, a setting in which the four largest metallurgical coal exporting firms compete against each other as Stackelberg leaders, while the remainders act as Cournot followers. Second, a setting with BHPB acting as sole Stackelberg leader.

  1. Coherent application of a contact structure to formulate Classical Non-Equilibrium Thermodynamics

    NARCIS (Netherlands)

    Knobbe, E; Roekaerts, D.J.E.M.

    2017-01-01

    This contribution presents an outline of a new mathematical formulation for
    Classical Non-Equilibrium Thermodynamics (CNET) based on a contact
    structure in differential geometry. First a non-equilibrium state space is introduced as the third key element besides the first and second law of

  2. Elasticity, structure, and relaxation of extended proteins under force

    Science.gov (United States)

    Stirnemann, Guillaume; Giganti, David; Fernandez, Julio M.; Berne, B. J.

    2013-01-01

    Force spectroscopies have emerged as a powerful and unprecedented tool to study and manipulate biomolecules directly at a molecular level. Usually, protein and DNA behavior under force is described within the framework of the worm-like chain (WLC) model for polymer elasticity. Although it has been surprisingly successful for the interpretation of experimental data, especially at high forces, the WLC model lacks structural and dynamical molecular details associated with protein relaxation under force that are key to the understanding of how force affects protein flexibility and reactivity. We use molecular dynamics simulations of ubiquitin to provide a deeper understanding of protein relaxation under force. We find that the WLC model successfully describes the simulations of ubiquitin, especially at higher forces, and we show how protein flexibility and persistence length, probed in the force regime of the experiments, are related to how specific classes of backbone dihedral angles respond to applied force. Although the WLC model is an average, backbone model, we show how the protein side chains affect the persistence length. Finally, we find that the diffusion coefficient of the protein’s end-to-end distance is on the order of 108 nm2/s, is position and side-chain dependent, but is independent of the length and independent of the applied force, in contrast with other descriptions. PMID:23407163

  3. First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Bouhemadou, A. [Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria)], E-mail: a_bouhemadou@yahoo.fr; Khenata, R. [Department of Physics, University of Mascara, 29000 Mascara (Algeria); Chegaar, M.; Maabed, S. [Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria)

    2007-11-19

    The density functional theory (DFT) calculations of structural, elastic, electronic and optical properties of the cubic antiperovskite AsNMg{sub 3} has been reported using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). The equilibrium lattice, bulk modulus and its pressure derivative have been determined. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline AsNMg{sub 3} aggregate. We estimated the Debye temperature of AsNMg{sub 3} from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of AsNMg{sub 3} compound, and it still awaits experimental confirmation. Band structure, density of states and pressure coefficients of energy gaps are also given. The fundamental band gap ({gamma}-{gamma}) initially increases up to 4 GPa and then decreases as a function of pressure. Furthermore, the dielectric function, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 30 eV. The all results are compared with the available theoretical and experimental data.

  4. Electronic band structure, stability, structural, and elastic properties of IrTi alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chen Wenzhou; Li Qian [Institute of Modern Physics, Northwest University, Xi' an 710069 (China); Jiang Zhenyi, E-mail: jiangzy@nwu.edu.cn [Institute of Modern Physics, Northwest University, Xi' an 710069 (China); Zhang Xiaodong; Si Liang [Institute of Modern Physics, Northwest University, Xi' an 710069 (China); Li Lisha [Department of Physics, Northwest University, Xi' an 710069 (China); Wu Rui [Institute of Modern Physics, Northwest University, Xi' an 710069 (China)

    2012-07-15

    The structural properties and mechanical stabilities of B2-IrTi have been investigated using first-principle calculations. The elastic constants calculations indicate that the B2-IrTi is unstable to external strain and the softening of C{sub 11}-C{sub 12} triggers the B2-IrTi (cubic) to L1{sub 0}-IrTi (tetragonal) phase transformation. Detailed electronic structure analysis revealed a Jahn-Teller-type band split that could be responsible for elastic softening and structure phase transition. The cubic-tetragonal transition is accompanied by a reduction in the density of states (DOS) at the Fermi level and the d-DOS of Ti at Fermi level plays a decisive role in destabilizing the B2-IrTi phase.

  5. Experimental rovibrational constants and equilibrium structure of phosphorus trifluoride

    Science.gov (United States)

    Najib, Hamid

    2014-11-01

    Thanks to recent high-resolution Fourier transform infrared (FTIR) and pure rotational (RF/CM/MMW) measurements, several experimental values of the rotation-vibration parameters of the oblate molecule PF3 have been extracted, contributing thus to the knowledge of the molecular potential of phosphorus trifluoride. The data used are those of the fundamental, overtone and combination bands studied in the 300-1500 cm-1 range. The new values are in good agreement with ones determined at low resolution, but significantly more accurate. The agreement is excellent with the available values determined by ab initio HF-SCF calculations employing the TZP/TZ2P triple-zeta basis. From the recent experimental rovibrational interaction constants αC and αB, new accurate equilibrium rotational constants Ce and Be have been derived for the symmetric top molecule PF3, which were used to derive the equilibrium geometry of this molecule: re(F-P) = 1.560986 (43) Å; θe(FPF) = 97.566657 (64)°.

  6. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    The predicted band gaps using the modified Becke–Johnson(mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, ...

  7. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... The predicted band gaps using the modified Becke–Johnson. (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic ...

  8. Effect of hydrostatic pressure on the structural, elastic and electronic ...

    Indian Academy of Sciences (India)

    In this paper we present the results obtained from first-principles calculations of the effect of hydrostatic pressure on the strucural, elastic and electronic properties of (B3) boron phosphide, using the pseudopotential plane-wave method (PP-PW) based on density functional theory within the Teter and Pade ...

  9. Effect of Carbon Doping on the Electronic Structure and Elastic Properties of Boron Suboxide

    Science.gov (United States)

    2015-06-01

    of Boron Suboxide by Amol B Rahane, Jennifer S Dunn, and Vijay Kumar Approved for public release; distribution unlimited...Laboratory Effect of Carbon Doping on the Electronic Structure and Elastic Properties of Boron Suboxide by Amol B Rahane and Vijay Kumar Dr...SUBTITLE Effect of Carbon Doping on the Electronic Structure and Elastic Properties of Boron Suboxide 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c

  10. Structural, elastic and thermodynamic properties of Ti2SC

    Indian Academy of Sciences (India)

    Administrator

    Furthermore, at 316 ± 2 GPa, its Young's modulus is the highest one among M2AX .... Young's modulus E (GPa), Poisson's ratio σ, thermal expansion α (10–5 K–1), Grüneisen parameter γ and elastic constants Cij (GPa) of Ti2SC compared with ..... where E(V) is the total energy per unit cell, PV corre- sponds to the constant ...

  11. Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

    Science.gov (United States)

    Fatima, Bushra; Acharya, Nikita; Sanyal, Sankar P.

    2016-05-01

    The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a0), bulk modulus (B), and its pressure derivative (B') are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B2 phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh's rule, Cauchy's pressure and Frantsevich rule elucidate the ductile nature of these compounds.

  12. Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Fatima, Bushra, E-mail: bushrafatima25@gmail.com; Acharya, Nikita; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-06

    The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.

  13. Structure, stability and equilibrium (un)folding of flavodoxin

    NARCIS (Netherlands)

    Steensma, E.

    1998-01-01

    Flavodoxins function as low-potential one-electron carriers using a non-covalently bound FMN cofactor which can exist in three redox states. Flavodoxin structures are characterised by a five-stranded parallel

  14. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  15. Theory of elastic thin shells solid and structural mechanics

    CERN Document Server

    Gol'Denveizer, A L; Dryden, H L

    1961-01-01

    Theory of Elastic Thin Shells discusses the mathematical foundations of shell theory and the approximate methods of solution. The present volume was originally published in Russian in 1953, and remains the only text which formulates as completely as possible the different sets of basic equations and various approximate methods of shell analysis emphasizing asymptotic integration. The book is organized into five parts. Part I presents the general formulation and equations of the theory of shells, which are based on the well-known hypothesis of the preservation of the normal element. Part II is

  16. Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

    Science.gov (United States)

    Dri, Fernando L.; Shang, ShunLi; Hector, Louis G., Jr.; Saxe, Paul; Liu, Zi-Kui; Moon, Robert J.; Zavattieri, Pablo D.

    2014-12-01

    Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500 K) of the monoclinic cellulose Iβ lattice parameters, constant pressure heat capacity, Cp, entropy, S, enthalpy, H, the linear thermal expansion components, ξi, and components of the isentropic and isothermal (single crystal) elastic stiffness matrices, CijS (T) and CijT (T) , respectively. Thermodynamic quantities from phonon calculations computed with DFT and the supercell method provided necessary inputs to compute the temperature dependence of cellulose Iβ properties via the quasi-harmonic approach. The notable exceptions were the thermal conductivity components, λi (the prediction of which has proven to be problematic for insulators using DFT) for which the reverse, non-equilibrium molecular dynamics approach with a force field was applied. The extent to which anisotropy of Young's modulus and Poisson's ratio is temperature-dependent was explored in terms of the variations of each with respect to crystallographic directions and preferred planes containing specific bonding characteristics (as revealed quantitatively from phonon force constants for each atomic pair, and qualitatively from charge density difference contours). Comparisons of the predicted quantities with available experimental data revealed reasonable agreement up to 500 K. Computed properties were interpreted in terms of the cellulose Iβ structure and bonding interactions.

  17. Nonlinear Structural Health Monitoring of the Responsive Space Satellite Systems Using Magneto Elastic Active Sensors (MEAS)

    Science.gov (United States)

    2011-11-30

    honeycomb and realistic satellite panels, are provided. Nonlinear SHM methodologies using MEAS are considered and its use for acousto-elastic...highlighted. Examples of MEAS-enabled SHM testing in aerospace structures of simple and complex geometry, such a honeycomb and realistic satellite panels...Monitoring of the Responsive Space Satellite Systems using Magneto Elastic Active Sensors (MEAS) 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6

  18. Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

    2005-09-21

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

  19. Measurement of third-order elastic constants and applications to loaded structural materials.

    Science.gov (United States)

    Takahashi, Sennosuke; Motegi, Ryohei

    2015-01-01

    The objective of this study is to obtain the propagation velocity of an elastic wave in a loaded isotropic solid and to show the usefulness of the third-order elastic constant in determining properties of practical materials. As is well known, the infinitesimal elastic theory is unable to express the influence of stress on elastic wave propagating in loaded materials. To solve this problem, the authors derive an equation of motion for elastic wave in a finitely deformed state and use the Lagrangian description where the state before deformation is used as a reference, and Murnaghans finite deformation theory for the unidirectional deformed isotropic solid. Ordinary derivatives were used for the mathematical treatment and although the formulas are long the content is simple. The theory is applied to the measurement of the third-order elastic constants of common steels containing carbon of 0.22 and 0.32 wt%. Care is taken in preparing specimens to precise dimensions, in properly adhering of transducer to the surface of the specimen, and in having good temperature control during the measurements to obtain precise data. As a result, the stress at various sites in the structural materials could be estimated by measuring the elastic wave propagation times. The results obtained are graphed for illustration.

  20. The relationship between dermal papillary structure and skin surface properties, color, and elasticity.

    Science.gov (United States)

    Mizukoshi, K; Nakamura, T; Oba, A

    2016-08-01

    The skin contains an undulating structure called the dermal papillary structure between the border of the epidermis and dermis. The physiological importance of the dermal papillary structures has been discussed, however, the dermal papillary structures have never been evaluated for their contribution to skin appearance. In this study, we investigated the correlation between the dermal papillary structure and skin color and elasticity. In addition, the relationship was validated with skin model experiments. The dermal papillary structures in the skin of the female cheek were quantitatively measured by in vivo confocal laser scanning microscopy images. In addition, the skin color and elasticity were measured at the same site. A skin model with dermal papilla-like structures was created by referring to the optical and shape properties of the skin using agar gel and a scattering sheet. Correlations were found between the dermal papillary structures and skin color irregularity and skin elasticity. These relationships were verified by the experiments employing a skin model. The results of this study indicated that the dermal papillary structure is also an important factor for skin appearance such as color and elasticity. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  1. Analysis of Tensegrity Structures with Redundancies, by Implementing a Comprehensive Equilibrium Equations Method with Force Densities

    Directory of Open Access Journals (Sweden)

    Miltiades Elliotis

    2016-01-01

    Full Text Available A general approach is presented to analyze tensegrity structures by examining their equilibrium. It belongs to the class of equilibrium equations methods with force densities. The redundancies are treated by employing Castigliano’s second theorem, which gives the additional required equations. The partial derivatives, which appear in the additional equations, are numerically replaced by statically acceptable internal forces which are applied on the structure. For both statically determinate and indeterminate tensegrity structures, the properties of the resulting linear system of equations give an indication about structural stability. This method requires a relatively small number of computations, it is direct (there is no iteration procedure and calculation of auxiliary parameters and is characterized by its simplicity. It is tested on both 2D and 3D tensegrity structures. Results obtained with the method compare favorably with those obtained by the Dynamic Relaxation Method or the Adaptive Force Density Method.

  2. On the modelling of the dynamics of elastically deformable floating structures

    DEFF Research Database (Denmark)

    Seng, Sopheak; Malenica, Sime; Jensen, Jørgen Juncher

    2015-01-01

    In this paper we are reexamining the dynamic equations of an elastically deformable floating structure to identify and evaluate the contribution from the inertia cross coupling terms which commonly have been neglected due to the assumption of small structural deformation. Numerical experiments on...

  3. On the dynamic Stability of a quadratic-cubic elastic model structure ...

    African Journals Online (AJOL)

    The main substance of this investigation is the determination of the dynamic buckling load of an imperfect quadratic-cubic elastic model structure , which ,in itself, is a Mathematical generalization of some of the many physical structures normally encountered in engineering practice and allied fields. The load function in ...

  4. Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants

    DEFF Research Database (Denmark)

    Pawlowski, F; Jorgensen, P; Olsen, Jeppe

    2002-01-01

    A detailed study is carried out of the accuracy of molecular equilibrium geometries obtained from least-squares fits involving experimental rotational constants B(0) and sums of ab initio vibration-rotation interaction constants alpha(r)(B). The vibration-rotation interaction constants have been...... calculated for 18 single-configuration dominated molecules containing hydrogen and first-row atoms at various standard levels of ab initio theory. Comparisons with the experimental data and tests for the internal consistency of the calculations show that the equilibrium structures generated using Hartree......-Fock vibration-rotation interaction constants have an accuracy similar to that obtained by a direct minimization of the CCSD(T) energy. The most accurate vibration-rotation interaction constants are those calculated at the CCSD(T)/cc-pVQZ level. The equilibrium bond distances determined from these interaction...

  5. Mointoring Thickness Deviations in Planar Multi-Layered Elastic Structures Using Impedance Signatures

    Energy Technology Data Exchange (ETDEWEB)

    Fisher, K A

    2007-01-26

    In this letter, a low frequency ultrasonic resonance technique that operates in the (20 - 80 kHz) regime is presented that demonstrates detection of thickness changes on the order of +/- 10{micro}m. This measurement capability is a result of the direct correlation between the electrical impedance of an electro-acoustic transducer and the mechanical loading it experiences when placed in contact with a layered elastic structure. The relative frequency shifts of the resonances peaks can be estimated through a simple one-dimensional transmission model. Separate experimental measurements confirm this technique to be sensitive to subtle changes in the underlying layered elastic structure.

  6. Atomistic simulation of the structural and elastic properties of ...

    Indian Academy of Sciences (India)

    Isshiki et al [3] found that magnesite transforms to an unknown form at pressures above 115 GPa. Skorodumova et al [9] used ab initio calculations to determine that mag- nesite can transform into a pyroxene structure at 113 GPa. Oganov et al [10] performed simulations using the universal structure prediction programme ...

  7. Crystal structure and elastic constants of Dharwar cotton fibre using ...

    Indian Academy of Sciences (India)

    WINTEC

    Abstract. Wide-angle X-ray scattering (WAXS) recordings were carried out on raw Dharwar cotton fibres available in Karnataka. Using this data and employing linked atom least squares (LALS) method, we report here the molecular and crystal structure of these cotton fibres. Employing structural data, we have computed.

  8. Trade-off of Elastic Structure and Q in Interpretations of Seismic Attenuation

    Science.gov (United States)

    Deng, Wubing; Morozov, Igor B.

    2017-10-01

    The quality factor Q is an important phenomenological parameter measured from seismic or laboratory seismic data and representing wave-energy dissipation rate. However, depending on the types of measurements and models or assumptions about the elastic structure, several types of Qs exist, such as intrinsic and scattering Qs, coda Q, and apparent Qs observed from wavefield fluctuations. We consider three general types of elastic structures that are commonly encountered in seismology: (1) shapes and dimensions of rock specimens in laboratory studies, (2) geometric spreading or scattering in body-, surface- and coda-wave studies, and (3) reflectivity on fine layering in reflection seismic studies. For each of these types, the measured Q strongly trades off with the (inherently limited) knowledge about the respective elastic structure. For the third of the above types, the trade-off is examined quantitatively in this paper. For a layered sequence of reflectors (e.g., an oil or gas reservoir or a hydrothermal zone), reflection amplitudes and phases vary with frequency, which is analogous to a reflection from a contrast in attenuation. We demonstrate a quantitative equivalence between phase-shifted reflections from anelastic zones and reflections from elastic layering. Reflections from the top of an elastic layer followed by weaker reflections from its bottom can appear as resulting from a low Q within or above this layer. This apparent Q can be frequency-independent or -dependent, according to the pattern of thin layering. Due to the layering, the interpreted Q can be positive or negative, and it can depend on source-receiver offsets. Therefore, estimating Q values from frequency-dependent or phase-shifted reflection amplitudes always requires additional geologic or rock-physics constraints, such as sparseness and/or randomness of reflectors, the absence of attenuation in certain layers, or specific physical mechanisms of attenuation. Similar conclusions about the

  9. Structural and elastic properties of Ge after Kr-ion irradiation at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Birtcher, R.C.; Grimsditch, M.H. (Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)); McNeil, L.E. (Department of Physics and Astronomy, University of North Carolina, Chapel Hill, North Carolina 27599-3255 (United States))

    1994-10-01

    Changes in the elastic properties of Ge induced by room-temperature irradiation with 3.5-MeV Kr ions have been determined and correlated with changes in the microstructure determined by transmission electron microscopy. Elastic-shear-moduli changes were measured by Brillouin scattering, and changes in local atomic arrangement were determined by Raman scattering. Amorphization decreased the elastic shear modulus of Ge by 17%. The fractional decrease was correlated with the amorphous volume fraction with a cross section of 4.5[plus minus]0.5 nm[sup 2]/ion. No change was observed in the shear modulus during void formation and growth. The elastic properties of the voided material are described by the Voigt averaging. However, as the voids evolved into a fibrous spongelike microstructure, a second dramatic elastic softening occurs which we attribute to the inability of the fibrous structure to support shear stresses. Raman scattering showed that, once formed, there was no change in the structure of the amorphous material at the atomic scale during void formation and subsequent void coalescence.

  10. High-pressure structure and elastic properties of tantalum single crystal: First principles investigation

    Science.gov (United States)

    Gu, Jian-Bing; Wang, Chen-Ju; Zhang, Wang-Xi; Sun, Bin; Liu, Guo-Qun; Liu, Dan-Dan; Yang, Xiang-Dong

    2016-12-01

    Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the high-pressure structure and elastic properties of the cubic Ta by using the first-principles method. Results show that the initial body-centered cubic phase of Ta remains stable even up to 500 GPa and the high-pressure elastic properties are excellently consistent with the available experimental results. Besides, the high-pressure sound velocities of the single- and poly-crystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data. Project supported by the Basic and Frontier Technical Research Project of Henan Province, China (Grant No. 152300410228), the University Innovation Team Project in Henan Province, China (Grant No. 15IRTSTHN004), and the Key Scientific Research Project of Higher Education of Henan Province, China (Grant No. 17A140014).

  11. Does DNA have two structures in solution that coexist at equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Lozansky, E.D.; Sobell, H.M.; Lessen, M.

    1978-01-01

    The existence of two discrete structures for different regions of DNA at equilibrium in solution is postulated. These structures correspond to B DNA and to an inelastically deformed DNA structure, denoted ..beta.. kinked DNA. ..beta.. kinked DNA corresponds to a second order phase transition in the polymer, different regions of DNA undergoing this transition at different temperatures, and arises from a specific normal mode oscillation in DNA structure that is excited by Brownian motion of solvent molecules. It is possible that these multiply-kinked premelted regions play an important role in RNA polymerase--promoter recognition.

  12. Morphological transitions of elastic domain structures in constrained layers

    Science.gov (United States)

    Slutsker, J.; Artemev, A.; Roytburd, A. L.

    2002-06-01

    The phase transformation in a constrained layer is the subject of this article. The formation and evolution of polydomain microstructure under external stress in the constrained layer are investigated by phase-field simulation and analytically using homogeneous approximation. As a result of simulation, it has been shown that the three-domain hierarchical structure can be formed in the epitaxial films. Under external stress there are two types of morphological transitions: from the three-domain structure to the two-domain one and from the hierarchical three-domain structure to the cellular three-domain structure. The results of phase-field simulation are compared with conclusions of homogenous theory and with available experimental data.

  13. Structural, vibrational, elastic and topological properties of PaN under pressure

    DEFF Research Database (Denmark)

    Modak, P.; K. Verma, Ashok; Svane, A.

    2013-01-01

    Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the ground...

  14. Elastic theory of low-dimensional continua and its applications in bio- and nano-structures

    CERN Document Server

    Tu, Z C

    2007-01-01

    This review presents the elastic theory of low-dimensional (one- and two-dimensional) continua and its applications in bio- and nano-structures including short DNA rings, lipid membranes, cell membranes, graphene and carbon nanotubes. [The full abstract is in the pdf file.

  15. Exact natural frequencies of plane structures composed of slender elastic curved members

    Science.gov (United States)

    Gupta, A. K.; Howson, W. P.

    1994-08-01

    Exact finite elements form the basis of a new and convenient procedure for converging with certainty upon the required natural frequencies of any plane structure composed of slender elastic curved members of constant radius. Solution of the inherent transcendental eigenvalue problem is achieved through a variation on the powerful Wittrick-Williams algorithm. Two illustrative examples are included.

  16. Elastic analysis of pavement structure with application of vertical and centripetal surface forces

    CSIR Research Space (South Africa)

    Maina, JW

    2006-08-01

    Full Text Available below the centre of the load. KEY WORDS: Centripetal load, vertical load, linear elastic theory, Hankel transform. 1. INTRODUCTION Until recently, vertical load only was used in the analysis of pavements. However, several researches have shown... stream_source_info Maina1_2006.pdf.txt stream_content_type text/plain stream_size 20587 Content-Encoding UTF-8 stream_name Maina1_2006.pdf.txt Content-Type text/plain; charset=UTF-8 Elastic Analysis of Pavement Structure...

  17. Unimodal optimal passive electromechanical damping of elastic structures

    Science.gov (United States)

    Ben Mekki, O.; Bourquin, F.; Maceri, F.; Merliot, E.

    2013-08-01

    In this paper, a new electromechanical damper is presented and used, made of a pendulum oscillating around an alternator axis and connected by a gear to the vibrating structure. In this way, the mechanical energy of the oscillating mass can be transformed into electrical energy to be dissipated when the alternator is branched on a resistor. This damping device is intrinsically non-linear, and the problem of the optimal parameters and of the best placement of this damper on the structure is studied. The optimality criterion chosen here is the maximum exponential time decay rate (ETDR) of the structural response. This criterion leads to new design formulas. The case of a bridge under construction is considered and the analytical results are compared with experimental ones, obtained on a mock-up made of a vertical tower connected to a free-end horizontal beam, to simulate the behavior of a cable-stayed bridge during the erection phase. Up to three electromechanical dampers are placed in order to study the multi-modal damping. The satisfactory agreement between the theoretical model and the experiments suggests that a multi-modal passive damping of electromagnetic type could be effective on lightweight flexible structures, when dampers are suitably placed.

  18. Determining modulus of elasticity of ancient structural timber

    Science.gov (United States)

    Houjiang Zhang; Lei Zhu; Yanliang Sun; Xiping Wang; Haicheng Yan

    2011-01-01

    During maintenance of ancient timber architectures, it is important to determine mechanical properties of the wood component materials non-destructively and effectively, so that degraded members may be replaced or repaired to avoid structural failure. Experimental materials are four larch (Larix principis-rupprechtii Mayr.) components, which were taken down from the...

  19. Simulation based modeling of the elastic properties of structural wood based composite lumber

    Science.gov (United States)

    Bejo, Laszlo

    The importance of wood-based composite lumber is increasing in the US market for construction materials. Manufacturers of such composites strive to make their products more competitive by increasing their value. This dissertation describes the development of simulation models that can aid these efforts by estimating the elastic characteristics of composite lumber products. The study included the assessment of the orthotropic mechanical properties of the raw material, the effect of densification it experiences during the hot-pressing procedure, and the geometric structure of the composites. Using the results of these investigations, computer models were created based on principles of deterministic and stochastic simulations. Generated elastic parameters were validated against experimentally measured MOE values. Reasonably good agreement between the simulated and actual elastic constants confirmed the usefulness of the developed models. The simulations can be used to explore the characteristics of composite beams with innovative designs or containing new raw materials before they enter the prototype phase of their development.

  20. Analysis on spectra of hydroacoustic field in sonar cavity of the sandwich elastic wall structure

    Science.gov (United States)

    Xuetao, W.; Rui, H.; Weike, W.

    2017-09-01

    In this paper, the characteristics of the mechanical self - noise in sonar array cavity are studied by using the elastic flatbed - filled rectangular cavity parameterization model. Firstly, the analytic derivation of the vibration differential equation of the single layer, sandwich elastic wall plate structure and internal fluid coupling is carried out, and the modal method is used to solve it. Finally, the spectral characteristics of the acoustic field of rectangular cavity of different elastic wallboard materials are simulated and analyzed, which provides a theoretical reference for the prediction and control of sonar mechanical self-noise. In this paper, the sandwich board as control inside the dome background noise of a potential means were discussed, the dome background noise of qualitative prediction analysis and control has important theoretical significance.

  1. Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

    Science.gov (United States)

    Arias, E.; Florez, E.; Pérez-Torres, J. F.

    2017-06-01

    A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported.

  2. A spatial equilibrium model for region size, urbanization ratio, and rural structure.

    Science.gov (United States)

    Wang, F; Guldmann J--

    1997-05-01

    "Earlier economic models of city size have either focused on urban agglomeration effects while ignoring the spatial structure of the rural hinterland, or made unrealistic assumptions (for example, uniform rural population distribution) so as to simplify the problem. Following the classic von Thunen framework, we present a two-sector spatial equilibrium model of a city located at the center of an agricultural hinterland. The city produces industrial goods, and the rural area produces agricultural goods. Both goods are consumed both by urban and by rural residents. Market equilibrium for these goods determines: (1) the spatial size of the region, (2) the urbanization ratio (urban to total population) and the population size of the city, and (3) the rural spatial structure (wage, population distribution, land rent, and agricultural yield). Given various sets of exogenous parameters pertaining to the industrial, agricultural, and transportation production functions and to population preferences, the model is solved numerically, and response functions are estimated and analyzed." excerpt

  3. Self-equilibrium and stability of regular truncated tetrahedral tensegrity structures

    Science.gov (United States)

    Zhang, J. Y.; Ohsaki, M.

    2012-10-01

    This paper presents analytical conditions of self-equilibrium and super-stability for the regular truncated tetrahedral tensegrity structures, nodes of which have one-to-one correspondence to the tetrahedral group. These conditions are presented in terms of force densities, by investigating the block-diagonalized force density matrix. The block-diagonalized force density matrix, with independent sub-matrices lying on its leading diagonal, is derived by making use of the tetrahedral symmetry via group representation theory. The condition for self-equilibrium is found by enforcing the force density matrix to have the necessary number of nullities, which is four for three-dimensional structures. The condition for super-stability is further presented by guaranteeing positive semi-definiteness of the force density matrix.

  4. Modelling of Spacecraft Dynamics at Deployment of Large Elastic Structure

    Directory of Open Access Journals (Sweden)

    V. S. Khoroshilov

    2012-01-01

    Full Text Available In this paper, a new approach to the modelling of the deployment dynamics of a flexible multi-body system with the time dependent configurations is demonstrated in the frame of the study the dynamics of a spacecraft with the gyro-gravitational system of stabilization. Primarily the gravitational stabilizer that is made as a pantograph structure is in a compact form. The deployment of a flexible pantograph structure is performed after placing the spacecraft into orbit and completion of the preliminary damping by a special jet-propelled system, and after uncaging the gyros. After its deployment, the pantograph turns into an elongated structure that serves as a gravitational stabilizer and carrier of solar batteries. The objective of the study is the creation of the generalized mathematical model and the conducting of the computational modelling of the spacecraft dynamics. The equations of motion are derived with the use of the Eulerian-LaGrangian formalism and symbolic computing. Numerical simulations of the typical operational mode of the system are conducted taking into account various control profiles for the deployment. Numerical results indicate that the system used for attitude stabilization ensures the shape of the deployed design and prescribed accuracy of the orientation.

  5. Visco-piezo-elastic parameter estimation in laminated plate structures

    DEFF Research Database (Denmark)

    Araujo, A. L.; Mota Soares, C. M.; Herskovits, J.

    2009-01-01

    of measured natural frequencies of free vibration and corresponding modal loss factors. An equivalent single layer higher order numerical model is used for the free vibration analysis of active laminated plate structures and the response of the model is adjusted in order to match the experimental data, hence...... determining the material parameters for the best fit. The solution of the inverse problem is obtained by gradient-based optimization techniques, through constrained minimization of an error functional, which expresses the deviation of the numerical model's response with respect to the experimentally measured...

  6. First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi{sub 3} (A = Al, In and Tl)

    Energy Technology Data Exchange (ETDEWEB)

    Cherrad, Djellal, E-mail: cherradphisic@yahoo.fr [Laboratory for Developing New Materials and their Characterizations, University of Setif (Algeria); Selmani, L. [University Center of BBA (Algeria); Maouche, D. [Laboratory for Developing New Materials and their Characterizations, University of Setif (Algeria); Maamache, M. [Department of Physics, Faculty of Sciences, University of Setif (Algeria)

    2011-03-24

    Research highlights: > In this study the B/G values of ANTi{sub 3} show that these materials behave as ductile. > Band structures show that are conductors and exhibit magnetism. > Therefore lead to lower T{sub c} or no superconducting behavior in our compounds. > The chemical bonding in ANTi{sub 3} compounds may be covalent-ionic. > Elastic properties of our compounds show a correlation with the bonding properties. - Abstract: We use an ab initio pseudopotential plane wave (PP-PW) method within the generalized gradient approximation (GGA) and the local density approximation (LDA) to study the structural, elastic and electronic properties of the unexplored antiperovskite ANTi{sub 3} compounds. The elastic constants C{sub 11}, C{sub 12}, C{sub 44} and their pressure dependence are calculated. We derived the bulk, shear and Young's moduli for ideal monocrystalline and for polycrystalline ANTi{sub 3} aggregates which we have classified as ductile in nature. Band structures reveal that these compounds are conductors. The covalent ionic bands nature is due to the strong hybridization between Ti 3d and N 2p states. The Ti 3d states play dominant roles near the Fermi levels for all these compounds. The energy difference between spin polarized calculations and the nonspin polarized calculations indicate that ANTi{sub 3} compounds exhibit magnetism at their equilibrium lattice constants.

  7. Effect of supramolecular structure on polymer nanofibre elasticity

    Science.gov (United States)

    Arinstein, Arkadii; Burman, Michael; Gendelman, Oleg; Zussman, Eyal

    2007-01-01

    Polymer materials of reduced size and dimensionality, such as thin films, polymer nanofibres and nanotubes, exhibit exceptional mechanical properties compared with those of their macroscopic counterparts. We discuss here the abrupt increase in Young's modulus in polymer nanofibres. Using scaling estimation we show that this effect occurs when, in the amorphous (non-crystalline) part of the nanofibres, the transversal size of regions consisting of orientation-correlated macromolecules is comparable to the nanofibre diameter, thereby resulting in confinement of the supramolecular structure. We suggest that in polymer nanofibres the resulting supramolecular microstructure plays a more dominant role in the deformation process than previously thought, challenging the commonly held view that surface effects are most significant. The concept we develop also provides a way to interpret the observed-but not yet understood-temperature dependence of Young's modulus in nanofibres of different diameters.

  8. Experimental values of the rotational and vibrational constants and equilibrium structure of nitrogen trifluoride

    Science.gov (United States)

    Najib, Hamid

    2015-06-01

    Several accurate experimental values of the rovibrational interaction constants αC and αB, the harmonic wave-number parameters ωij, and the anharmonicity xij and gij constants have been extracted from the most recent high-resolution Fourier transform infrared (FTIR), centimeter-wave (CMW) and millimeter-wave (MMW) measurements in the spectra of the oblate symmetric top molecule 14NF3. The data used are those of the four fundamental, the overtone, the combination and the hot bands identified and analyzed in the range between 400 cm-1 and 2000 cm-1. Combining the recent experimental values of the constants αC and αB, with the accurate experimental ground state rotational constants C0 and B0, new equilibrium rotational constants have been evaluated: Ce = 0.1968006 (26) cm-1 and Be = 0.358981442 (43) cm-1 for the pyramidal molecule NF3, from which the following equilibrium structure is obtained: re(F-N) = 1.36757 (58) Å; θe(FNF) = 101.8513 (10)°. This experimental equilibrium geometry is in excellent agreement with the recent structure determined by ab initio calculations at the CCSD(T)/aug-cc-pVQZ level of theory.

  9. Computing elastic anisotropy to discover gum-metal-like structural alloys

    Science.gov (United States)

    Winter, I. S.; de Jong, M.; Asta, M.; Chrzan, D. C.

    2017-08-01

    The computer aided discovery of structural alloys is a burgeoning but still challenging area of research. A primary challenge in the field is to identify computable screening parameters that embody key structural alloy properties. Here, an elastic anisotropy parameter that captures a material's susceptibility to solute solution strengthening is identified. The parameter has many applications in the discovery and optimization of structural materials. As a first example, the parameter is used to identify alloys that might display the super elasticity, super strength, and high ductility of the class of TiNb alloys known as gum metals. In addition, it is noted that the parameter can be used to screen candidate alloys for shape memory response, and potentially aid in the optimization of the mechanical properties of high-entropy alloys.

  10. Pressure-induced magneto-structural transition in iron via a modified solid-state nudged elastic band method

    Science.gov (United States)

    Zarkevich, Nikolai A.; Johnson, Duane D.

    2015-03-01

    Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.

  11. Consequences of Molecular-Scale Non-Equilibrium Activity on the Dynamics and Mechanics of Self-Assembled Actin-Based Structures and Materials

    Science.gov (United States)

    Marshall Mccall, Patrick

    turnover on the steady-state properties of collections of filaments remained unclear. Here, I reconstituted tunable, non-equilibrium actin turnover dynamics in entangled solutions of actin filaments as a model of the actin cortex of living cells. We found that this non-equilibrium turnover decouples solution mechanics from microstructure, enabling structurally indistinguishable materials to behave effectively as either viscous fluids or elastic gels. Additionally, we employed computer simulations to identify the dynamical regime in which actin turnover controls the effective viscosity of 2D cross-linked actin networks in the presence of motors. Additionally, I examine in this thesis the localization and self-assembly of actin filaments in condensed liquid phases called polyelectrolyte coacervates as a model membrane-less organelle. We find that concentration of actin through spontaneous partitioning preferentially to the coacervate phase accelerates the assembly of filaments. These filaments then localize to the coacervate-bulk interface, generating particles with visco-elastic shells surrounding liquid cores. In this case, the properties of the condensed phase enable regulation of actin assembly dynamics.

  12. Born energy, acid-base equilibrium, structure and interactions of end-grafted weak polyelectrolyte layers

    Science.gov (United States)

    Nap, R. J.; Tagliazucchi, M.; Szleifer, I.

    2014-01-01

    This work addresses the effect of the Born self-energy contribution in the modeling of the structural and thermodynamical properties of weak polyelectrolytes confined to planar and curved surfaces. The theoretical framework is based on a theory that explicitly includes the conformations, size, shape, and charge distribution of all molecular species and considers the acid-base equilibrium of the weak polyelectrolyte. Namely, the degree of charge in the polymers is not imposed but it is a local varying property that results from the minimization of the total free energy. Inclusion of the dielectric properties of the polyelectrolyte is important as the environment of a polymer layer is very different from that in the adjacent aqueous solution. The main effect of the Born energy contribution on the molecular organization of an end-grafted weak polyacid layer is uncharging the weak acid (or basic) groups and consequently decreasing the concentration of mobile ions within the layer. The magnitude of the effect increases with polymer density and, in the case of the average degree of charge, it is qualitatively equivalent to a small shift in the equilibrium constant for the acid-base equilibrium of the weak polyelectrolyte monomers. The degree of charge is established by the competition between electrostatic interactions, the polymer conformational entropy, the excluded volume interactions, the translational entropy of the counterions and the acid-base chemical equilibrium. Consideration of the Born energy introduces an additional energetic penalty to the presence of charged groups in the polyelectrolyte layer, whose effect is mitigated by down-regulating the amount of charge, i.e., by shifting the local-acid base equilibrium towards its uncharged state. Shifting of the local acid-base equilibrium and its effect on the properties of the polyelectrolyte layer, without considering the Born energy, have been theoretically predicted previously. Account of the Born energy leads

  13. Born energy, acid-base equilibrium, structure and interactions of end-grafted weak polyelectrolyte layers.

    Science.gov (United States)

    Nap, R J; Tagliazucchi, M; Szleifer, I

    2014-01-14

    This work addresses the effect of the Born self-energy contribution in the modeling of the structural and thermodynamical properties of weak polyelectrolytes confined to planar and curved surfaces. The theoretical framework is based on a theory that explicitly includes the conformations, size, shape, and charge distribution of all molecular species and considers the acid-base equilibrium of the weak polyelectrolyte. Namely, the degree of charge in the polymers is not imposed but it is a local varying property that results from the minimization of the total free energy. Inclusion of the dielectric properties of the polyelectrolyte is important as the environment of a polymer layer is very different from that in the adjacent aqueous solution. The main effect of the Born energy contribution on the molecular organization of an end-grafted weak polyacid layer is uncharging the weak acid (or basic) groups and consequently decreasing the concentration of mobile ions within the layer. The magnitude of the effect increases with polymer density and, in the case of the average degree of charge, it is qualitatively equivalent to a small shift in the equilibrium constant for the acid-base equilibrium of the weak polyelectrolyte monomers. The degree of charge is established by the competition between electrostatic interactions, the polymer conformational entropy, the excluded volume interactions, the translational entropy of the counterions and the acid-base chemical equilibrium. Consideration of the Born energy introduces an additional energetic penalty to the presence of charged groups in the polyelectrolyte layer, whose effect is mitigated by down-regulating the amount of charge, i.e., by shifting the local-acid base equilibrium towards its uncharged state. Shifting of the local acid-base equilibrium and its effect on the properties of the polyelectrolyte layer, without considering the Born energy, have been theoretically predicted previously. Account of the Born energy leads

  14. Latex and nonlatex orthodontic elastics: In vitro and in vivo evaluations of tissue compatibility and surface structure.

    Science.gov (United States)

    Martínez-Colomer, Sara; Gaton-Hernández, Patrícia; Romano, Fábio Lourenço; De Rossi, Andiara; Fukada, Sandra Yasuyo; Nelson-Filho, Paulo; Consolaro, Alberto; Silva, Raquel Assed Bezerra; Silva, Lea Assed Bezerra

    2016-03-01

    To test the null hypothesis that there is no difference between latex and nonlatex orthodontic elastics with respect to tissue compatibility and surface structure. Latex and nonlatex elastics were implanted in the subcutaneous connective tissue of 45 Wistar rats. In the control groups, no material was implanted (sham). After 24 hours, 3, 7, 14, and 21 days, the animals were euthanized; tissue samples were processed and analyzed by descriptive and semi-quantitative microscopic analysis and quantification of plasma extravasation. The surface structure of elastics was evaluated by scanning electron microscopy (SEM). The results were analyzed by analysis of variance (ANOVA), Tukey test and Kruskal-Wallis test at 5% significance level. Peri-implant plasma extravasation was significantly higher (P latex elastics compared with those with nonlatex elastics and those that were control animals. The microscopic analysis revealed a more intense inflammatory infiltrate in the initial periods without statistically significant difference (P > .05) between the experimental and control groups. The SEM analysis revealed that the latex elastics presented microspheres and porosities, while the nonlatex elastics exhibited crystals on their surface and absence of porosities. The null hypothesis was rejected since the latex elastics were more irritating to the connective tissue than the nonlatex elastics in the initial periods and presented a more porous surface.

  15. Atomic resolution of structural changes in elastic crystals of copper(II) acetylacetonate

    Science.gov (United States)

    Worthy, Anna; Grosjean, Arnaud; Pfrunder, Michael C.; Xu, Yanan; Yan, Cheng; Edwards, Grant; Clegg, Jack K.; McMurtrie, John C.

    2018-01-01

    Single crystals are typically brittle, inelastic materials. Such mechanical responses limit their use in practical applications, particularly in flexible electronics and optical devices. Here we describe single crystals of a well-known coordination compound—copper(II) acetylacetonate—that are flexible enough to be reversibly tied into a knot. Mechanical measurements indicate that the crystals exhibit an elasticity similar to that of soft materials such as nylon, and thus display properties normally associated with both hard and soft matter. Using microfocused synchrotron radiation, we mapped the changes in crystal structure that occur on bending, and determined the mechanism that allows this flexibility with atomic precision. We show that, under strain, the molecules in the crystal reversibly rotate, and thus reorganize to allow the mechanical compression and expansion required for elasticity and still maintain the integrity of the crystal structure.

  16. Numerical simulation of fluid-structure interaction of turbulent boundary layer with an elastic plate

    Science.gov (United States)

    Anantharamu, Sreevatsa; Mahesh, Krishnan

    2017-11-01

    Understanding the influence of turbulent boundary layer wall-pressure fluctuations on elastic structures is essential to understand the acoustic radiation to far-field due to their vibration. A parallel unsteady structural solver is being developed to solve linear/nonlinear elasticity problems using Finite Element Method. Several wall-pressure cross-spectral density models have been proposed in literature for turbulent boundary layers. A methodology will be discussed to synthetically generate space-time wall-pressure fluctuations given its cross-spectral density. The cross-spectral density of plate displacement from Poisson-Kirchhoff theory will be compared to the results obtained numerically using the synthetically generated pressure fluctuations. Pressure fluctuations from a DNS of turbulent channel flow will then be used to excite the plate. Unsteady stresses inside the plate and the resulting deformation will be discussed. Supported by NSWCCD.

  17. Structural, electronic and elastic properties of REIr2 (RE=La and Ce) Laves phase compounds

    Science.gov (United States)

    Shrivastava, Deepika; Fatima, Bushra; Sanyal, Sankar P.

    2016-05-01

    REIr2 (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a0), bulk modulus (B), pressure derivative of bulk modulus (Bꞌ) and density of state at Fermi level N(EF) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.

  18. Structural motifs and elastic properties of hierarchical biological tissues - a review.

    Science.gov (United States)

    Bar-On, Benny; Wagner, H Daniel

    2013-08-01

    Recent progress made in the field of hierarchical biological materials is reviewed with an emphasis on the staggering characteristics at the smaller structural scale of a number of tissues. We show by means of selected examples that the small-scale architecture, and particularly the degree of staggering and overlap, plays a critical role in the macroscopic elastic behavior of those tissues. Copyright © 2013 Elsevier Inc. All rights reserved.

  19. Structurally embedded reflectors and mirrors for elastic wave focusing and energy harvesting

    Science.gov (United States)

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

    2017-10-01

    The harvesting of elastic waves propagating in structures can be enhanced dramatically via spatial focusing using mirror and lens concepts. Recent efforts on the mirror design have employed cylindrical stubs that form elliptical and parabolic geometries to focus structure-borne waves originating from a point source and incident plane waves, respectively. In those first-generation heuristic efforts, bulky cylindrical attachments served as effective reflectors while drastically altering thin host structures. Enabling structurally embedded mirror (SEM) configurations that avoid substantial modification of the host system requires a thorough understanding of the elastic mirror dynamics. This work presents a detailed investigation of SEM design, analysis, and experimental validation for enhanced elastic wave energy harvesting, among other applications that can benefit from spatially focused wave intensity. The SEM concept proposed in this effort uses metallic spheres (e.g., tungsten, lead, and steel) inserted into blind holes in a flat aluminum plate domain. The results show that, while SEM performance improves with property mismatch between the inclusion and the host materials, transmission resonances of the inclusions are detrimental to reflection performance and have to be avoided. A relationship between elastic mirror geometry and wavelength is unveiled to minimize the energy concentration in the side lobes around the intended focus, enabling small-sized and simple harvester design. These basic concepts and principles, demonstrated through finite-element simulations, are validated experimentally over a range of frequencies. Dramatic enhancement of the harvested power (by an order of magnitude) is also demonstrated using an elliptical SEM made from spherical tungsten inclusions in an aluminum plate. The case of a perforated mirror is also addressed briefly.

  20. Multiscale Nonconforming Finite Element Computation to Small Periodic Composite Materials of Elastic Structures on Anisotropic Meshes

    Directory of Open Access Journals (Sweden)

    Ying Hao

    2016-01-01

    Full Text Available The small periodic elastic structures of composite materials with the multiscale asymptotic expansion and homogenized method are discussed. A nonconforming Crouzeix-Raviart finite element is applied to calculate every term of the asymptotic expansion on anisotropic meshes. The approximation scheme to the higher derivatives of the homogenized solution is also derived. Finally, the optimal error estimate in ·h for displacement vector is obtained.

  1. First principles investigation of the structure, elasticity, and vibrational property of the serpentine minerals. (Invited)

    Science.gov (United States)

    Tsuchiya, J.; Tsuchiya, T.

    2013-12-01

    Serpentine is formed by reaction between peridotite and water which is released from hydrous mineral in subducting slab under pressure. Partially serpentinized peridotite may be a significant reservoir for water in the subducted cold slab and is considered to play an important role in subduction zone processes such as generation of arc magmatism. Precise determination of structure, vibrational and elastic properties of serpentine become the basis for understanding the transporting processes of water into deep Earth interior. Here we investigate by first principles calculation, the detailed structures, vibrational and elastic properties of lizardite, chlorite, and antigorite which are major hydrous minerals in the serpentinized peridotite. We found a very sudden softening of the elastic constants at high pressure condition. This anomaly is associated with a slight change in the compressibility of the c axis which corresponds to the layer normal direction. The calculated OH stretching frequencies also increase suddenly associated with the anomaly and these vibrational behaviors are consistent with the previous Raman measurements. Since other hydrous phyllosilicates such as clay minerals, and mica have similar crystal structures to these hydrous minerals, these anomalous softening is also expected in these minerals under pressure. Research supported in part by special coordination funds for promoting science and technology (Supporting Young Researchers with Fixed-term Appointments) and Grants-In-Aid for Scientific Research from the Japan Society for the Promotion of Science (Nos. 21740380, 20103005, and 24740357).

  2. Potential biomedical and commercial applications of cold hibernated elastic memory (CHEM) self-deployable foam structures

    Science.gov (United States)

    Sokolowski, Witold

    2004-02-01

    A cold hibernated elastic memory (CHEM) foam structure is one of the most recent results of the quest for simple, reliable and low-cost expandable space structures. The CHEM technology utilizes shape memory polymers in open cellular (foam) structure or sandwich structures made of shape memory polymer foam cores and polymeric composite skins. It takes advantage of the polymer"s heat activated shape memory in addition to the foam"s elastic recovery to deploy a compacted structure. The glass transition temperature Tg is tailored to rigidize the structure in the fully deployed configuration. Previous experimental and analytical results were very encouraging and indicated that the CHEM foam technology can perform robustly in space as well as in the Earth environment. CHEM structures are described here and their major advantages are identified over other expandable/deployable structures. Although the space community is the original major beneficiary, a number of potential applications are also anticipated for the "earth environment". CHEM developers strongly believe that this technology has great promise for a host of commercial and bio-medical applications. Some of these potential and already investigated CHEM applications are described in this paper.

  3. Polarity, cell division, and out-of-equilibrium dynamics control the growth of epithelial structures

    Science.gov (United States)

    Cerruti, Benedetta; Puliafito, Alberto; Shewan, Annette M.; Yu, Wei; Combes, Alexander N.; Little, Melissa H.; Chianale, Federica; Primo, Luca; Serini, Guido; Mostov, Keith E.; Celani, Antonio

    2013-01-01

    The growth of a well-formed epithelial structure is governed by mechanical constraints, cellular apico-basal polarity, and spatially controlled cell division. Here we compared the predictions of a mathematical model of epithelial growth with the morphological analysis of 3D epithelial structures. In both in vitro cyst models and in developing epithelial structures in vivo, epithelial growth could take place close to or far from mechanical equilibrium, and was determined by the hierarchy of time-scales of cell division, cell–cell rearrangements, and lumen dynamics. Equilibrium properties could be inferred by the analysis of cell–cell contact topologies, and the nonequilibrium phenotype was altered by inhibiting ROCK activity. The occurrence of an aberrant multilumen phenotype was linked to fast nonequilibrium growth, even when geometric control of cell division was correctly enforced. We predicted and verified experimentally that slowing down cell division partially rescued a multilumen phenotype induced by altered polarity. These results improve our understanding of the development of epithelial organs and, ultimately, of carcinogenesis. PMID:24145168

  4. Validation of a coupled core-transport, pedestal-structure, current-profile and equilibrium model

    Science.gov (United States)

    Meneghini, O.

    2015-11-01

    The first workflow capable of predicting the self-consistent solution to the coupled core-transport, pedestal structure, and equilibrium problems from first-principles and its experimental tests are presented. Validation with DIII-D discharges in high confinement regimes shows that the workflow is capable of robustly predicting the kinetic profiles from on axis to the separatrix and matching the experimental measurements to within their uncertainty, with no prior knowledge of the pedestal height nor of any measurement of the temperature or pressure. Self-consistent coupling has proven to be essential to match the experimental results, and capture the non-linear physics that governs the core and pedestal solutions. In particular, clear stabilization of the pedestal peeling ballooning instabilities by the global Shafranov shift and destabilization by additional edge bootstrap current, and subsequent effect on the core plasma profiles, have been clearly observed and documented. In our model, self-consistency is achieved by iterating between the TGYRO core transport solver (with NEO and TGLF for neoclassical and turbulent flux), and the pedestal structure predicted by the EPED model. A self-consistent equilibrium is calculated by EFIT, while the ONETWO transport package evolves the current profile and calculates the particle and energy sources. The capabilities of such workflow are shown to be critical for the design of future experiments such as ITER and FNSF, which operate in a regime where the equilibrium, the pedestal, and the core transport problems are strongly coupled, and for which none of these quantities can be assumed to be known. Self-consistent core-pedestal predictions for ITER, as well as initial optimizations, will be presented. Supported by the US Department of Energy under DE-FC02-04ER54698, DE-SC0012652.

  5. A new elastic-wave-based imaging method for scanning the defects inside the structure.

    Science.gov (United States)

    Tong, Jian-Hua; Liao, Shu-Tao; Lin, Chao-Ching

    2007-01-01

    In this paper, a new nondestructive testing method using elastic waves for imaging possible voids or defects in concrete structures is proposed. This method integrates the point-source/point receiver scheme with the synthetic aperture focusing technique (SAFT) process to achieve the effect like scanning with a phase array system. This method also is equipped with large functioning depth because of the high-energy feature that elastic waves usually possess over traditional ultrasound. Both numerical simulations and experimental tests were carried out to explore the capabilities of this method in revealing single or multiple defects implied in a matrix material. The results from numerical simulations indicate that this method can clearly reveal the number of the voids or defects, their locations, and front-end profiles. The influence of the accuracy of the wave velocity determination on the resultant image also was evaluated in this study. Furthermore, the effects of the types of the responses to be recorded and the wavelength of the introduced waves also were evaluated so that very good resultant images may be obtained. Both the results from the numerical simulations and the experimental tests indicate that this elastic-wave-based method exhibits high potential in inspecting the defects of in-situ concrete structures by imaging.

  6. Structure of light neutron-rich nuclei and mechanism of elastic proton scattering

    Energy Technology Data Exchange (ETDEWEB)

    Ibraeva, E. T., E-mail: ibr@inp.kz [National Nuclear Center of the Republic of Kazakhstan, Institute of Nuclear Physics (Kazakhstan); Zhusupov, M. A. [Al-Farabi Kazakh National University (Kazakhstan); Imambekov, O. [National Nuclear Center of the Republic of Kazakhstan, Institute of Nuclear Physics (Kazakhstan)

    2011-11-15

    Differential cross sections for elastic p{sup 6}He, p{sup 8}Li, and p{sup 9}Li scattering at two energies of 70 and 700 MeV per nucleon were calculated within the Glauber theory of multiple diffractive scattering. Threeparticle wave functions ({alpha}-n-n for {sup 6}He, {alpha}-t-n for {sup 8}Li, and {sup 7}Li-n-n for {sup 9}Li) were used for realistic potentials of intercluster interactions. The sensitivity of elastic scattering to proton-nucleus interaction and to the structure of nuclei was explored. In particular, the dependence of the differential cross section on the contribution of higher order collisions, on scattering on the core and peripheral nucleons, and on the contribution of small wave-function components and their asymptotic behavior was determined. A comparison with available experimental data and with the results of calculations within different formalisms was performed.

  7. Generation of wavy structure on lipid membrane by peripheral proteins: a linear elastic analysis.

    Science.gov (United States)

    Mahata, Paritosh; Das, Sovan Lal

    2017-05-01

    We carry out a linear elastic analysis to study wavy structure generation on lipid membrane by peripheral membrane proteins. We model the lipid membrane as linearly elastic and anisotropic material. The hydrophobic insertion by proteins into the lipid membrane has been idealized as penetration of rigid rod-like inclusions into the membrane and the electrostatic interaction between protein and membrane has been modeled by a distributed surface traction acting on the membrane surface. With the proposed model we study curvature generation by several binding domains of peripheral membrane proteins containing BAR domains and amphipathic alpha-helices. It is observed that electrostatic interaction is essential for curvature generation by the BAR domains. © 2017 Federation of European Biochemical Societies.

  8. Influence of self-gravity on the equilibrium structures of magnetized tori

    Science.gov (United States)

    Trova, Audrey; Karas, Vladimír; Slaný, Petr; Kovář, Jiří

    We present some results obtained with a toy model developed in Trova et al. 2016 used to study the influence of the self-gravity on the equilibrium configurations of magnetized rotating self-gravitating gaseous tori, in the context of gaseous/dusty tori surrounding supermassive black holes in galactic nuclei. While the central black hole dominates the gravitational field and it remains electrically neutral, the surrounding material has a non-negligible self-gravitational effect on the torus structure. The vertical and radial structures of the torus are influenced by the balance between the gravitational and the magnetic force. By comparison with a previous work without self-gravity (Slany et al. 2016), we show that the conditions of existence of these configurations can change.

  9. New Chaotic Dynamical System with a Conic-Shaped Equilibrium Located on the Plane Structure

    Directory of Open Access Journals (Sweden)

    Jiri Petrzela

    2017-09-01

    Full Text Available This paper presents a new autonomous deterministic dynamical system with equilibrium degenerated into a plane-oriented hyperbolic geometrical structure. It is demonstrated via numerical analysis and laboratory experiments that the discovered system has both a structurally stable strange attractor and experimentally measurable chaotic behavior. It is shown that the evolution of complex dynamics can be associated with a single parameter of a mathematical model and, due to one-to-one correspondence, to a single circuit parameter. Two-dimensional high resolution plots of the largest Lyapunov exponent and basins of attraction expressed in terms of final state energy are calculated and put into the context of the discovered third-order mathematical model and real chaotic oscillator. Both voltage- and current-mode analog chaotic oscillators are presented and verified by visualization of the typical chaotic attractor in a different fashion.

  10. Phase diagram and structural evolution of tin/indium (Sn/In) nanosolder particles: from a non-equilibrium state to an equilibrium state.

    Science.gov (United States)

    Shu, Yang; Ando, Teiichi; Yin, Qiyue; Zhou, Guangwen; Gu, Zhiyong

    2017-08-31

    A binary system of tin/indium (Sn/In) in the form of nanoparticles was investigated for phase transitions and structural evolution at different temperatures and compositions. The Sn/In nanosolder particles in the composition range of 24-72 wt% In were synthesized by a surfactant-assisted chemical reduction method under ambient conditions. The morphology and microstructure of the as-synthesized nanoparticles were analyzed by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and X-ray diffraction (XRD). HRTEM and SAED identified InSn4 and In, with some Sn being detected by XRD, but no In3Sn was observed. The differential scanning calorimetry (DSC) thermographs of the as-synthesized nanoparticles exhibited an endothermic peak at around 116 °C, which is indicative of the metastable eutectic melting of InSn4 and In. When the nanosolders were subjected to heat treatment at 50-225 °C, the equilibrium phase In3Sn appeared while Sn disappeared. The equilibrium state was effectively attained at 225 °C. A Tammann plot of the DSC data of the as-synthesized nanoparticles indicated that the metastable eutectic composition is about 62% In, while that of the DSC data of the 225 °C heat-treated nanoparticles yielded a eutectic composition of 54% In, which confirmed the attainment of the equilibrium state at 225 °C. The phase boundaries estimated from the DSC data of heat-treated Sn/In nanosolder particles matched well with those in the established Sn-In equilibrium phase diagram. The phase transition behavior of Sn/In nanosolders leads to a new understanding of binary alloy particles at the nanoscale, and provides important information for their low temperature soldering processing and applications.

  11. Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

    Energy Technology Data Exchange (ETDEWEB)

    Monteseguro, V. [Departamento de Física and MALTA Consolider Team, Universidad de La Laguna, 38200 San Cristóbal de La Laguna, Santa Cruz de Tenerife (Spain); Rodríguez-Hernández, P.; Muñoz, A., E-mail: amunoz@ull.es [Departamento de Física and MALTA Consolider Team, Universidad de La Laguna, 38200 San Cristóbal de La Laguna, Santa Cruz de Tenerife (Spain); Instituto de Materiales y Nanotecnología. Universidad de La Laguna, 38200 San Cristóbal de La Laguna, Santa Cruz de Tenerife (Spain)

    2015-12-28

    The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.

  12. Computational Elastic Knots

    KAUST Repository

    Zhao, Xin

    2013-05-01

    Elastic rods have been studied intensively since the 18th century. Even now the theory of elastic rods is still developing and enjoying popularity in computer graphics and physical-based simulation. Elastic rods also draw attention from architects. Architectural structures, NODUS, were constructed by elastic rods as a new method of form-finding. We study discrete models of elastic rods and NODUS structures. We also develop computational tools to find the equilibria of elastic rods and the shape of NODUS. Applications of elastic rods in forming torus knot and closing Bishop frame are included in this thesis.

  13. High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide

    Science.gov (United States)

    Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

    2016-08-01

    Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of the emerging oxidizer under hydrostatic compression using various dispersion correction methods to capture weak intermolecular (van der Waals and hydrogen bonding) interactions. The calculated ground state lattice parameters, axial compressibilities, and equation of state are in good accord with the available experimental results. Strength of intermolecular interactions has been correlated using the calculated compressibility curves and elastic moduli. Apart from this, we also observe discontinuities in the structural parameters and elastic constants as a function of pressure. Pictorial representation and quantification of intermolecular interactions are described by the 3D Hirshfeld surfaces and 2D finger print maps. In addition, the computed infra-red (IR) spectra at ambient pressure reveal that ADN is found to have more hygroscopic nature over Ammonium Perchlorate (AP) due to the presence of strong hydrogen bonding. Pressure dependent IR spectra show blue- and red-shift of bending and stretching frequencies which leads to weakening and strengthening of the hydrogen bonding below and above 5 GPa, respectively. The abrupt changes in the calculated structural, mechanical, and IR spectra suggest that ADN might undergo a first order structural transformation to a high pressure phase around 5-6 GPa. From the predicted detonation properties, ADN is found to have high and low performance characteristics (DCJ = 8.09 km/s and PCJ = 25.54 GPa) when compared with ammonium based energetic oxidizers (DCJ = 6.50 km/s and PCJ = 17.64 GPa for AP, DCJ = 7.28 km/s and PCJ = 18.71 GPa for ammonium nitrate) and well-known secondary explosives for which DCJ = ˜8-10 km/s and PCJ = ˜30-50 GPa, respectively.

  14. Elastic anomalies associated with structural and magnetic phase transitions in single crystal hexagonal YMnO3.

    Science.gov (United States)

    Thomson, R I; Chatterji, T; Howard, C J; Palstra, T T M; Carpenter, M A

    2014-01-29

    Resonant ultrasound spectroscopy has been used to measure the elastic and anelastic behaviour through known structural and magnetic phase transitions in single crystal hexagonal YMnO3. Anomalous elastic behaviour is observed at the high temperature structural transition at ∼1260 K, with a discontinuity in the elastic constants and nonlinear recovery below Tc, consistent with [Formula: see text] coupling. There is no change in dissipation associated with this high temperature transition, and no evidence in the elastic or anelastic behaviour for any secondary transition at ∼920 K, thus supporting the thesis of a single high temperature transformation. Elastic stiffening is observed on cooling through TN, in accordance with previous studies, and the excess elastic constant appears to scale with the square of the magnetic order parameter. The strains incurred at TN are a factor of ∼20 smaller than those at the structural transition, implying very weak [Formula: see text] coupling and a dominant contribution to the variation in the elastic constants from [Formula: see text]. The increased acoustic dissipation above TN is consistent with an order-disorder process.

  15. Numerical simulation and transonic wind-tunnel test for elastic thin-shell structure considering fluid–structure interaction

    Directory of Open Access Journals (Sweden)

    Yunju Yan

    2015-02-01

    Full Text Available Aerodynamic force can lead to the strong structural vibration of flying aircraft at a high speed. This harmful vibration can bring damage or failure to the electronic equipment fixed in aircraft. It is necessary to predict the structural dynamic response in the design course. This paper presents a new numerical algorithm and scheme to solve the structural dynamics responses when considering fluid–structure interaction (FSI. Numerical simulation for a free-flying structural model in transonic speed is completed. Results show that the small elastic deformation of the structure can greatly affect the FSI. The FSI vibration tests are carried out in a transonic speed wind-tunnel for checking numerical theory and algorithms, and the wind-tunnel test results well accord with that of the numerical simulation. This indicates that the presented numerical method can be applied to predicting the structural dynamics responses when containing the FSI.

  16. A theoretical model for electromagnetic characterization of a spherical dust molecular cloud equilibrium structure

    CERN Document Server

    Borah, B

    2014-01-01

    A theoretical model is developed to study the equilibrium electromagnetic properties of a spherically symmetric dust molecular cloud (DMC) structure on the Jeans scale. It applies a technique based on the modified Lane-Emden equation (m-LEE). It considers an inhomogeneous distribution of dust grains in field-free hydrodynamic equilibrium configuration within the framework of exact gravito-electrostatic pressure balancing condition. Although weak relative to the massive grains, but finite, the efficacious inertial roles of the thermal species (electrons and ions) are included. A full portrayal of the lowest-order cloud surface boundary (CSB) and associated parameter signatures on the Jeans scale is made numerically for the first time. The multi-order extremization of the m-LEE solutions specifies the CSB at a radial point m relative to the centre. It gets biased negatively due to the interplay of plasma-boundary wall interaction (global) and plasma sheath-sheath coupling (local) processes. The CSB acts as an i...

  17. A theoretical model for electromagnetic characterization of a spherical dust molecular cloud equilibrium structure

    Science.gov (United States)

    Borah, B.; Karmakar, P. K.

    2015-10-01

    A theoretical model is developed to study the equilibrium electromagnetic properties of a spherically symmetric dust molecular cloud (DMC) structure on the Jeans scales of space and time. It applies a new technique based on the modified Lane-Emden equation (m-LEE) of polytropic configuration. We consider a spatially inhomogeneous distribution of the massive dust grains in hydrodynamic equilibrium in the framework of exact gravito-electrostatic pressure balancing condition. Although weak relative to the massive grains, but non-zero finite, the efficacious inertial roles of the thermal species (electrons and ions) are included. A full portrayal of the lowest-order cloud surface boundary (CSB) and associated significant parameters is numerically presented. The multi-order extremization of the m-LEE solutions specifies the CSB existence at a radial point 8.58 ×1012 m relative to the center. It is shown that the CSB gets biased negatively due to the interplay of plasma-boundary wall interaction (global) and plasma sheath-sheath coupling (local) processes. It acts as an interfacial transition layer coupling the bounded and unbounded scale-dynamics of the cloud. The geometrical patterns of the bi-scale plasma coupling are elaborately analyzed. Application of our technique to neutron stars, other observed DMCs and double layers is stressed together with possible future expansion.

  18. Statistical physics ""Beyond equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Ecke, Robert E [Los Alamos National Laboratory

    2009-01-01

    The scientific challenges of the 21st century will increasingly involve competing interactions, geometric frustration, spatial and temporal intrinsic inhomogeneity, nanoscale structures, and interactions spanning many scales. We will focus on a broad class of emerging problems that will require new tools in non-equilibrium statistical physics and that will find application in new material functionality, in predicting complex spatial dynamics, and in understanding novel states of matter. Our work will encompass materials under extreme conditions involving elastic/plastic deformation, competing interactions, intrinsic inhomogeneity, frustration in condensed matter systems, scaling phenomena in disordered materials from glasses to granular matter, quantum chemistry applied to nano-scale materials, soft-matter materials, and spatio-temporal properties of both ordinary and complex fluids.

  19. The two-dimensional study of the interaction between liquid loshing and elastic structures

    Science.gov (United States)

    Hou, Ling; Zhu, Ren-Qing; Wang, Quan

    2010-06-01

    Sloshing phenomenon in the liquid cargo carriers has caught the attention of researchers as the interaction between the sloshing waves and structure is one of the key point and difficulty in the study of sloshing. In this paper, we captured the free surface with a volume of fluid (VOF) method and then calculated the motions and responses of the structure by adopting the Reynolds-averaged Navier-Stokes (RANS) equations for the whole fluid domain. With the use of user defined functions (UDF) in Fluent, the interaction between fluid and structure was then simulated. As a reasonable simplification, the authors studied the response of a single cantilever in a tank under sloshing loads; Further study should pay more attention to the mechanisms of interaction between sloshing waves and elastic structures.

  20. Helicity in proton–proton elastic scattering and the spin structure of the pomeron

    Directory of Open Access Journals (Sweden)

    Carlo Ewerz

    2016-12-01

    Full Text Available We discuss different models for the spin structure of the nonperturbative pomeron: scalar, vector, and rank-2 symmetric tensor. The ratio of single-helicity-flip to helicity-conserving amplitudes in polarised high-energy proton–proton elastic scattering, known as the complex r5 parameter, is calculated for these models. We compare our results to experimental data from the STAR experiment. We show that the spin-0 (scalar pomeron model is clearly excluded by the data, while the vector pomeron is inconsistent with the rules of quantum field theory. The tensor pomeron is found to be perfectly consistent with the STAR data.

  1. Elastic waves at periodically-structured surfaces and interfaces of solids

    Directory of Open Access Journals (Sweden)

    A. G. Every

    2014-12-01

    Full Text Available This paper presents a simple treatment of elastic wave scattering at periodically structured surfaces and interfaces of solids, and the existence and nature of surface acoustic waves (SAW and interfacial (IW waves at such structures. Our treatment is embodied in phenomenological models in which the periodicity resides in the boundary conditions. These yield zone folding and band gaps at the boundary of, and within the Brillouin zone. Above the transverse bulk wave threshold, there occur leaky or pseudo-SAW and pseudo-IW, which are attenuated via radiation into the bulk wave continuum. These have a pronounced effect on the transmission and reflection of bulk waves. We provide examples of pseudo-SAW and pseudo-IW for which the coupling to the bulk wave continuum vanishes at isloated points in the dispersion relation. These supersonic guided waves correspond to embedded discrete eigenvalues within a radiation continuum. We stress the generality of the phenomena that are exhibited at widely different scales of length and frequency, and their relevance to situations as diverse as the guiding of seismic waves in mine stopes, the metrology of periodic metal interconnect structures in the semiconductor industry, and elastic wave scattering by an array of coplanar cracks in a solid.

  2. Theoretical prediction of structural and elastic behavior of AlRu under pressure: A FP-LAPW study

    Science.gov (United States)

    Jain, Ekta; Pagare, Gitanjali; Devi, Hansa; Sanyal, S. P.

    2015-06-01

    Using full potential linearized augmented plane wave (FP-LAPW) method, the structural and elastic properties of AlRu intermetallic compound have been determined within the framework of density functional theory (DFT). The exchange correlation potential is used for generalized gradient approximations in the scheme of Perdew-Burke-Ernzerhof (GGA-PBE), Wu-Cohen (GGA-WC) and Perdew et. al. (GGA-PBEsol). Furthermore we have analyzed the trend of elastic constants (C11, C12 and C44) and elastic moduli (B, G and E) under variable pressure.

  3. A Numerical Characterization of the Gravito-Electrostatic Sheath Equilibrium Structure in Solar Plasma

    Science.gov (United States)

    Karmakar, Pralay Kumar

    This article describes the equilibrium structure of the solar interior plasma (SIP) and solar wind plasma (SWP) in detail under the framework of the gravito-electrostatic sheath (GES) model. This model gives a precise definition of the solar surface boundary (SSB), surface origin mechanism of the subsonic SWP, and its supersonic acceleration. Equilibrium parameters like plasma potential, self-gravity, population density, flow, their gradients, and all the relevant inhomogeneity scale lengths are numerically calculated and analyzed as an initial value problem. Physical significance of the structure condition for the SSB is discussed. The plasma oscillation and Jeans time scales are also plotted and compared. In addition, different coupling parameters, and electric current profiles are also numerically studied. The current profiles exhibit an important behavior of directional reversibility, i.e., an electrodynamical transition from negative to positive value. It occurs beyond a few Jeans lengths away from the SSB. The virtual spherical surface lying at the current reversal point, where the net current becomes zero, has the property of a floating surface behavior of the real physical wall. Our investigation indicates that the SWP behaves as an ion current-carrying plasma system. The basic mechanism behind the GES formation and its distinctions from conventional plasma sheath are discussed. The electromagnetic properties of the Sun derived from our model with the most accurate available inputs are compared with those of others. These results are useful as an input element to study the properties of the linear and nonlinear dynamics of various solar plasma waves, oscillations and instabilities.

  4. First-principles calculations of structural, elastic and electronic properties of Ni{sub 2}MnZ (Z=Al,Ga and In) Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Rached, H.; Rached, D.; Rabah, M. [Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculte des Sciences, Universite Djillali LIABES, Sidi-Bel-Abbes (Algeria); Khenata, R. [Laboratoire des Materiaux Magnetiques, Departement de Physique, Faculte des Sciences, Universite Djillali LIABES, Sidi-Bel-Abbes (Algeria); Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere (LPQ3M), Centre universitaire de Mascara, Mascara (Algeria); Reshak, Ali H. [Institute of Physical Biology, University of S. Bohemia, Institute of System Biology and Ecology Academy of Sciences, Nove Hrady (Czech Republic)

    2009-07-15

    We have performed ab-initio density-functional theory self-consistent calculations using the full-potential linear muffin-tin orbital method within local spin-density approximation to study the electronic and magnetic properties of Ni{sub 2}MnZ(Z=Al,Ga and In) in L2{sub 1} structure. The magnetic phase stability is determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. The theoretical calculations clearly indicate that at both ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young's modulus, and Poisson's ratio. The Debye temperature of Ni{sub 2}MnZ was estimated from the average sound velocity. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  5. Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

    Science.gov (United States)

    Wang, Jun-Fei; Fu, Xiao-Nan; Zhang, Xiao-Dong; Wang, Jun-Tao; Li, Xiao-Dong; Jiang, Zhen-Yi

    2016-08-01

    The structural, elastic, electronic, and thermodynamic properties of thermoelectric material MgAgSb in γ,β,α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states (TDOS) and partial density of states (PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s, Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature. Project supported by the National Natural Science Foundation of China (Grant No. 11504088), the Fund from Henan University of Technology, China (Grant Nos. 2014YWQN08 and 2013JCYJ12), the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027), the Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2013JQ1018 and 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 14NW23).

  6. Surface effect on band structure of flexural wave propagating in magneto-elastic phononic crystal nanobeam

    Science.gov (United States)

    Zhang, Shunzu; Gao, Yuanwen

    2017-11-01

    A theoretical model is established to study the size-dependent performance of flexural wave propagation in magneto-elastic phononic crystal (PC) nanobeam with surface effect based on Euler-Bernoulli beam theory and Gurtin-Murdoch theory. Considering the magneto-mechanical coupling constitutive relation of magnetostrictive material, the influence of surface effect on band structure is calculated by the plane wave expansion method for PC nanobeam subjected to pre-stress and magnetic field loadings. Through the example of an epoxy/Terfenol-D PC nanobeam, it can be observed that the characteristics of flexural wave band structures are size-dependent, and remarkably affected by surface effect when the dimension of the PC beam reduces to the nanoscale. The edges and width of the band gap with surface effect are higher than those without surface effect, especially for high frequency region. And surface effect gradually reduces with the increasing of bulk layer-to-surface layer thickness ratio until the band gap descends to a constant for the conventional one in the absence of surface effect. The effects of surface elasticity and piezomagneticity on band gap are more prominent than the residual surface stress. In addition, a distinctly nonlinear variation of band gap appears under the combined effects of pre-stress and magnetic field. Moreover, with the varying of filling fraction, multi-peaks of the width of the band gap are obtained and discussed. These results could be helpful for the intelligent regulation of magneto-elastic PC nanobeam and the design of nanobeam-based devices.

  7. EXPERIMENTAL RESEARCH CONCERNING THE OPTIMAL DIMENSIONS OF AN ELASTIC STRUCTURE OF BEECH WOOD PARQUET

    Directory of Open Access Journals (Sweden)

    Olimpia-Minerva ȚURCAȘ (DIACONU

    2015-12-01

    Full Text Available This paper presents the results of the experimental research concerning the modulus of elasticity and the average value of the bending strength in case of beech (Fagus sylvatica L. wood. The investigations were performed according to SR EN 408-2004. The results of the research have been analysed in order to establish the variable parameters to be considered for the final experimental research focused on beech wood floor structures that meet the necessary requirements for the sports halls applications. The research presented in the paper is a part of the study theme of the Ph. D. thesis, which investigates the flooring structures able to support the requirements of sports halls activities, different from one sport to another.

  8. Al4SiC4 wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

    Directory of Open Access Journals (Sweden)

    L. Pedesseau

    2015-12-01

    Full Text Available New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4. 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. Al4SiC4 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 Al4SiC4 material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.

  9. Ab initio study of electronic structure, elastic and optical properties of anti-perovskite type alkali metal oxyhalides

    Science.gov (United States)

    Ramanna, J.; Yedukondalu, N.; Ramesh Babu, K.; Vaitheeswaran, G.

    2013-06-01

    We report the structural, elastic, electronic, and optical properties of antiperovskite alkali metal oxyhalides Na3OCl, Na3OBr, and K3OBr using two different density functional methods within generalized gradient approximation (GGA). Plane wave pseudo potential (PW-PP) method has been used to calculate the ground state structural and elastic properties while the electronic structure and optical properties are calculated explicitly using full potential-linearized augmented plane wave (FP-LAPW) method. The calculated ground state properties of the investigated compounds agree quite well with the available experimental data. The predicted elastic constants using both PW-PP and FP-LAPW methods are in good accord with each other and show that the materials are mechanically stable. The low values of the elastic moduli indicate that these materials are soft in nature. The bulk properties such as shear moduli, Young's moduli, and Poisson's ratio are derived from the calculated elastic constants. Tran-Blaha modified Becke-Johnson (TB-mBJ) potential improves the band gaps over GGA and Engel-Vosko GGA. The computed TB-mBJ electronic band structure reveals that these materials are direct band gap insulators. The complex dielectric function of the metal oxyhalide compounds have been calculated and the observed prominent peaks are analyzed through the TB-mBJ electronic structures. By using the knowledge of complex dielectric function other important optical properties including absorption, reflectivity, refractive index and loss function have been obtained as a function of energy.

  10. Study on Inverse Method of Soil Elastic Modulus Based on Multi-material ALE Fluid-structure Interaction

    Science.gov (United States)

    Yang, Wang; Dang, Xinkai; Yang, Jian; Mo, Jianlin

    2017-09-01

    Because sampling the surface soil appears loose and fracture of soil easily, the elastic modulus of the soil in the tillage layer was difficulty in measuring directly by physical tests. The dynamic simulation model of the cone-air-soil system was established. The multi-material ALE (Arbitrary Lagrangian-Eulerian) fluid-structure interaction method was used in the model. Based on the model, the elastic modulus of the soil was reversed. Meanwhile, the reverse elastic modulus was physically verified by the triaxial test. The results show that the inverse method is feasible. The error is 0.65% compared with the soil elastic modulus obtained by triaxial test. The numerical simulation model of cone-air-soil system has higher precision.

  11. Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon.

    Science.gov (United States)

    Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J

    2016-09-14

    The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials.

  12. Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

    Science.gov (United States)

    Thorwirth, Sven; Mück, Leonie Anna; Gauss, Jürgen; Tamassia, Filippo; Lattanzi, Valerio; McCarthy, Michael C

    2011-06-02

    Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 Å and rSi-S = 1.9133 Å) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected finding is explained by the partial charges calculated for OSiS via a natural population analysis. The results suggest that electrostatic effects rather than multiple bonding are the key factors in determining bonding in this triatomic molecule. The data presented provide the spectroscopic information needed for radio astronomical searches for OSiS.

  13. Measurement of the Electric and Magnetic Elastic Structure Functions of the Deuteron at Large Momentum Transfers

    Energy Technology Data Exchange (ETDEWEB)

    Suleiman, Riad S. [Kent State Univ., Kent, OH (United States)

    1999-12-01

    The deuteron elastic structure functions, A(Q2) and B(Q2), have been extracted from cross section measurements of elastic electron-deuteron scattering in coincidence using the Continuous Electron Beam Accelerator and Hall A Facilities of Jefferson Laboratory. Incident electrons were scattered off a high-power cryogenic deuterium target. Scattered electrons and recoil deuterons were detected in the two High Resolution Spectrometers of Hall A. A(Q2) was extracted from forward angle cross section measurements in the squared four-momentum transfer range 0.684 ≤ Q2 ≤ 5.90 (GeV/c)2. B(Q2) was determined by means of a Rosenbluth separation in the range 0.684 ≤ Q2 ≤ 1.325 (GeV/c)2. The data are compared to theoretical models based on the impulse approximation with the inclusion of meson-exchange currents and to predictions of quark dimensional scaling and perturbative quantum chromodynamics. The results are expected to provide insights into the transition from meson-nucleon to quark-gluon descriptions of the nuclear two-body system.

  14. Ion irradiation induced structural modifications and increase in elastic modulus of silica based thin films

    Science.gov (United States)

    Shojaee, S. A.; Qi, Y.; Wang, Y. Q.; Mehner, A.; Lucca, D. A.

    2017-01-01

    Ion irradiation is an alternative to heat treatment for transforming organic-inorganic thin films to a ceramic state. One major shortcoming in previous studies of ion-irradiated films is the assumption that constituent phases in ion-irradiated and heat-treated films are identical and that the ion irradiation effect is limited to changes in composition. In this study, we investigate the effects of ion irradiation on both the composition and structure of constituent phases and use the results to explain the measured elastic modulus of the films. The results indicated that the microstructure of the irradiated films consisted of carbon clusters within a silica matrix. It was found that carbon was present in a non-graphitic sp2-bonded configuration. It was also observed that ion irradiation caused a decrease in the Si-O-Si bond angle of silica, similar to the effects of applied pressure. A phase transformation from tetrahedrally bonded to octahedrally bonded silica was also observed. The results indicated the incorporation of carbon within the silica network. A combination of the decrease in Si-O-Si bond angle and an increase in the carbon incorporation within the silica network was found to be responsible for the increase in the elastic modulus of the films.

  15. Surface control of cold hibernated elastic memory self-deployable structure

    Science.gov (United States)

    Sokolowski, Witold; Ghaffarian, Reza

    2006-03-01

    A new class of simple, reliable, lightweight, low packaging volume and cost, self-deployable structures has been developed for use in space and commercial applications. This technology called "cold hibernated elastic memory" (CHEM) utilizes shape memory polymers (SMP) in open cellular (foam) structure or sandwich structures made of shape memory polymer foam cores and polymeric composite skins. Some of many potential CHEM space applications require a high precision deployment and surface accuracy during operation. However, a CHEM structure could be slightly distorted by the thermo-mechanical processing as well as by thermal space environment. Therefore, the sensor system is desirable to monitor and correct the potential surface imperfection. During these studies, the surface control of CHEM smart structures was demonstrated using a Macro-Fiber Composite (MFC) actuator developed by the NASA LaRC and US Army ARL. The test results indicate that the MFC actuator performed well before and after processing cycles. It reduced some residue compressive strain that in turn corrected very small shape distortion after each processing cycle. The integrated precision strain gages were detecting only a small flat shape imperfection indicating a good recoverability of original shape of the CHEM test structure.

  16. High-pressure structural and elastic properties of Tl₂O₃

    Energy Technology Data Exchange (ETDEWEB)

    Gomis, O., E-mail: osgohi@fis.upv.es; Vilaplana, R. [Centro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Earth Sciences Department, University College London, Gower Street, WC1E 6BT London (United Kingdom); Ruiz-Fuertes, J. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, 46100 Burjassot (Spain); Geowissenschaften, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany); Sans, J. A.; Manjón, F. J.; Mollar, M. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); and others

    2014-10-07

    The structural properties of Thallium (III) oxide (Tl₂O₃) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab initio total-energy calculations. The equation of state of Tl₂O₃ has been determined and compared to related compounds. It has been found experimentally that Tl₂O₃ remains in its initial cubic bixbyite-type structure up to 22.0 GPa. At this pressure, the onset of amorphization is observed, being the sample fully amorphous at 25.2 GPa. The sample retains the amorphous state after pressure release. To understand the pressure-induced amorphization process, we have studied theoretically the possible high-pressure phases of Tl₂O₃. Although a phase transition is theoretically predicted at 5.8 GPa to the orthorhombic Rh₂O₂-II-type structure and at 24.2 GPa to the orthorhombic α-Gd₂S₃-type structure, neither of these phases were observed experimentally, probably due to the hindrance of the pressure-driven phase transitions at room temperature. The theoretical study of the elastic behavior of the cubic bixbyite-type structure at high-pressure shows that amorphization above 22 GPa at room temperature might be caused by the mechanical instability of the cubic bixbyite-type structure which is theoretically predicted above 23.5 GPa.

  17. Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Ikram Un Nabi Lone; Sheik Sirajuddeen M Mohamed, E-mail: msheiksiraj@bsauniv.ac.in; Shameem Banu, I.B.; Sathik Basha, S.

    2017-05-01

    Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr{sub 0.875}NSb{sub 0.125}. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds. - Highlights: • Mn and Sb doped Chromium Nitride. • Structural properties. • Magnetic properties. • Elastic properties.

  18. Differential Equation of Equilibrium

    African Journals Online (AJOL)

    user

    ABSTRACT. Analysis of underground circular cylindrical shell is carried out in this work. The forth order differential equation of equilibrium, comparable to that of beam on elastic foundation, was derived from static principles on the assumptions of P. L Pasternak. Laplace transformation was used to solve the governing ...

  19. Differential Equation of Equilibrium

    African Journals Online (AJOL)

    user

    differential equation of equilibrium, comparable to that of beam on elastic foundation, was derived from static principles on the ... tedious and more time saving than the classical method in the solution of the aforementioned differential equation. ... silos, pipelines, bridge arches or wind turbine towers [3]. The objective of this ...

  20. A first principles study of the electronic structure, elastic and thermal properties of UB2

    Science.gov (United States)

    Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

    2017-07-01

    Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

  1. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  2. A 2-DOF model of an elastic rocket structure excited by a follower force

    Science.gov (United States)

    Brejão, Leandro F.; da Fonseca Brasil, Reyolando Manoel L. R.

    2017-10-01

    We present a two degree of freedom model of an elastic rocket structure excited by the follower force given by the motor thrust that is supposed to be always in the direction of the tangent to the deformed shape of the device at its lower tip. The model comprises two massless rigid pinned bars, initially in vertical position, connected by rotational springs. Lumped masses and dampers are considered at the connections. The generalized coordinates are the angular displacements of the bars with respect to the vertical. We derive the equations of motion via Lagrange’s equations and simulate its time evolution using Runge-Kutta 4th order time step-by-step numerical integration algorithm. Results indicate possible occurrence of stable and unstable vibrations, such as limit cycles.

  3. Proton resonance elastic scattering of $^{30}$Mg for single particle structure of $^{31}$Mg

    CERN Multimedia

    The single particle structure of $^{31}$Mg, which is located in the so-called “island of inversion”, will be studied through measuring Isobaric Analog Resonances (IARs) of bound states of $^{31}$Mg. They are located in the high excitation energy of $^{31}$Al. We are going to determine the spectroscopic factors and angular momenta of the parent states by measuring the excitation function of the proton resonance elastic scattering around 0 degrees in the laboratory frame with around 3 MeV/nucleon $^{30}$Mg beam. The present study will reveal the shell evolution around $^{32}$Mg. In addition, the spectroscopic factor of the (7/2)$^{−}$ state which was not yet determined experimentally, may allow one to study the shape coexistence in this nucleus.

  4. Structural properties of methanol-water binary mixtures within the quantum cluster equilibrium model.

    Science.gov (United States)

    Matisz, G; Kelterer, A-M; Fabian, W M F; Kunsági-Máté, S

    2015-04-07

    Density functional theory (B3LYP-D3, M06-2X) has been used to calculate the structures, interaction energies and vibrational frequencies of a set of 93 methanol-water clusters of different type (cubic, ring, spiro, lasso, bicyclic), size and composition. These interaction energies have been used within the framework of the Quantum Cluster Equilibrium Theory (QCE) to calculate cluster populations as well as thermodynamic properties of binary methanol-water mixtures spanning the whole range from pure water to pure methanol. The necessary parameters amf and bxv of the QCE model were obtained by fitting to experimental isobars of MeOH-H2O mixtures with different MeOH content. The cubic and spiro motifs dominate the distribution of methanol-water clusters in the mixtures with a maximum of mixed clusters at x(MeOH) = 0.365. Reasonable agreement with experimental data as well as earlier molecular dynamics simulations was found for excess enthalpies H(E), entropies S(E) as well as Gibbs free energies of mixing G(E). In contrast, heat capacities Cp and C showed only poor agreement with experimental data.

  5. Non-equilibrium microscale thermomechanical modeling of bimetallic particulate fractal structures during ball milling fabrication

    Science.gov (United States)

    Aureli, Matteo; Doumanidis, Constantine C.; Gunduz, I. E.; Hussien, Aseel Gamal Suliman; Liao, Yiliang; Jaffar, Syed Murtaza; Rebholz, Claus; Doumanidis, Charalabos C.

    2017-07-01

    Nanostructured bimetallic reactive multilayers can be conveniently produced by ball milling of elemental powders. This research explores the non-equilibrium microscale conductive thermal transport in ball-milled particulate fractal structures during fabrication, arising from heat dissipation by bulk plastic deformation and surface friction. Upon impactor collisions, temperature increments are determined at interface joints and domain volumes using Green's functions, mirrored by source images with respect to warped ellipsoid domain boundaries. Heat source efficiency is calibrated via laboratory data to compensate for thermal expansion and impactor inelasticity, and the thermal analysis is coupled to a dynamic mechanics model of the particulate fracture. This thermomechanical model shows good agreement with the fractal dimensions of the observed microstructure from ball milling experiments. The model is intended to provide a comprehensive physical understanding of the fundamental process mechanism. In addition, the model could serve as a real-time thermal observer for closed-loop process control, as well as for interfacial diffusion and reaction analysis during ball milling.

  6. Hierarchical modeling and its numerical implementation for layered thin elastic structures

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Jin-Rae [Hongik University, Sejong (Korea, Republic of)

    2017-05-15

    Thin elastic structures such as beam- and plate-like structures and laminates are characterized by the small thickness, which lead to classical plate and laminate theories in which the displacement fields through the thickness are assumed linear or higher-order polynomials. These classical theories are either insufficient to represent the complex stress variation through the thickness or may encounter the accuracy-computational cost dilemma. In order to overcome the inherent problem of classical theories, the concept of hierarchical modeling has been emerged. In the hierarchical modeling, the hierarchical models with different model levels are selected and combined within a structure domain, in order to make the modeling error be distributed as uniformly as possible throughout the problem domain. The purpose of current study is to explore the potential of hierarchical modeling for the effective numerical analysis of layered structures such as laminated composite. For this goal, the hierarchical models are constructed and the hierarchical modeling is implemented by selectively adjusting the level of hierarchical models. As well, the major characteristics of hierarchical models are investigated through the numerical experiments.

  7. The device ``Klyost'' for clipping vessels and soft-elastic tubular structures

    Science.gov (United States)

    Ryklina, E. P.; Khmelevskaya, I. Yu.; Prokoshkin, S. D.; Ipatkin, R. V.

    2003-10-01

    A retrospect of earlier elaborated devices applying in clinical practice is presented. A newly invented device for clipping vessels and soft-elastic tubular structures is presented. Traditionally in surgical practice, to stop a blood flow, the surgeons use suturing of vessels (legate) with a silk thread. In laparoscopic surgery this process is accompanied with great difficulties. An alternative method of clipping vessels and structures is also used. The negative feature of this method is that the structure must be first mobilized. Up for to-day there is no device allowing to combine in one method both manipulations: suturing of tissue and laying a clip on a structure. The paper describes the new device, allowing to combine the oversaid manipulations and consequently to simplify the work of the surgeon and shorten the operation time. The device functioning is based on one-way and two-way shape memory effects. The device was applied in treating of 5 patients and manifested fine functional possibilities. The implanted clip can be easily evacuated without any patient trauma.

  8. Local atomic structure in equilibrium and supercooled liquid Zr[subscript 75.5]Pd[subscript 24.5

    Energy Technology Data Exchange (ETDEWEB)

    Mauro, N.A.; Fu, W.; Bendert, J.C.; Cheng, Y.Q.; Ma, E.; Kelton, K.F. (WU); (ORNL); (JHU)

    2012-09-06

    Atomic structures were obtained in equilibrium and supercooled eutectic Zr{sub 75.5}Pd{sub 24.5} liquids by in situ high-energy synchrotron diffraction measurements using the beamline electrostatic levitation (BESL) technique, which provides a high-vacuum, containerless, environment. Reverse Monte Carlo fits to the x-ray static structure factors, constrained using partial pair correlation functions obtained from ab initio molecular dynamics simulations, indicate the presence of medium-range order (MRO) in the form of a strong tendency for Pd-Pd (solute-solute) avoidance. This order persists over the entire temperature range studied, from 170 C above the equilibrium liquidus temperature to 263 C below it. Further, a quantitative analysis of the atomic structures obtained indicates a modest degree of icosahedral-like local order around Pd atoms, with the clusters showing an increased tendency for face-sharing to form more extended structures with decreasing temperature.

  9. Monitoring equilibrium changes in RNA structure by 'peroxidative' and 'oxidative' hydroxyl radical footprinting.

    Science.gov (United States)

    Bachu, Ravichandra; Padlan, Frances-Camille S; Rouhanifard, Sara; Brenowitz, Michael; Schlatterer, Jörg C

    2011-10-17

    RNA molecules play an essential role in biology. In addition to transmitting genetic information, RNA can fold into unique tertiary structures fulfilling a specific biologic role as regulator, binder or catalyst. Information about tertiary contact formation is essential to understand the function of RNA molecules. Hydroxyl radicals (•OH) are unique probes of the structure of nucleic acids due to their high reactivity and small size. When used as a footprinting probe, hydroxyl radicals map the solvent accessible surface of the phosphodiester backbone of DNA and RNA with as fine as single nucleotide resolution. Hydroxyl radical footprinting can be used to identify the nucleotides within an intermolecular contact surface, e.g. in DNA-protein and RNA-protein complexes. Equilibrium and kinetic transitions can be determined by conducting hydroxyl radical footprinting as a function of a solution variable or time, respectively. A key feature of footprinting is that limited exposure to the probe (e.g., 'single-hit kinetics') results in the uniform sampling of each nucleotide of the polymer. In this video article, we use the P4-P6 domain of the Tetrahymena ribozyme to illustrate RNA sample preparation and the determination of a Mg(II)-mediated folding isotherms. We describe the use of the well known hydroxyl radical footprinting protocol that requires H(2)O(2) (we call this the 'peroxidative' protocol) and a valuable, but not widely known, alternative that uses naturally dissolved O(2)(we call this the 'oxidative' protocol). An overview of the data reduction, transformation and analysis procedures is presented.

  10. High-speed broadband elastic actuator in water using induced-charge electro-osmosis with a skew structure

    Science.gov (United States)

    Sugioka, Hideyuki; Nakano, Naoki

    2018-01-01

    An artificial cilium using ac electro-osmosis (ACEO) is attractive because of its large potentiality for innovative microfluidic applications. However, the ACEO cilium has not been probed experimentally and has a shortcoming that the working frequency range is very narrow. Thus, we here propose an ACEO elastic actuator having a skew structure that broadens a working frequency range and experimentally demonstrate that the elastic actuator in water can be driven with a high-speed (˜10 Hz) and a wide frequency range (˜0.1 to ˜10 kHz). Moreover, we propose a simple self-consistent model that explains the broadband characteristic due to the skew structure with other characteristics. By comparing the theoretical results with the experimental results, we find that they agree fairly well. We believe that our ACEO elastic actuator will play an important role in microfluidics in the future.

  11. 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.

  12. Investigations of structural, elastic, electronic and thermodynamic properties of lutetium filled skutterudite LuFe4P12 under pressure effect: FP-LMTO method

    Directory of Open Access Journals (Sweden)

    Boudia Keltouma

    2015-12-01

    Full Text Available Structural, elastic, electronic and thermodynamic properties of ternary cubic filled skutterudite compound were calculated. We have computed the elastic modulus and its pressure dependence. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P (0 to 50 GPa and temperature T (0 to 3000 °C on the lattice constant, elastic parameters, bulk modulus B, heat capacity, thermal expansion coefficient α, internal energy U, entropy S, Debye temperature θD, Helmholtz free energy A, and Gibbs free energy G are investigated.

  13. First principles calculations of structural, elastic, electronic properties of Ir{sub 3}Zr with L1{sub 2} structure under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Na; Wang, Xueye, E-mail: wxueye@xtu.edu.cn; Wan, Yali

    2015-07-15

    The effects of pressure on the structural, elastic and electronic properties of Ir{sub 3}Zr are investigated by means of the first-principles calculations based on the density functional theory with generalized gradient approximation and local density approximation methods. The calculated lattice parameters and elastic modulus of Ir{sub 3}Zr at zero pressure are in good agreement with available experimental and theoretical results. The values of elastic constants (C{sub 11}, C{sub 12}, C{sub 44}), bulk modulus (B), shear modulus (G), Young modulus (E), Poisson's ratio (υ), anisotropy index (A) and Debye temperature (T{sub D}) present the linearly increasing dependences on the external pressure. Additionally, the B/G values exhibit an upward trend with increasing pressure, which means that higher pressure can improve its ductility. Ir{sub 3}Zr exhibits a brittle characteristic at zero pressure. When the pressure reaches 10 GPa, the Cauchy pressure and B/G value show ductile feature. In addition, the pressure-dependence behavior of density of states, Mulliken charge and bond length are analyzed. - Graphical abstract: Display Omitted - Highlights: • The elastic and electronic properties of Ir{sub 3}Zr under pressure are investigated. • The elastic constants, elastic moduli increase with the pressure increasing. • When the pressure reaches 10 GPa, Ir{sub 3}Zr changes from brittle to ductile. • Ir{sub 3}Zr remains as a stable structure and no structural transition under pressure.

  14. Comment on "Step dynamics and equilibrium structure of monoatomic steps on Si(001)-2x1" by J.R. Sanchez and C.M. Aldao

    NARCIS (Netherlands)

    Zandvliet, Henricus J.W.; Wulfhekel, W.; Wulfhekel, W.C.U.; Hendriksen, B.; Poelsema, Bene

    1997-01-01

    In contrast to a recent claim by Sánchez and Aldao [Phys. Rev. B 54, R11 058 (1996)] that the relaxation dynamics of attachment processes influences the equilibrium step structure we argue that the step structure in thermodynamic equilibrium is only governed by the configurational free energy

  15. Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

    Science.gov (United States)

    ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri

    2014-01-01

    Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...

  16. 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.

  17. High-temperature Elastic Structural Analysis on a Small-Scale PHE prototype

    Energy Technology Data Exchange (ETDEWEB)

    Song, Kee Nam; Hong, S. D. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Park, H. Y. [AD solution, Daejeon (Korea, Republic of)

    2012-05-15

    Hydrogen is considered a promising future energy solution because it is clean, abundant, and storable, and has high-energy density. One of the major challenges in establishing a hydrogen economy is how to produce massive quantities of hydrogen in a clean, safe, and economical way. Among the various hydrogen production methods, nuclear hydrogen production is garnering worldwide attention since it can produce hydrogen, a promising energy carrier, without an environmental burden. The PHE (Process Heat Exchanger) is a component that utilizes the nuclear heat from the nuclear reactor to provide hydrogen. A PHE is used in several processes such as nuclear steam reforming, nuclear methanol, nuclear steel, nuclear oil refinery, and nuclear steam. The PHE of the SO{sub 3} decomposer, which generates the process gas such as H{sub 2}O, O{sub 2}, SO{sub 2}, and SO{sub 3} at a very high temperature, is a key component in the nuclear hydrogen program in Korea. Recently, KAERI (Korea Atomic Energy Research Institute) established a small-scale gas loop for the performance test of VHTR components and manufactured a small-scale PHE prototype made of Hastelloy-X. A performance test on the PHE prototype is under way in the small-scale gas loop at KAERI. In this study, in an effort to evaluate the high-temperature structural integrity of the PHE prototype under the test condition of the gas loop, a high-temperature elastic structural analysis was performed

  18. A Precise Measurement of the Deuteron Elastic Structure Function A(Q2)

    Energy Technology Data Exchange (ETDEWEB)

    Honegger, Andrian [Univ. of Basel (Switzerland)

    1999-12-07

    During summer 1997 experiment 394-018 measured the deuteron tensor polarization in D(e,e'$vec\\{d}$) scattering in Hall C at Jefferson Laboratory. In a momentum transfer range between 0.66 and 1.8 (GeV=c)2, with slight changes in the experimental setup, the collaboration performed six precision measurements of the deuteron structure function A(Q2) in elastic D(e,e'd) scattering . Scattered electrons and recoil deuterons were detected in coincidence in the High Momentum Spectrometer and the recoil polarimeter POLDER, respectively. At every kinematics H(e,e') data were taken to study systematic effects of the measurement. These new precise measurements resolve discrepancies between older data sets and put significant constraints on existing models of the deuteron electromagnetic structure. This work was supported by the Swiss National Science Foundation, the French Centre National de la Recherche Scientifique and the Commissariat 'a l'Energie Atomique, the U.S. Department of Energy and the National Science Foundation and the K.C. Wong Foundation.

  19. Effect of curvature and thickness on elastic wave velocity in cornea-like structures by FEM and OCE

    Science.gov (United States)

    Han, Zhaolong; Li, Jiasong; Singh, Manmohan; Vantipalli, Srilatha; Aglyamov, Salavat R.; Wu, Chen; Liu, Chih-hao; Twa, Michael D.; Larin, Kirill V.

    2016-03-01

    Wave models, which have been utilized in the past to reconstruct corneal biomechanical properties based on the propagation of an elastic wave, were often developed assuming a thin-plate geometry. However, the curvature and thickness of the cornea are not considered when utilizing these models. In this work, optical coherence elastography (OCE) experiments were conducted on tissue-mimicking agar phantoms and contact lenses along with finite element (FE) modeling of four kinds of cornea-like structures to understand the effects of curvature and thickness on the group velocity of an elastic wave. As the radius of curvature increased from 19.1 to 47.7 mm, the group velocity of the elastic wave obtained by both FE and OCE from a spherical shell section model decreased from ~2.8 m/s to ~2.2 m/s. When the thickness of the agar phantom increased from 1.9 mm to 5.6 mm, the elastic wave velocity increased from ~3.0 m/s to ~4.1 m/s. Both the FE and OCE results show that the group velocity of the elastic wave decreased with radius of curvature but increased with thickness. Therefore, the curvature and thickness must be considered when developing accurate wave models for quantifying biomechanical properties of the cornea.

  20. Structural, elastic, electronic and thermal properties of the cubic perovskite-type BaSnO 3

    Science.gov (United States)

    Bouhemadou, A.; Haddadi, K.

    2010-04-01

    First-principles calculations are performed to investigate the structural, elastic, electronic and thermal properties of the cubic perovskite-type BaSnO 3. The ground-state properties are in agreement with experimental data. The independent elastic constants, C11, C12 and C44, are calculated from direct computation of stresses generated by small strains. A linear pressure dependence of the elastic stiffnesses is found. From the theoretical elastic constants, we have computed the elastic wave velocities along [100], [110] and [111] directions. The shear modulus, Young's modulus, Poisson's ratio, Lamé's coefficients, average sound velocity and Debye temperature are estimated in the framework of the Voigt-Reuss-Hill approximation for ideal polycrystalline BaSnO 3 aggregate. Using the sX-LDA for the exchange-correlation potential, the calculated indirect fundamental band gap value is in very good agreement with the measured one. The analysis of the site-projected l-decomposed density of states, charge transfer and charge density shows that the bonding is of ionic nature. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature effect on the lattice constant, bulk modulus, thermal expansion coefficient, heat capacity and Debye temperature is calculated.

  1. First principles study on structural, electronic, elastic and thermal properties of equiatomic CoTi and CoZr

    Science.gov (United States)

    Acharya, Nikita; Fatima, Bushra; Chouhan, Sunil Singh; Sanyal, Sankar P.

    2013-06-01

    We have investigated the structural, electronic, elastic and thermal properties of CoTi and CoZr using ab-initio full potential linearized plane wave method (FP-LAPW) method within generalized gradient approximation (GGA). The calculated the ground state and electronic properties such as lattice constant (a0), bulk modulus (B0), its pressure derivative (B0') and density of states at Fermi level N (EF) which are in good agreement with other experimental and theoretical results. The elastic constants (C11, C12 and C44) are also calculated for these compounds. Ductility has been analyzed by Pugh's rule (B/GH) ratio and Cauchy's pressure (C12-C44). To the best of our knowledge, the elastic and thermal properties of CoZr are calculated first time.

  2. The Structural Role of Elastic Fibers in the Cornea Investigated Using a Mouse Model for Marfan Syndrome.

    Science.gov (United States)

    White, Tomas L; Lewis, Philip; Hayes, Sally; Fergusson, James; Bell, James; Farinha, Luis; White, Nick S; Pereira, Lygia V; Meek, Keith M

    2017-04-01

    The presence of fibrillin-rich elastic fibers in the cornea has been overlooked in recent years. The aim of the current study was to elucidate their functional role using a mouse model for Marfan syndrome, defective in fibrillin-1, the major structural component of the microfibril bundles that constitute most of the elastic fibers. Mouse corneas were obtained from animals with a heterozygous fibrillin-1 mutation (Fbn1+/-) and compared to wild type controls. Corneal thickness and radius of curvature were calculated using optical coherence tomography microscopy. Elastic microfibril bundles were quantified and visualized in three-dimensions using serial block face scanning electron microscopy. Transmission electron microscopy was used to analyze stromal ultrastructure and proteoglycan distribution. Center-to-center average interfibrillar spacing was determined using x-ray scattering. Fbn1+/- corneas were significantly thinner than wild types and displayed a higher radius of curvature. In the Fbn1+/- corneas, elastic microfibril bundles were significantly reduced in density and disorganized compared to wild-type controls, in addition to containing a higher average center-to-center collagen interfibrillar spacing in the center of the cornea. No other differences were detected in stromal ultrastructure or proteoglycan distribution between the two groups. Proteoglycan side chains appeared to colocalize with the microfibril bundles. Elastic fibers have an important, multifunctional role in the cornea as highlighted by the differences observed between Fbn1+/- and wild type animals. We contend that the presence of normal quantities of structurally organized elastic fibers are required to maintain the correct geometry of the cornea, which is disrupted in Marfan syndrome.

  3. Thermodynamically Modeled Non-equilibrium Structure of Combustion Products and Decomposition of Hydrazine-based Liquid Propellants

    Directory of Open Access Journals (Sweden)

    A. A. Dorofeev

    2016-01-01

    Full Text Available The paper studies the emerging hallmarks and the characteristics of a two-parameter chemical non-equilibrium structure of the combustion products of liquid propellants as applied to the low-thrust liquid propellant engines (LT LPE operating in the aircraft control system. The study is based on hydrazine and nitrogen tetroxide products. The paper also analyses the catalytic and thermal decomposition of these substances in terms of inter-conditionality of the working process components in the combustion chamber and liquid pre-burner. The paper offers a technique to simulate these types of non-equilibrium as applied both to the a priori estimate and to the parametric optimization of LT LPE performance. It presents the possible equations of chemical dissociation reactions of hydrazine under various conditions, which determine a chemical disequilibrium of the process, and gives the examples to specify the source files for the software systems "Astra 4.rs" or "Terra".The technique is implemented and tested on the basis of the software systems "Astra4.rs" and "Terra" in calculating the structure and properties of the liquid propellant combustion products, which include hydrazine, combustion products, ammonia, and products of their catalytic thermal decomposition. The paper provides numerical values of the upper and lower concentration limits of the non-equilibrium of a generated propellant, which correspond to the equilibrium ratio of concentrations between ammonia and products of its decomposition, as well as meet the absence of ammonia pyrolysis. For possible conditions of the non-equilibrium work process the values of void specific impulse are calculated.

  4. First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)

    Energy Technology Data Exchange (ETDEWEB)

    Rached, H.; Rached, D.; Benalia, S. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Reshak, A.H., E-mail: maalidph@yahoo.co.uk [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Rabah, M. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), université de Mascara, Mascara 29000 (Algeria); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, Riyadh 11451 (Saudi Arabia)

    2013-12-16

    The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were investigated using the full-potential linear muffin-tin orbital (FP-LMTO) method, in the framework of the density functional theory (DFT) within the local density approximation (LDA) for the exchange correlation functional. The ground state quantities such as the lattice parameter, bulks modulus and its pressure derivatives for the six considered crystal structures, Rock-salt (B1), CsCl (B2), zinc-blend (B3), Wurtzite (B4), NiAs (B8{sub 1}) and the tungsten carbides (B{sub h}) are calculated. The elastic constants of TMNs and TMCs compounds in its different stable phases are determined by using the total energy variation with strain technique. The elastic modulus for polycrystalline materials, shear modulus (G), Young's modulus (E), and Poisson's ratio (ν) are calculated. The Debye temperature (θ{sub D}) and sound velocities (v{sub m}) were also derived from the obtained elastic modulus. The analysis of the hardness of the herein studied compounds classifies OsN – (B4 et B8{sub 1}), ReN – (B8{sub 1}), WN – (B8{sub 1}) and OsC – (B8{sub 1}) as superhard materials. Our results for the band structure and densities of states (DOS), show that TMNs and TMCs compounds in theirs energetically and mechanically stable phase has metallic characteristic with strong covalent nature Metal–Nonmetal elements. - Highlights: • Structural stabilities, elastic, electronic properties of 5d TMNs XN are investigated. • 5d TMCs XC with (X = Ir, Os, Re and Ta) were investigated. • The ground state properties for the six considered crystal structure are calculated. • The elastic constants of TMNs and TMCs in its different stable phases are determined. • The elastic modulus for polycrystalline materials, G, E, and ν are calculated.

  5. Thermodynamically Modeled Non-equilibrium Structure of Combustion Products and Decomposition of Hydrazine-based Liquid Propellants

    OpenAIRE

    A. A. Dorofeev; D. M. Yagodnikov

    2016-01-01

    The paper studies the emerging hallmarks and the characteristics of a two-parameter chemical non-equilibrium structure of the combustion products of liquid propellants as applied to the low-thrust liquid propellant engines (LT LPE) operating in the aircraft control system. The study is based on hydrazine and nitrogen tetroxide products. The paper also analyses the catalytic and thermal decomposition of these substances in terms of inter-conditionality of the working process components in the ...

  6. Structured Sparse Principal Components Analysis with the TV-Elastic Net Penalty.

    Science.gov (United States)

    de Pierrefeu, Amicie; Lofstedt, Tommy; Hadj-Selem, Fouad; Dubois, Mathieu; Jardri, Renaud; Fovet, Thomas; Ciuciu, Philippe; Frouin, Vincent; Duchesnay, Edouard

    2017-09-04

    Principal component analysis (PCA) is an exploratory tool widely used in data analysis to uncover dominant patterns of variability within a population. Despite its ability to represent a data set in a low-dimensional space, PCA's interpretability remains limited. Indeed, the components produced by PCA are often noisy or exhibit no visually meaningful patterns. Furthermore, the fact that the components are usually non-sparse may also impede interpretation, unless arbitrary thresholding is applied. However, in neuroimaging, it is essential to uncover clinically interpretable phenotypic markers that would account for the main variability in the brain images of a population. Recently, some alternatives to the standard PCA approach, such as Sparse PCA, have been proposed, their aim being to limit the density of the components. Nonetheless, sparsity alone does not entirely solve the interpretability problem in neuroimaging, since it may yield scattered and unstable components. We hypothesized that the incorporation of prior information regarding the structure of the data may lead to improved relevance and interpretability of brain patterns. We therefore present a simple extension of the popular PCA framework that adds structured sparsity penalties on the loading vectors in order to identify the few stable regions in the brain images that capture most of the variability. Such structured sparsity can be obtained by combining e.g., ℓ1 and total variation (TV) penalties, where the TV regularization encodes information on the underlying structure of the data. This paper presents the structured sparse PCA (denoted SPCATV) optimization framework and its resolution. We demonstrate SPCA-TV's effectiveness and versatility on three different data sets. It can be applied to any kind of structured data, such as e.g., N-dimensional array images or meshes of cortical surfaces. The gains of SPCA-TV over unstructured approaches (such as Sparse PCA and ElasticNet PCA) or structured

  7. Toward an equilibrium structure in lamellar diblock copolymer thin films using solvent vapor annealing

    DEFF Research Database (Denmark)

    Sepe, Alessandro; Zhang, Jianqi; Perlich, Jan

    2016-01-01

    Solvent vapor annealing (SVA) is frequently used to improve the ordering in diblock copolymer thin films. An important question is which SVA protocol should be chosen to ensure thermodynamic equilibrium. Here, we investigate two thin films from a low molar-mass, lamellae-forming polystyrene-block-p...

  8. Statistical thermodynamics of association colloids : the equilibrium structure of micelles, vesicles, and bilayer membranes

    NARCIS (Netherlands)

    Leermakers, F.A.M.

    1988-01-01

    The aim of the present study was to unravel the general equilibrium physical properties of lipid bilayer membranes. We consider four major questions:
    1. What determines the morphology of the association colloids (micelles, membranes, vesicles) in general?
    2. Do the

  9. Development of Scaffold-Free Elastic Cartilaginous Constructs with Structural Similarities to Auricular Cartilage

    Science.gov (United States)

    Giardini-Rosa, Renata; Joazeiro, Paulo P.; Thomas, Kathryn; Collavino, Kristina; Weber, Joanna

    2014-01-01

    External ear reconstruction with autologous cartilage still remains one of the most difficult problems in the fields of plastic and reconstructive surgery. As the absence of tissue vascularization limits the ability to stimulate new tissue growth, relatively few surgical approaches are currently available (alloplastic implants or sculpted autologous cartilage grafts) to repair or reconstruct the auricle (or pinna) as a result of traumatic loss or congenital absence (e.g., microtia). Alternatively, tissue engineering can offer the potential to grow autogenous cartilage suitable for implantation. While tissue-engineered auricle cartilage constructs can be created, a substantial number of cells are required to generate sufficient quantities of tissue for reconstruction. Similarly, as routine cell expansion can elicit negative effects on chondrocyte function, we have developed an approach to generate large-sized engineered auricle constructs (≥3 cm2) directly from a small population of donor cells (20,000–40,000 cells/construct). Using rabbit donor cells, the developed bioreactor-cultivated constructs adopted structural-like characteristics similar to native auricular cartilage, including the development of distinct cartilaginous and perichondrium-like regions. Both alterations in media composition and seeding density had profound effects on the formation of engineered elastic tissue constructs in terms of cellularity, extracellular matrix accumulation, and tissue structure. Higher seeding densities and media containing sodium bicarbonate produced tissue constructs that were closer to the native tissue in terms of structure and composition. Future studies will be aimed at improving the accumulation of specific tissue constituents and determining the clinical effectiveness of this approach using a reconstructive animal model. PMID:24124666

  10. Mixing times towards demographic equilibrium in insect populations with temperature variable age structures.

    Science.gov (United States)

    Damos, Petros

    2015-08-01

    In this study, we use entropy related mixing rate modules to measure the effects of temperature on insect population stability and demographic breakdown. The uncertainty in the age of the mother of a randomly chosen newborn, and how it is moved after a finite act of time steps, is modeled using a stochastic transformation of the Leslie matrix. Age classes are represented as a cycle graph and its transitions towards the stable age distribution are brought forth as an exact Markov chain. The dynamics of divergence, from a non equilibrium state towards equilibrium, are evaluated using the Kolmogorov-Sinai entropy. Moreover, Kullback-Leibler distance is applied as information-theoretic measure to estimate exact mixing times of age transitions probabilities towards equilibrium. Using empirically data, we show that on the initial conditions and simulated projection's trough time, that population entropy can effectively be applied to detect demographic variability towards equilibrium under different temperature conditions. Changes in entropy are correlated with the fluctuations of the insect population decay rates (i.e. demographic stability towards equilibrium). Moreover, shorter mixing times are directly linked to lower entropy rates and vice versa. This may be linked to the properties of the insect model system, which in contrast to warm blooded animals has the ability to greatly change its metabolic and demographic rates. Moreover, population entropy and the related distance measures that are applied, provide a means to measure these rates. The current results and model projections provide clear biological evidence why dynamic population entropy may be useful to measure population stability. Copyright © 2015 Elsevier Inc. All rights reserved.

  11. A new assessment of the elastic thickness (Te structure of the Indian shield, and its implications

    Directory of Open Access Journals (Sweden)

    Deshraj Trivedi

    2012-06-01

    Full Text Available The elastic thickness (Te of continents is a matter of much debate. Recent studies have shown that a number of factors control the continental Te, including age, heat flow, and lithospheric thickness. Here, we estimate the Te structure of the whole Indian shield using an improved isotropic fan wavelet land ocean deconvolution methodology, and we compare these results with the global published Te estimates in the Archean, Proterozoic and younger geological provinces. Our study reveals low (0-45 km/0-35 km, intermediate (45-70 km and high (70-100 km Te values in the Archean/Quaternary, the Proterozoic, and the Tertiary provinces, respectively, of the Indian shield. This is in contrast with global estimates of Te in similar geological provinces. In the absence of any correlation of Te with any controlling parameters, we propose that the mantle properties, rather than the tectonic history, are responsible for influences on the Te values within the Indian shield. The global positioning system horizontal velocity vectors yielded a locking depth of ca. 20 ±4 km, and the aseismic creep beyond correlates well with the high strength of ca. 70 km to 100 km in the central Himalayan foreland.

  12. Temperature-dependent structural and functional features of a hyperthermostable enzyme using elastic neutron scattering

    NARCIS (Netherlands)

    Koutsopoulos, S; van der Oost, J; Norde, W

    2005-01-01

    The dynamic behavior of an endoglucanase from the hyperthermophilic microorganism Pyrococcus furiosus was investigated using elastic neutron scattering. The temperature dependence of the atomic motions was correlated with conformational. and functional characteristics of the enzyme. The onset of

  13. Structural, elastic and electronic properties of new antiperovskite-type superconductor ZnNNi{sub 3} from first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Okoye, C.M.I., E-mail: okoyecmi@yahoo.co [Department of Physics and Astronomy, University of Nigeria, Nsukka (Nigeria)

    2010-03-15

    A theoretical study of the structural, elastic and electronic properties of a new antiperovskite-type nitrogen-based superconductor ZnN{sub y}Ni{sub 3}, y=1.012+-0.208 has been performed on the stiochiometric compound, ZnNNi{sub 3}, using the augmented plane waves plus local orbital (APW+lo) method within the framework of density functional theory. This is compared with the isostructural non-superconducting ZnCNi{sub 3}. The optimized structural parameters were determined using different exchange-correlation potentials. The calculated lattice constants are within the usual accuracy range of such calculations although the deviations of results obtained using the generalized gradient approximation proposed by Wu-Cohen(WC-GGA) are the least. The independent elastic constants (C{sub 11}, C{sub 12}and C{sub 44}) are evaluated and numerical estimates of elastic parameters of the polycrystalline compounds were obtained in the framework of the Voigt-Reuss-Hill approximations. These elastic parameters, some of which are found to be of comparable magnitude in both compounds, were used to examine their mechanical properties. We found that the materials are brittle and with fairly high elastic anisotropy. The electronic band structures, total, site and orbital decomposed densities of states (DOS) were obtained and analysed. Our electronic structure results show that in ZnNNi{sub 3}, states near the Fermi energy are dominated by Ni d and N p states. This is also the case for ZnCNi{sub 3}. The peak in the DOS due to Ni d{sub xz},d{sub yz} in ZnNNi{sub 3} is closest to the Fermi energy, and is about 0.21 eV away from the Fermi energy compared with an energy distance of 0.09 eV away of similar peak in ZnCNi{sub 3}, resulting in decreased value of Fermi level density of states in ZnNNi{sub 3}. We estimated the Debye temperature of both compounds from the calculated mean sound velocity. Our results show that the stoichiometric ZnNNi{sub 3} and ZnCNi{sub 3} are very much alike in

  14. Closed-form critical earthquake response of elastic-plastic structures on compliant ground under near-fault ground motions

    Directory of Open Access Journals (Sweden)

    Kotaro eKojima

    2016-01-01

    Full Text Available The double impulse is introduced as a substitute of the fling-step near-fault ground motion. A closed-form solution of the elastic-plastic response of a structure on compliant (flexible ground by the ‘critical double impulse’ is derived for the first time based on the solution for the corresponding structure with fixed base. As in the case of fixed-base model, only the free-vibration appears under such double impulse and the energy approach plays an important role in the derivation of the closed-form solution of a complicated elastic-plastic response on compliant ground. It is remarkable that no iteration is needed in the derivation of the critical elastic-plastic response. It is shown via the closed-form expression that, in the case of a smaller input level of double impulse to the structural strength, as the ground stiffness becomes larger, the maximum plastic deformation becomes larger. On the other hand, in the case of a larger input level of double impulse to the structural strength, as the ground stiffness becomes smaller, the maximum plastic deformation becomes larger. The criticality and validity of the proposed theory are investigated through the comparison with the response analysis to the corresponding one-cycle sinusoidal input as a representative of the fling-step near-fault ground motion. The applicability of the proposed theory to actual recorded pulse-type ground motions is also discussed.

  15. First-principles investigation of structural, elastic, lattice dynamical and thermodynamic properties of lithium sulfur under pressure

    Science.gov (United States)

    Saib, S.; Bouarissa, N.

    2017-10-01

    In this study we report on the influence of hydrostatic pressure on structural, elastic, lattice dynamical and thermal properties of Li2S in the anti-fluorite structure using ab initio pseudopotential approach based on the density functional perturbation theory. Our results are found to be in good agreement with those existing in the literature. The present phonon dispersion spectra, dielectric constants and Born effective charges may be seen as the first investigation for the material under load. The pressure dependence of all features of interest has been examined and discussed. Besides, the temperature dependence of the lattice parameter and bulk modulus is predicted. The generalized elastic stability criteria showed that the material of interest is mechanically unstable for pressures beyond 55 GPa.

  16. Structural, electronic and elastic properties of REIr{sub 2} (RE=La and Ce) Laves phase compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Fatima, Bushra; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-23

    REIr{sub 2} (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a{sub 0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of state at Fermi level N(E{sub F}) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.

  17. Tectonic inheritance of the Indian Shield: New insights from its elastic thickness structure

    Science.gov (United States)

    Ratheesh-Kumar, R. T.; Windley, B. F.; Sajeev, K.

    2014-03-01

    A new evaluation of the elastic thickness (Te) structure of the Indian Shield, derived from isotropic fan wavelet methodology, documents spatial variations of lithospheric deformation in different tectonic provinces correlated with episodic tectono-thermal events. The Te variations corroborated by shear velocity, crustal thickness, and seismogenic thickness reveal the heterogeneous rheology of the Indian lithosphere. The thinned, attenuated lithosphere beneath Peninsular India is considered to be the reason for its mechanically weak strength (Western Dharwar province and a NNE-trending band of low Te anomaly in the Southern Granulite Terrane are intriguing patterns. The average Te values (40-50 km) of the Central Indian Tectonic Zone, the Bastar Craton, and the northern Eastern Ghats Mobile Belt are suggestive of old, stable, Indian lithosphere, which was not affected by any major tectono-thermal events after cratonic stabilization. We propose that the anomalously high Te (60-85 km) and high S-wave velocity zone to the north of the Narmada-Son Lineament, mainly in NW Himalaya, and the northern Aravalli and Bundelkhand Cratons, suggest that Archean lithosphere characterized by a high velocity mantle keel supports the orogenic topographic loads in/near the Himalaya. The Te map clearly segments the volcanic provinces of the Indian Shield, where the signatures of the Reunion, Marion, and Kerguelen hotspots are indicated by significantly low Te patterns that correlate with plume- and rift-related thermal and mechanical rejuvenation, magmatic underplating, and crustal necking. The correlations between Te variations and the occurrence of seismicity over seismically active zones reveal different causal relationships, which led to the current seismogenic zonation of the Indian Shield.

  18. Acoustic formulation of elastic guided wave propagation and scattering in curved tubular structures.

    Science.gov (United States)

    Brath, Alex J; Simonetti, Francesco; Nagy, Peter B; Instanes, Geir

    2014-05-01

    Recently, the use of guided wave technology in conjunction with tomographic techniques has provided the possibility of obtaining point-by-point maps of corrosion or erosion depth over the entire volume of a pipeline section between two ring arrays of ultrasonic transducers. However, current research has focused on straight pipes and little work has been done on pipe bends and other curved tubular structures which are also the most susceptible to developing damage. Tomography of curved tubes is challenging because of the complexity and computational cost of the 3-D elastic model required to accurately describe guided wave propagation. Based on the definition of travel-time-preserving orthogonal parametric representations of curved tubes, this paper demonstrates that guided wave propagation and scattering can be approximated by an equivalent 2-D acoustic model which is inhomogeneous and elliptically anisotropic. Numerical methods to solve the full wave equation and predict ray paths and travel times are introduced and applied to the case of a bend. Particular emphasis is given to the shortest-path ray tracing method, which is applied to the 2-D model to compute ray paths and predict travel times of the fundamental flexural mode, A0, propagating across a curved pipe. Good agreement is found between predictions and experiments performed on a 220-mm-diameter (8-in-diameter) (D) pipe with 1.5D bend radius. The 2-D model also reveals the existence of an acoustic lensing effect which leads to a focusing phenomenon also confirmed by the experiments. The computational efficiency of the 2-D model makes it ideally suited for tomographic algorithms.

  19. Hybrid Structural Skin : Prototype of a gfrp elastic gridshell braced by a fiber-reinforced concrete envelope.

    OpenAIRE

    Cuvilliers, Pierre; Douthe, Cyril; Le Roy, Robert; du Peloux, Lionel

    2017-01-01

    International audience; The simulation and construction of elastic gridshells in composite materials is nowadays a technique that one can consider mastered. The bracing of the grid in its final form remains however a time consuming step with a lot of manual work. The lack of alternatives to membrane covering is also an important limitation to the development of such technology. The proposed paper tries to tackle both issues through a novel concept of a hybrid structural skin made of an elasti...

  20. Energy storage by passive elastic structures in the mantle of sepia officinalis.

    Science.gov (United States)

    Curtin, N A; Woledge, R C; Bone, Q

    2000-03-01

    The passive elastic properties of the mantle of the cuttlefish Sepia officinalis have been characterized in experiments on intact mantle and on pieces cut from the mantle. The mantle was found to be very compliant over a wide range of circumferential strains, corresponding to a change in mantle circumferential strain of 0.45. Beyond this range of strain, the mantle was much stiffer, in both the circumferential direction, 0.542+/-0.025 MPa (mean +/- s.e.m., N=51) and through the thickness of the mantle wall, 0.152+/-0.041 MPa (N=11). Almost 80 % of the work done on the tissue during compression in the circumferential direction was recovered during elastic recoil of the tissue; this elastic work could contribute to refilling the mantle after a jet. Our estimates of the work done during a cycle of jetting and refilling show that such elastic work is small (approximately 1 %) compared with the contractile work done by the circular muscle fibres. However, although the elastic work is almost negligible in the overall energy budget, it is probably sufficient to power refilling of the mantle.

  1. Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.

    Science.gov (United States)

    Puzzarini, Cristina; Barone, Vincenzo

    2011-04-21

    The equilibrium structure of uracil has been investigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level in conjunction with a triple-zeta basis set have been carried out. Extrapolation to the basis set limit, performed employing the second-order Møller-Plesset perturbation theory, and inclusion of core-correlation and diffuse-function corrections have also been considered. Based on the available rotational constants for various isotopic species together with corresponding computed vibrational corrections, the semi-experimental equilibrium structure of uracil has been determined for the first time. Theoretical and semi-experimental structures have been found in remarkably good agreement, thus pointing out the limitations of previous experimental determinations. Molecular and spectroscopic properties of uracil have then been studied by means of the composite computational approach introduced for the molecular structure evaluation. Among the results achieved, we mention the revision of the dipole moment. On the whole, it has been proved that the computational procedure presented is able to provide parameters with the proper accuracy to support experimental investigations of large molecules of biological interest.

  2. Elastic-plastic deformation of fiber composites with a tetragonal structure

    Energy Technology Data Exchange (ETDEWEB)

    Makarova, E.IU.; Svistkova, L.A. (Permskii Politekhnicheskii Institut, Perm (USSR))

    1991-02-01

    Results of numerical solutions are presented for elastic-plastic problems concerning arbitrary loading of unidirectional composites in the transverse plane. The nucleation and evolution of microplastic zones in the matrix and the effect of this process on the macroscopic characteristics of the composite are discussed. Attention is also given to the effect of the fiber shape on the elastic-plastic deformation of the matrix and to deformation paths realized in simple microdeformation processes. The discussion is illustrated by results obtained for a composite consisting of a VT1-0 titanium alloy matrix reinforced by Ti-Mo fibers.

  3. Effect of van der Waals interactions on the structural and elastic properties of black phosphorus

    DEFF Research Database (Denmark)

    Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.

    2012-01-01

    (GGA), and with several dispersion corrections to include van der Waals interactions. It is found that the dispersion corrections improve the lattice parameters over LDA and GGA in comparison with experimental results. The calculations reproduce well the experimental trends under pressure and show...... that van der Waals interactions are most important for the crystallographic b axis in the sense that they have the largest effect on the bonding between the phosphorus layers. The elastic constants are calculated and are found to be in good agreement with experimental values. The calculated C22 elastic...

  4. Structural and elastic properties of defect chalcopyrite HgGa{sub 2}S{sub 4} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Gomis, O., E-mail: osgohi@fis.upv.es [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Santamaría-Pérez, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); Departamento de Química Física I, Universidad Complutense de Madrid, MALTA Consolider Team, Avenida Complutense s/n, 28040 Madrid (Spain); Vilaplana, R.; Luna, R. [Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Sans, J.A.; Manjón, F.J. [Instituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València (Spain); Errandonea, D. [Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 València (Spain); and others

    2014-01-15

    Highlights: • Single crystals of HgGa{sub 2}S{sub 4} with defect-chalcopyrite (DC) structure were synthesized. • High-pressure X-ray diffraction in DC-HgGa{sub 2}S{sub 4} was performed. • Equation of state of DC-HgGa{sub 2}S{sub 4} determined (bulk modulus of 48.4 GPa). • Calculated elastic constants of DC-HgGa{sub 2}S{sub 4} reported at different pressures. • DC-HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa. -- Abstract: In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa{sub 2}S{sub 4}) at high pressures. This compound belongs to the family of AB{sub 2}X{sub 4} ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa{sub 2}S{sub 4} have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation–anion and vacancy-anion distances and compressibilities in HgGa{sub 2}S{sub 4} are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa{sub 2}S{sub 4} has been studied. Our calculations indicate that the low-pressure phase of HgGa{sub 2}S{sub 4} becomes mechanically unstable above 13.8 GPa.

  5. Structure of non-equilibrium seeded plasma excited with microwave; Micro ha reiki hiheiko seed plasma no kozo

    Energy Technology Data Exchange (ETDEWEB)

    Miyakawa, M.; Murakami, T.; Suekane, T.; Okuno, Y.; Kabashima, S. [Tokyo Institute of Technology, Tokyo (Japan)

    1996-10-20

    Structure of non-equilibrium cesium seeded argon plasma excited with microwave power is simulated numerically. The plasmas produced at suitable microwave powers are found to consist of three regimes, that is, the region limited by charged particle loss toward the wall, the full seed ionization and the diffusion limited regions. The fully ionized seed plasma is produced within the skin-depth determined by the electrical conductivity of the plasma, and the thickness of the fully ionized seed plasma depends on the seed fractions gas pressure and microwave power. 15 refs., 6 figs.

  6. First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

    Science.gov (United States)

    de Jong, Maarten; Olmsted, David L.; van de Walle, Axel; Asta, Mark

    2012-12-01

    Structural, energetic, and elastic properties of hexagonal-close-packed rhenium-based transition-metal alloys are computed by density-functional theory. The practical interest in these materials stems from the attractive combination of mechanical properties displayed by rhenium for structural applications requiring the combination of high melting temperature and low-temperature ductility. Single-crystal elastic constants, atomic volumes, axial c/a ratios, and dilute heats of solution for Re-X alloys are computed, considering all possible transition-metal solute species X. Calculated elastic constants are used to compute values of a commonly considered intrinsic-ductility parameter K/G, where K is the bulk modulus and G denotes the Voigt average of the shear modulus, as well as the anisotropies in the Young's modulus and shear modulus. The calculated properties show clear trends as a function of d-band filling, which can be rationalized through tight-binding theory. The results indicate that solutes to the left of rhenium in the periodic table show a tendency to increase the intrinsic ductility parameter, a trend that correlates with an increase of the c/a ratio towards the ideal value associated optimal close packing. The Young's modulus shows a trend towards increasing isotropy with alloying of solutes X to the left of Re, while the shear modulus shows the opposite trend but with an overall weaker dependence on solute additions.

  7. Exploring structural, electronic and thermo-elastic properties of metallic AMoO3 (A = Pb, Ba, Sr) molybdates

    Science.gov (United States)

    Tariq, Saad; Jamil, M. Imran; Sharif, Azeem; Ramay, Shahid Mahmood; Ahmad, Hasnain; ul Qamar, Noor; Tahir, Bashir

    2018-01-01

    The structural, electronic and thermodynamic properties of AMoO3 (A = Pb, Ba and Sr) molybdates have been investigated by deploying density functional theory. Computed elastic constants and corresponding properties is the first comparative report on AMoO3.The elastic properties match well with the available literature. Results have shown that the studied compounds exhibit stable anti-ferromagnetic, ductile cubic phase along with metallic attributes. Electron spin density contours and DOS were used to shed light on surface morphology of metal-oxide-metal type of mixed bonding. By analyzing enthalpy of formations for AMoO3, SrMoO3 has found to be the most stable than Pb and Ba molybdates. Our results are predictions for future experimentations to develop electronic devices based on studied compounds.

  8. Direct experimental determination of spiral spin structures via the dichroism extinction effect in resonant elastic soft x-ray scattering

    Science.gov (United States)

    Zhang, S. L.; van der Laan, G.; Hesjedal, T.

    2017-09-01

    Long-wavelength spin spiral structures are ubiquitous in a large variety of magnetic materials. The detailed magnetic structure can take many variations owing to their different physical origins. Therefore, the unambiguous structural determination is crucial for understanding these spin systems, though such a task is experimentally challenging. Here, we show that ordered spin spiral structures can be fully determined in a single measurement by dichroic resonant elastic x-ray scattering using circularly polarized light. It is found that at certain geometrical conditions, the circular dichroism of the diffraction vanishes completely, revealing a one-to-one correspondence with the spin structure. We demonstrate both theoretically and experimentally this experimental principle, which allows for unambiguous structure determination immediately from the measured signal, whereby no modeling-based data refinement is needed. This largely expands the capabilities of conventional magnetic characterization techniques.

  9. Numerical simulation of the solitary wave interacting with an elastic structure using MPS-FEM coupled method

    Science.gov (United States)

    Rao, Chengping; Zhang, Youlin; Wan, Decheng

    2017-12-01

    Fluid-Structure Interaction (FSI) caused by fluid impacting onto a flexible structure commonly occurs in naval architecture and ocean engineering. Research on the problem of wave-structure interaction is important to ensure the safety of offshore structures. This paper presents the Moving Particle Semi-implicit and Finite Element Coupled Method (MPS-FEM) to simulate FSI problems. The Moving Particle Semi-implicit (MPS) method is used to calculate the fluid domain, while the Finite Element Method (FEM) is used to address the structure domain. The scheme for the coupling of MPS and FEM is introduced first. Then, numerical validation and convergent study are performed to verify the accuracy of the solver for solitary wave generation and FSI problems. The interaction between the solitary wave and an elastic structure is investigated by using the MPS-FEM coupled method.

  10. Synthesis, electronic structure, elastic properties, and interfacial behavior of icosahedral boron-rich solids

    Energy Technology Data Exchange (ETDEWEB)

    Hunold, Oliver

    2017-08-01

    solids a dense B network, characterized by icosahedra-like bonding, provides the required electronic structure. Young's modulus values of amorphous T{sup '}{sub 0.75}Y{sub 0.75}B{sub 14} (a- T{sup '}{sub 0.75}Y{sub 0.75}B{sub 14}, T{sup '} = Sc, Ti, V, Y, Zr, Nb) reach up to 393 GPa for a-Nb{sub 0.75}Y{sub 0.75}B{sub 14}. To critically appraise these predicted data experimentally, a-TiYB{sub 14} and a-ZrYB{sub 14} thin films were synthesized. Chemical composition analysis revealed the presence of high oxygen impurities. The measured Young's modulus values for a-TiYB{sub 14} (301±8 GPa) and a-ZrYB{sub 14} (306±9 GPa) were more than 20% smaller than the predicted ones but still comparable to other hard coatings. These deviations can be rationalized based on theoretical data revealing that the presence of oxygen impurities disrupts the dense 8 network causing a concomitant decrease in molar density and Young's modulus. This in turn highlights the possible usage of amorphous transition metal borides, which can even be synthesized at room temperature, exhibiting stiffness values of up to 82% compared to TiB{sub 2}. Therefore, as a first step towards applications, the suitability of a-AlYB{sub 14} as a coating for polymer forming was investigated. The influence of surface oxidation on the interaction between CH{sub 4} and a-AlYB{sub 14} has been studied theoretically by using OFT and experimentally by ultra-high vacuum - atomic force microscopy. Theory and experiments show the same trend as interaction increases for the oxidized scenario. Oxygen chemisorption induces changes in surface bonding leading to the higher interaction for the latter case. The data serve as proof of concept for the here implemented research strategy for exploring polymer - hard coating interactions in varying atmospheres based on cerrelative experimental and theoretical methods. The results of this work contribute to the understanding of the electronic structure-elasticity

  11. HAWC2 and BeamDyn: Comparison Between Beam Structural Models for Aero-Servo-Elastic Frameworks

    DEFF Research Database (Denmark)

    Pavese, Christian; Wang, Qi; Kim, Taeseong

    2015-01-01

    the geometrically exact beam theory can better model effects such as very large deflections, rotations, and structural couplings, an approach based on a multi-body formulation assembled through linear elements is capable of computing accurate solutions for typical nonlinear beam theory benchmarking cases.......This work presents a comparison of two beam codes for aero-servo-elastic frameworks: a new structural model for the aeroelastic code HAWC2 and a new nonlinear beam model, BeamDyn, for the aeroelastic modularization framework FAST v8. The main goal is to establish the suitability of the two...

  12. First principles study on structural, electronic, elastic and mechanical properties of RuAl1-xGex alloys using special quasirandom structure

    Science.gov (United States)

    Fatima, Bushra; Acharya, Nikita; Chouhan, Sunil Singh; Sanyal, Sankar P.

    2013-06-01

    We developed the special quasirandom structure to study the structural, electronic, elastic and mechanical properties of RuAl1-xGex for different composition (x= 0.25, 0.50, 0.75 and 1) using Density Functional (FP-LAPW) method. The exchange and correlation potential is treated by the generalized gradient approximation. The values of elastic constant at ambient pressure are also reported. The ductility of these compounds has been analyzed using Pugh rule and Cauchy's pressure. From this study we found that RuAl is brittle while all its Ge doped alloys are ductile and RuAl0.25Ge0.75 is found to be the most ductile. The band structure of RuAl and its alloys are also reported.

  13. Structural, electronic, elastic and superconducting properties of noble metal nitrides MN{sub 2} (M = Ru, Rh, Pd)

    Energy Technology Data Exchange (ETDEWEB)

    Puvaneswari, S. [Department of Physics, E.M.G. Yadava Women' s College, Madurai, Tamilnadu 625 014 (India); Rajeswarapalanichamy, R., E-mail: rrpcaspd2003@gmail.com [Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai, Tamilnadu 625019 (India); Sudha Priyanga, G. [Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai, Tamilnadu 625019 (India)

    2015-02-01

    The structural stability, electronic structure, elastic and superconducting properties of noble metal nitrides MN{sub 2} (M = Ru, Rh, Pd) are investigated in tetragonal (P4/mbm), fluorite (Fm3m), orthorhombic (Pnnm), pyrite (Pa-3) and hexagonal (P6/mmm) phases using first principles calculations. The calculated lattice parameters are in good agreement with other theoretical results. Among the considered structures, RhN{sub 2} and PdN{sub 2} are found to be most stable in tetragonal structure, whereas RuN{sub 2} is stable in fluorite structure. A sequence of structural phase transition is predicted under high pressure in these metal nitrides. The electronic structure reveals that these nitrides are metallic. These metal nitrides are found to be covalent, ionic and metallic in the stable phase. The observations show that these metal nitrides are mechanically stable at ambient condition. The superconducting transition temperatures for RuN{sub 2}, RhN{sub 2} and PdN{sub 2} are found to be 1.65 K, 5.01 K and 8.7 K respectively. - Highlights: • Electronic, structural and elastic properties of RuN{sub 2}, RhN{sub 2} and PdN{sub 2} are studied. • A pressure induced structural phase transition is predicted. • Electronic structure reveals that these materials exhibit metallic behavior. • High bulk modulus indicates that RuN{sub 2}, RhN{sub 2} and PdN{sub 2} are superhard materials. • Superconducting temperature values are reported.

  14. Numerical Estimation of the Elastic Properties of Thin-Walled Structures Manufactured from Short-Fiber-Reinforced Thermoplastics

    Science.gov (United States)

    Altenbach, H.; Naumenko, K.; L'vov, G. I.; Pilipenko, S. N.

    2003-05-01

    A model which allows us to estimate the elastic properties of thin-walled structures manufactured by injection molding is presented. The starting step is the numerical prediction of the microstructure of a short-fiber-reinforced composite developed during the filling stage of the manufacturing process. For this purpose, the Moldflow Plastic Insight® commercial program is used. As a result of simulating the filling process, a second-rank orientation tensor characterizing the microstructure of the material is obtained. The elastic properties of the prepared material locally depend on the orientational distribution of fibers. The constitutive equation is formulated by means of orientational averaging for a given orientation tensor. The tensor of elastic material properties is computed and translated into the format for a stress-strain analysis based on the ANSYSÒ finite-element code. The numerical procedure and the convergence of results are discussed for a thin strip, a rectangular plate, and a shell of revolution. The influence of manufacturing conditions on the stress-strain state of statically loaded thin-walled elements is illustrated.

  15. Effect of water content on the structural reorganization and elastic properties of biopolymer films: a comparative study.

    Science.gov (United States)

    Yakimets, Iryna; Paes, Sabrina S; Wellner, Nikolaus; Smith, Andrew C; Wilson, Reginald H; Mitchell, John R

    2007-05-01

    In this work, the effect of water uptake on the structural reorganization and elastic properties of three types of biopolymer films was studied. The water-biopolymer interaction for hydroxypropyl cellulose (HPC), gelatin, and cassava starch films prepared from aqueous solutions was studied and compared using Fourier-transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), X-ray diffraction, dynamic vapor sorption (DVS), and dynamic mechanical thermal analysis with humidity generator and controller (DMTA) techniques. The FTIR spectral variations due to the water sorption were generalized into two-dimensional (2D) correlation graphs for each biopolymer, and the effect of water on the molecular conformation was compared. The water sorption isotherms were fitted with Guggenheim-Anderson-De Boer (GAB) and D'Arcy and Watt models. The water content in the mono- and multilayers predicted by both models for each biopolymer was discussed and compared. The correlation of the fitted data obtained from the sorption isotherms to the DMTA data allowed us to conclude that the elastic properties of the HPC films depended on the total water content in contrast to the elastic properties of the gelatin and cassava starch films, which decrease only with the appearance of multilayer water.

  16. New Variational Techniques for Acoustic Radiation and Scattering From Elastic Shell Structures

    Science.gov (United States)

    1993-12-20

    ELASTIC WHELL STUCTURES PRINCIPAL INVESTIGATOR: JURRY H. GINSBKRG SCHOOL OF MECHAMICAL INGINEZRING GEORGIA INSTITUTE OF TECHNOLOGY DTIC IS ELECTE JAN...cylinder, and a spheroid undergoing rigid body motion in the axial and beamwise direction, as well as a rotational oscillation about the centroid. The...computational view- point. Bessel and sinusoidal basis functions were shown to agree well with the analytical solution derived by Alper and Magrab, as were

  17. HAWC2 and BeamDyn: Comparison Between Beam Structural Models for Aero-Servo-Elastic Frameworks: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Pavese, Christian; Kim, Taeseong; Wang, Qi; Jonkman, Jason; Sprague, Michael A.

    2016-08-01

    This work presents a comparison of two beam codes for aero-servo-elastic frameworks: a new structural model for the aeroelastic code HAWC2 and a new nonlinear beam model, BeamDyn, for the aeroelastic modularization framework FAST v8. The main goal is to establish the suitability of the two approaches to model the structural behaviour of modern wind turbine blades in operation. Through a series of benchmarking structural cases of increasing complexity, the capability of the two codes to simulate highly nonlinear effects is investigated and analyzed. Results show that even though the geometrically exact beam theory can better model effects such as very large deflections, rotations, and structural couplings, an approach based on a multi-body formulation assembled through linear elements is capable of computing accurate solutions for typical nonlinear beam theory benchmarking cases.

  18. Characterization of Low-Symmetry Structures from Phase Equilibrium of Fe-Al System-Microstructures and Mechanical Properties.

    Science.gov (United States)

    Matysik, Piotr; Jóźwiak, Stanisław; Czujko, Tomasz

    2015-03-04

    Fe-Al intermetallic alloys with aluminum content over 60 at% are in the area of the phase equilibrium diagram that is considerably less investigated in comparison to the high-symmetry Fe₃Al and FeAl phases. Ambiguous crystallographic information and incoherent data referring to the phase equilibrium diagrams placed in a high-aluminum range have caused confusions and misinformation. Nowadays unequivocal material properties description of FeAl₂, Fe₂Al₅ and FeAl₃ intermetallic alloys is still incomplete. In this paper, the influence of aluminum content and processing parameters on phase composition is presented. The occurrence of low-symmetry FeAl₂, Fe₂Al₅ and FeAl₃ structures determined by chemical composition and phase transformations was defined by scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) examinations. These results served to verify diffraction investigations (XRD) and to explain the mechanical properties of cast materials such as: hardness, Young's modulus and fracture toughness evaluated using the nano-indentation technique.

  19. Energy source substitution by wood fuel - structure, sensitivity and elasticity of energy production costs, priority of influencing factors

    Energy Technology Data Exchange (ETDEWEB)

    Patzak, W.

    1985-06-01

    This is a further contribution to the discussion of energy source substitution. The limiting conditions of an industrial plant, whose relationships had been generally discussed earlier, are now being quantified. The structure of energy production costs and their sensitivity to cost factor variation are investigated and graphically presented. The order of precedence for the influencing factors is established with the aid of elasticity or reactivity of energy costs; their significance for the total energy costs is shown. This leads to suggestions for effective cost reductions.

  20. Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga

    Directory of Open Access Journals (Sweden)

    D. F. Shao

    2013-01-01

    Full Text Available We theoretically investigated antiperovskite chromium-based carbides ACCr3 through the first-principles calculation based on density functional theory (DFT. The structure optimization shows that the lattice parameter of ACCr3 is basically proportional to the radius of A-site elements. The calculated formation energies show that AlCCr3 and GaCCr3 can be synthesized at ambient pressure and are stable with nonmagnetic ground states. Based on the calculation of elastic constants, some elastic, mechanical, and thermal parameters are derived and discussed. AlCCr3 and GaCCr3 show ductile natures and may have similar thermal properties. From the analysis of the electronic structures, it was found that there are electron and hole bands that cross the Fermi level for AlCCr3 and GaCCr3, indicating multiple-band natures. The Fermi level locates at the vicinity of the density of states (DOSs peak, which leads to a large DOS at Fermi level dominated by Cr-3d electrons. The band structures of AlCCr3 and GaCCr3 are very similar to those of the superconducting antiperovskite MgCNi3. The similarity may make AlCCr3 and GaCCr3 behave superconductively, which needs to be further investigated in theoretical and experimental studies.

  1. A unified mathematical framework and an adaptive numerical method for fluid-structure interaction with rigid, deforming, and elastic bodies

    Science.gov (United States)

    Bhalla, Amneet Pal Singh; Bale, Rahul; Griffith, Boyce E.; Patankar, Neelesh A.

    2013-10-01

    Many problems of interest in biological fluid mechanics involve interactions between fluids and solids that require the coupled solution of momentum equations for both the fluid and the solid. In this work, we develop a mathematical framework and an adaptive numerical method for such fluid-structure interaction (FSI) problems in which the structure may be rigid, deforming, or elastic. We employ an immersed boundary (IB) formulation of the problem that permits us to avoid body conforming discretizations and to use fast Cartesian grid solvers. Rigidity and deformational kinematic constraints are imposed using a formulation based on distributed Lagrange multipliers, and a conventional IB method is used to describe the elasticity of the immersed body. We use Cartesian grid adaptive mesh refinement (AMR) to discretize the equations of motion and thereby obtain a solution methodology that efficiently captures thin boundary layers at fluid-solid interfaces as well as flow structures shed from such interfaces. This adaptive methodology is validated for several benchmark problems in two and three spatial dimensions. In addition, we use this scheme to simulate free swimming, including the maneuvering of a two-dimensional model eel and a three-dimensional model of the weakly electric black ghost knifefish.

  2. Calculation of Elastic Bond Constants in Atomistic Strain Analysis

    Science.gov (United States)

    Chen, Haiyuan; Wang, Juanjuan; Ashalley, Eric; Li, Handong; Niu, Xiaobin

    2015-10-01

    Strain analysis has significance both for tailoring material properties and designing nanoscale devices. In particular, strain plays a vital role in engineering the growth thermodynamics and kinetics and is applicable for designing optoelectronic devices. In this paper, we present a methodology for establishing the relationship between elastic bond constants and measurable parameters, i.e., Poisson's ratio ν and systematic elastic constant K. At the atomistic level, this approach is within the framework of linear elastic theory and encompasses the neighbor interactions when an atom is introduced to stress. Departing from the force equilibrium equations, the relationships between ν, K, and spring constants are successfully established. Both the two-dimensional (2D) square lattice and common three-dimensional (3D) structures are taken into account in the procedure for facilitating, bridging the gap between structural complexity and numerical experiments. A new direction for understanding the physical phenomena in strain engineering is established.

  3. Analysis of the effect of the fluid-structure interface on elastic wave velocity in cornea-like structures by OCE and FEM

    Science.gov (United States)

    Han, Zhaolong; Li, Jiasong; Singh, Manmohan; Vantipalli, Srilatha; Aglyamov, Salavat R.; Wu, Chen; Liu, Chih-hao; Raghunathan, Raksha; Twa, Michael D.; Larin, Kirill V.

    2016-03-01

    Air-pulse optical coherence elastography (OCE) is a promising technique for quantifying biomechanical properties of the cornea. This technique typically involves imaging and analysis of the propagation of the air-pulse induced elastic waves to reconstruct corneal biomechanical properties using an analytical model. However, the effect of the fluid-structure interface (FSI) at the corneal posterior surface on the elastic wave velocity is not accounted for in many models. In this study, we examined the effect of the FSI with OCE experiments on contact lenses with and without fluid in the posterior gap. Finite element models (FEM), also with and without the FSI, were constructed to simulate the elastic wave propagation based on the OCE measurements. The FEM and OCE results were in good agreement demonstrating the feasibility of the method. To further investigate the effect of the FSI, OCE experiments and subsequent FEM simulations were conducted on in situ rabbit corneas before and after rose bengal/green light corneal collagen cross-linking (RGX). Both the OCE experiments and the FE simulations demonstrated that the FSI significantly reduced the group velocity of the elastic wave, and thus, should be considered when determining corneal biomechanical properties from an appropriate mechanical model. By matching the FEM-calculated velocity to the OCE-measured velocity, the corneal elasticity was quantified. The Young’s modulus of the rabbit cornea before RGX was E  =  65  ±  10 kPa at a controlled intraocular pressure (IOP) of 15 mmHg. After RGX, the Young’s modulus increased to E  =  102  ±  7 kPa at the same IOP.

  4. Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

    Science.gov (United States)

    Erum, Nazia; Azhar Iqbal, Muhammad

    2017-12-01

    The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0–25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran–Blaha modified Becke–Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0–25 GPa and 0–600 K. All the calculated optical properties such as the complex dielectric function ε(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

  5. equilibrium approach in thederivation of differential equations

    African Journals Online (AJOL)

    user

    In this paper, the differential equations of Mindlin plates are derived from basic principles by simultaneous satisfaction of the differential equations of equilibrium, the stress-strain laws and the strain-displacement relations for isotropic, homogenous linear elastic materials. Equilibrium method was adopted in the derivation.

  6. Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules.

    Science.gov (United States)

    Piccardo, Matteo; Penocchio, Emanuele; Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo

    2015-03-12

    This work aims at extending the semi-experimental (SE) approach for deriving accurate equilibrium structures to large molecular systems of organic and biological interest. SE equilibrium structures are derived by a least-squares fit of the structural parameters to the experimental ground-state rotational constants of several isotopic species corrected by vibrational contributions computed by quantum mechanical (QM) methods. A systematic benchmark study on 21 small molecules (CCse set) is carried out to evaluate the performance of hybrid density functionals (in particular B3LYP) in the derivation of vibrational corrections to rotational constants. The resulting SE equilibrium structures show a very good agreement with the corresponding geometries obtained employing post-Hartree-Fock vibrational corrections. The use of B3LYP in conjunction with the double-ζ SNSD basis set strongly reduces the computational costs, thus allowing for the evaluation of accurate SE equilibrium structures for medium-sized molecular systems. On these grounds, an additional set of 26 SE equilibrium structures including the most common organic moieties has been set up by collecting the most accurate geometries available in the literature together with new determinations from the present work. The overall set of 47 SE equilibrium structures determined using B3LYP/SNSD vibrational corrections (B3se set) provides a high quality benchmark for validating the structural predictions of other experimental and/or computational approaches. Finally, we present a new strategy (referred to as the template approach) to deal with the cases for which it is not possible to fit all geometrical parameters due to the lack of experimental data.

  7. Probabilistic Equilibrium Sampling of Protein Structures from SAXS Data and a Coarse Grained Debye Formula

    DEFF Research Database (Denmark)

    Andreetta, Christian

    of protein structures all fitting the experimental data. For the first time, we describe in full atomic detail a set of different conformations attainable by flexible polypeptides in solution. This method is not limited by assumptions in shape or size of the samples. It allows therefore to investigate......The present work describes the design and the implementation of a protocol for arbitrary precision computation of Small Angle X-ray Scattering (SAXS) profiles, and its inclusion in a probabilistic framework for protein structure determination. This protocol identifies a set of maximum...

  8. An ab initio prediction study of the electronic structure and elastic properties of V3GeC2

    Directory of Open Access Journals (Sweden)

    Guobing Ying

    2017-06-01

    Full Text Available The electronic structure and elastic properties of the ternary layered carbide V3GeC2 were investigated by the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. It is found that the computed P63/mmc lattice constants and internal coordinates are a = 2.9636 Å, c = 17.2256 Å and zV2 = 0.1325, zC = 0.5712, respectively. The predictable cohesive energy of V3GeC2 reflects that it could be a stable Mn+1AXn phase like Ti3GeC2 and V2GeC, while the band structure shows that the V3GeC2 has anisotropic electrical conductivity, with a high density of states at the Fermi energy. The V3GeC2 exhibits potential anisotropic elastic properties, as well as self-lubricating and ductile behaviour, related to the V–Ge bonds being relatively weaker than the V–C bonds.

  9. First-principles prediction of structural, elastic, electronic and thermodynamic properties of the cubic SrUO{sub 3}-Perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Sahli, B. [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Bouafia, H., E-mail: hamza.tssm@gmail.com [Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret, 14000 (Algeria); Abidri, B.; Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria); Hiadsi, S.; Akriche, A. [Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, département de Génie Physique, BP1505 El m’naouar, Oran (Algeria); Benkhettou, N.; Rached, D. [Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000 (Algeria)

    2015-06-25

    Highlights: • The ground state properties of SrUO{sub 3}-Perovskite were investigated. • Elastic constants and their related parameters were calculated. • Electronic properties are treated using GGA-PBEsol + U approach. - Abstract: In this paper, we investigate bulk properties of the cubic SrUO{sub 3}-Perovskite in their nonmagnetic (NM), antiferromagnetic (AFM) and ferromagnetic (FM) states using all-electron self consistent Full Potential Augmented Plane Waves plus local orbital (FP-(L)APW + lo) method within PBEsol Generalized Gradiant density approximations. Our calculation allowed us to predict that the more stable magnetic state of the cubic SrUO{sub 3}-Perovskite is that of the ferromagnetic (FM). This work is the first prediction of elastic constants and their related parameters (Young modulus, shear modulus, Poisson ratio, Zener anisotropy and the Debye temperature) for this cubic compound using Mehl method. We have employed the GGA(PBEsol) and GGA(PBEsol) + U to investigate the electronic band structure, density of states and electronic charge density of SrUO{sub 3}-Perovskite. The electronic band structure calculations revealed that SrUO{sub 3} exhibits metallic behavior. On the other hand the charge density plots for [1 1 0] direction indicates a strong ionic character along the Sr–O bond while the U–O bond has strong covalent character. Finally, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model to complete the fundamental characterization of cubic SrUO{sub 3}-Perovskite.

  10. Inversion of body-wave waveform data for elastic and anelastic transition-zone structure in and around Japan

    Science.gov (United States)

    Fuji, N.; Kawai, K.; Geller, R. J.

    2007-12-01

    Inversion of body-wave waveform data for elastic and anelastic transition-zone structure in and around Japan Nobuaki Fuji, Kenji Kawai and Robert J. Geller We have developed new methods to invert seismic waveform data for localized seismic structure. We use these methods to invert for the fine structure of the mantle transition zone in and around Japan using broadband data from regional arrays. Our methods use tools we have developed for performing 'static corrections' for the complex crustal structure in and around Japan. We conduct static correction by making a time shift which gives the best correlation coefficient for the first arrival S phase. We also have used other methods for time shifting such as onset pick time shift, but we found that the results of the inversion do not greatly differ. In order to stabilize the inversion we use automated data selection criteria, which limit the amplitude ratio of the synthetic seismogram to the observed seismogram to be between 0.3 and 3.0, and require a value above 0.5 for the correlation coefficient. The amplitude ratios (synthetic/observed) are systematically large for the initial (PREM) anelasticity model, so we invert simultaneously for both Q and elastic structure. We invert the transverse components of long-period (20-200 s) body-wave data from the NIED F-net array. The target regions lie beneath Hokkaido and the Philippines Sea at depths between 200 km and 700 km. The dataset used in this study consists mainly of triplication S phases that sample the mantle transition zone. It is difficult to analyze such data using previous methods, but our methods can handle such data. Models from studies of this type should contribute to improving our knowledge of the thermal state and proportion of water present in the upper mantle.

  11. Structural, elastic, electronic, bonding, and optical properties of BeAZ{sub 2} (A = Si, Ge, Sn; Z = P, As) chalcopyrites

    Energy Technology Data Exchange (ETDEWEB)

    Fahad, Shah [Department of Physics, Hazara University Mansehra, KPK, Mansehra (Pakistan); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Ouahrani, T. [Laboratoire de Physique Théorique, B.P. 230, Université de Tlemcen, Tlemcen 13000 (Algeria); Ecole Préparatoire en Sciences et Techniques, BP 165 R.P., 13000 Tlemcen (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Yousaf, Masood [Center for Multidimensional Carbon Materials, Institute for Basic Science, Department of Physics, Ulsan National Institute of Science and Technology, Ulsan 689-798 (Korea, Republic of); Omran, S.Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Mohammad, Saleh [Department of Physics, Hazara University Mansehra, KPK, Mansehra (Pakistan)

    2015-10-15

    A first principles density functional theory (DFT) technique is used to study the structural, chemical bonding, electronic and optical properties of BeAZ{sub 2} (A = Si, Ge, Sn; Z = P, As) chalcopyrite materials. The calculated parameters are in good agreement with the available experimental results. The lattice constants and the equilibrium volume increased as we moved from Si to Ge to Sn, whereas the c/a and internal parameters u decreased by shifting the cation from P to As. These compounds are elastically stable. An investigation of the band gap using the WC-GGA, EV-GGA, PBE-GGA and mBJ-metaGGA potentials suggested that BeSiP{sub 2} and BeSiAs{sub 2} are direct band gap compounds, whereas BeGeP{sub 2,} BeGeAs{sub 2,} BeSnP{sub 2,} BeSnAs{sub 2} are indirect band gap compounds. The energy band gaps decreased by changing B from Si to Sn and increased by changing the anion C from P to As. The bonding among the cations and anions is primarily ionic. In the optical properties, the real and imaginary parts of the dielectric functions, reflectivity and optical conductivity have been studied over a wide energy range. - Highlights: • The compounds are studied by FP-LAPW method within mBJ approximation. • All of the studied materials show isotropic behaviour. • All the compounds show direct band gap nature. • Bonding nature is mostly covalent among the studied compounds. • High absorption peaks and reflectivity ensures there utility in optoelectronic devices.

  12. Efficient simulation of elastic guided waves interacting with notches, adhesive joints, delaminations and inclined edges in plate structures.

    Science.gov (United States)

    Gravenkamp, Hauke

    2018-01-01

    This paper presents an approach to model transmission and reflection phenomena of elastic guided waves in plates. The formulation is applied to plate structures containing notches, inclined edges, delaminations or (adhesive) joints. For these cases, only the thickness direction of the structure needs to be discretized at several locations, while the direction of propagation is described analytically. Consequently, the number of degrees of freedom is very small. Semi-infinite domains can be modeled, in which case the radiation condition is fulfilled exactly. Traction boundary conditions are introduced on the plate surface without requiring a mesh along the surface. Results are validated against conventional finite element implementations, showing the accuracy of the proposed approach and a reduction of the computational costs by typically 2-3 orders of magnitude. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. FP-LAPW study of structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic

    Energy Technology Data Exchange (ETDEWEB)

    Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2016-05-06

    The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B{sub 2}-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a{sub 0}), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. The density of states are derived which show the metallic character of present compound. Our results for C{sub 11}, C{sub 12} and C{sub 44} agree well with previous theoretical data. Using Pugh’s criteria (B/G{sub H} < 1.75), brittle character of AlFe is satisfied. In addition shear modulus (G{sub H}), Young’s modulus (E), sound wave velocities and Debye temperature (θ{sub D}) have also been estimated.

  14. 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.

  15. Analysis of microscopic degradation and nonlinear elastic wave in nuclear structural materials

    Energy Technology Data Exchange (ETDEWEB)

    Jhang, Kyung Young; Lee, Tae Hun; Choi, Ik Hwang; Baek, Seung Hyun [Hanyang University, Seoul (Korea, Republic of)

    2010-02-15

    - Semi-automatic system configuration evaluating nonlinear characteristics of elastic wave by measuring the magnitude of higher harmonics generated after transmission of narrow band tone burst wave - Maximizing the stability of repeat measurement by finding condition of optimum pressure and induced voltage able to minimize additional nonlinearity caused by unstable contact between transducer and specimen - Establishing solution and investigation of minimizing nonlinearity depending on the system - System improvement of ultrasonic transmission and receiving - Configuration of nonlinear parameters with fatigue damage (rotary bending fatigue of SUS316L) - Configuration of nonlinear parameters with fatigue damage (tension fatigue of plate type specimen) - Experiment of nonlinear parameter with respect to microscopic degradation (grain size and precipitate volume) through various heat treatment of SA508 Gr. 3

  16. Quark structure of the nucleon and angular asymmetry of proton-neutron hard elastic scattering.

    Science.gov (United States)

    Granados, Carlos G; Sargsian, Misak M

    2009-11-20

    We investigate an asymmetry in the angular distribution of hard elastic proton-neutron scattering with respect to the 90 degrees center of mass scattering angle and demonstrate that it's magnitude is related to the helicity-isospin symmetry of the quark wave function of the nucleon. Our estimate of the asymmetry within the quark-interchange model of hard scattering demonstrates that the quark wave function of a nucleon based on the exact SU(6) symmetry predicts an angular asymmetry opposite to that of experimental observations. We found that the quark wave function based on the diquark picture of the nucleon produces a correct asymmetry. Comparison with the data allowed us to show that the vector diquarks contribute around 10% in the nucleon wave function and they are in negative phase relative to the scalar diquarks. These observations are essential in constraining QCD models of a nucleon.

  17. Effect of substituents and structural modification on conformational equilibrium in bis-quinolizidine system

    Science.gov (United States)

    Wysocka, Waleria; Brukwicki, Tadeusz; Włodarczak, Jacek

    2012-06-01

    On the basis of literature interpretation of 13C NMR and 1H NMR spectra of bis-quinolizidine alkaloids, the values of free enthalpy ΔG of conformational equilibria of those compounds were calculated. The results were analysed together with the X-ray and DFT data to discuss the effects of different substituents attached to the sparteine system in various positions as well as the effects of structural modifications on conformational equilibria. The measure of the effect was expressed by ΔΔG value, defined as the difference in ΔG of the compound under consideration and its parent compound without a given substituent.

  18. Influence of bismuth on structural, elastic and spectroscopic properties of Nd{sup 3+} doped Zinc–Boro-Bismuthate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Gaurav; Sontakke, Atul D.; Karmakar, P.; Biswas, K.; Balaji, S.; Saha, R.; Sen, R.; Annapurna, K., E-mail: annapurnak@cgcri.res.in

    2014-05-01

    The present investigation reports, influence of bismuth addition on structural, elastic and spectral properties of [(99.5−x) {4ZnO−3B_2O_3}−0.5Nd{sub 2}O{sub 3}−x Bi{sub 2}O{sub 3} where x=0, 5, 10, 20, 30, 40, 50 and 60] glasses. The measured FTIR reflectance spectra facilitated a thorough insight of methodical modifications that are arising in the glass structure from borate (build by BO{sub 3} and BO{sub 4} units) to bismuthate (BiO{sub 3} and BiO{sub 6} units) network due to the increase of bismuth content ensuing with a steady decrease in host phonon energy (ν{sub ph}). The elastic properties estimated from measured longitudinal and shear ultrasonic velocities (U{sub L} and U{sub s}) demonstrated the reduction in network rigidity of glasses on Bi{sub 2}O{sub 3} inclusion. The three phenomenological Judd–Ofelt intensity parameters (Ω{sub 2,4,6}) were obtained from recorded absorption spectra of Nd{sup 3+} ions in these glasses and have been used to predict radiative properties as a function of variation in bismuth content. The reduced host phonon energy and high optical basicity effect due to Bi{sub 2}O{sub 3} incorporation remarkably improved the Nd{sup 3+} luminescence properties such as emission intensity, quantum yield and emission cross-section. The quantum yield showed a strong increase from mere 16% in Zinc–Borate glass to almost 73% in 60 mol% Bi{sub 2}O{sub 3} containing glass. Similarly, the emission cross-section for Nd{sup 3+4}F{sub 3/2}→{sup 4}I{sub 11/2} laser transition raised from 2.43×10{sup −20} cm{sup 2} to 3.95×10{sup −20} cm{sup 2} in studied concentration suggesting a strong improvement in Nd{sup 3+} laser spectroscopic properties in Zinc–Boro-Bismuthate glass. These materials may be promising for compact solid state infrared lasers. - Highlights: • Continuous structural changes associated with reduction in host phonon energy by Bi{sub 2}O{sub 3} inclusion. • Ultrasonic velocity study revealed reduced Debye

  19. Energy-Capital Substitution: A General Equilibrium Analysis

    OpenAIRE

    Chichilnisky, Graciela; Heal, Geoffrey

    1993-01-01

    We consider an economy which imports energy from a monopolistic price-setter. The domestic general equilibrium of this economy adjusts in response to the price of energy. We define the total cross price elasticity of demand between energy and capital as the cross price elasticity across general equilibria of the economy, as the equilibrium changes in response to energy price changes. This corresponds to the price elasticity given by a total demand curve, and incorporates adjustments on both s...

  20. Towards a fully probabilistic reconstruction of the elastic, thermal and petrological structure of the Earth's mantle transition zone

    Science.gov (United States)

    Tauzin, Benoit; Afonso, Juan-Carlos; Sambridge, Malcolm; Tkalcic, Hrvoje; Kim, Seongryong; Bodin, Thomas

    2017-04-01

    An enigmatic patchwork of seismologically observed low-seismic velocity zones (LVZs) has been reported at various scales and locations above the 410-km discontinuity and in the mantle transition zone (TZ). Geodynamical models suggest that this is possibly a distinctive feature of a convective mantle that preserves small-scale chemical heterogeneities. However, its geographical correlation with tectonic environments remains elusive. Our objective is to study the multi-scale physical properties of the TZ in relation with the global distribution, shape, internal structure, and nature of these LVZs. We develop a novel geophysical inversion relying on Bayesian inference. This probabilistic framework is multidisciplinary, with the production of multi-scale elastic TZ models through partition modeling of raw seismic data, and the use of secondary seismic observables (410 and 660 topography, number of seismic interfaces, elastic profile in the TZ) to constrain thermo-physical parameters for a range of plausible mineralogical models and pressure-temperature conditions. Taking a probabilistic approach does not simply mean that we look for a maximum probability solution but rather, within uncertainties and through probabilistic sampling, for an ensemble of compatible solutions. We illustrate the feasibility of using such a framework on data from dense seismic arrays in the US (Transportable Array), NE China (NECESSArray), Japan (F-Net), Australia (WOMBAT), from permanent networks in Korea, and on a global dataset of SS-precursors. We aim at quantifying in a probabilistic sense how previously published mantle-mixing models and laboratory-based data fit seismological observations.

  1. Process Modelling of Curing Process-Induced Internal Stress and Deformation of Composite Laminate Structure with Elastic and Viscoelastic Models

    Science.gov (United States)

    Li, Dongna; Li, Xudong; Dai, Jianfeng

    2017-08-01

    In this paper, two kinds of transient models, the viscoelastic model and the linear elastic model, are established to analyze the curing deformation of the thermosetting resin composites, and are calculated by COMSOL Multiphysics software. The two models consider the complicated coupling between physical and chemical changes during curing process of the composites and the time-variant characteristic of material performance parameters. Subsequently, the two proposed models are implemented respectively in a three-dimensional composite laminate structure, and a simple and convenient method of local coordinate system is used to calculate the development of residual stresses, curing shrinkage and curing deformation for the composite laminate. Researches show that the temperature, degree of curing (DOC) and residual stresses during curing process are consistent with the study in literature, so the curing shrinkage and curing deformation obtained on these basis have a certain referential value. Compared the differences between the two numerical results, it indicates that the residual stress and deformation calculated by the viscoelastic model are more close to the reference value than the linear elastic model.

  2. Peculiarities of energy trapping of the UHF elastic waves in diamond-based piezoelectric layered structure. I. Waveguide criterion.

    Science.gov (United States)

    Kvashnin, G M; Sorokin, B P; Novoselov, A S

    2017-10-25

    Finite Element Modeling of the peculiarities of the trapping energy phenomenon in application to the piezoelectric layered structure (PLS) "Al/(0 0 1) AlN/Mo/(1 0 0) diamond" has been fulfilled. The resonant properties of longitudinal bulk acoustic waves (BAW) as well as frequency dependence of impedance within the 1 - 6 GHz band have been studied. The investigation of distribution of elastic energy flow and elastic displacements in a PLS cross-section allowed us to obtain an important information on energy trapping (ET) in PLS. Experimentally and as a result of modeling, it has been found that Q minimums are observed in PLS at quarter-wave resonance in the thin-film piezoelectric transducer (TFPT). Maximal Q value was observed at half-wave resonance in TFPT. It has been established that the ET-effect depends considerably on the mutual location of the n-th overtone's antiresonant frequency fa,n and cut-off frequencies of substrate fs,n-k-1 and fs,n-k where fs,n-k-1waves to be stowed on the thickness of TFPT. The total violation of the ET-effect will be arisen at the condition f >fs,n-k, when the BAW energy excites the symmetrical or antisymmetrical Lamb waves. Copyright © 2017. Published by Elsevier B.V.

  3. The equilibrium structure of thin magnetic flux tubes. II. [in sun and late stars

    Science.gov (United States)

    Kalkofen, W.; Rosner, R.; Ferrari, A.; Massaglia, S.

    1986-01-01

    The thermal structure of the medium inside thin, vertical magnetic flux tubes embedded in a given external atmosphere is investigated, assuming cylindrical symmetry and a depth-independent plasma beta. The variation with tube radius of the temperature on the tube axis is computed and the temperature on the tube wall is estimated. The temperature variation across the flux tube is found to be due to the depth variation of the intensity and to the density stratification of the atmosphere. Since the temperature difference between the axis and the wall is small in thin flux tubes (of the order of 10 percent), the horizontal temperature gradient may often be neglected and the temperature in a tube of given radius may be described by a single function of depth. Thus, a more detailed numerical treatment of the radiative transfer within thin flux tubes can be substantially simplified by neglecting horizontal temperature differences within the flux tube proper.

  4. Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids

    DEFF Research Database (Denmark)

    Toxværd, Søren; Dyre, J. C.

    2011-01-01

    The traditional view that the physical properties of a simple liquid are determined primarily by its repulsive forces was recently challenged by Berthier and Tarjus, who showed that in some cases ignoring the attractions leads to large errors in the dynamics [L. Berthier and G. Tarjus, Phys. Rev...... of the Kob-Andersen binary Lennard-Jones mixture. By varying the range of the forces via a shifted-forces cutoff, results for the thermodynamics, dynamics, and structure show that the determining factor for getting the correct statics and dynamics is not whether or not the attractive forces per se...... are included in the simulations. What matters is whether or not interactions are included from all particles within the first coordination shell – the attractive forces can thus be ignored, but only at extremely high densities. The recognition of the importance of a local shell in condensed fluids goes back...

  5. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.

    Science.gov (United States)

    Patel, Sandeep; Brooks, Charles L

    2005-10-22

    We present a molecular-dynamics simulation study of the bulk and liquid-vapor interfacial properties of ethanol using a polarizable force field based on the fluctuating charge (FQ) formalism, as well as the nonpolarizable CHARMM22 force field. Both models are competitive with respect to the prediction of ambient liquid properties such as liquid density, enthalpy of vaporization, dielectric constant, and self-diffusion constants. The polarizable model predicts an average condensed-phase dipole moment of 2.2 D associated with an induced liquid-phase dipole moment of 0.6 D; though qualitatively in agreement with earlier nonadditive models as well as recent Car-Parinello calculations, the current FQ model underestimates the condensed-phase dipole moment. In terms of liquid structure, both models are in agreement with recent neutron-diffraction results of liquid ethanol structure, although the polarizable model predicts the hydroxyl-hydrogen-hydroxyl-hydrogen structure factor in closer agreement with the experimental data. In terms of interfacial properties, both models predict ambient surface tension to within 4% of the experimental value of 22.8 dyncm, while overestimating the surface excess entropy by almost a factor of 2. Both models display the characteristic preferential orientation of interfacial molecules. The polarizable model allows for a monotonic variation of the average molecular dipole moment from the bulk value to that of the vapor phase. Consequently, there is a dramatic difference in the surface potential predicted by the polarizable and nonpolarizable models. The polarizable model estimates a surface potential of -209+/-3 mV, while the nonpolarizable model yields a value of -944+/-10 mV. Finally, based on the vapor-liquid equilibrium simulation data from several temperatures, we estimate the critical properties of both models. As observed with other FQ models for associating fluids (such as water and methanol), and counter to what one would anticipate

  6. Robust and Elastic Lunar and Martian Structures from 3D-Printed Regolith Inks

    Science.gov (United States)

    Jakus, Adam E.; Koube, Katie D.; Geisendorfer, Nicholas R.; Shah, Ramille N.

    2017-03-01

    Here, we present a comprehensive approach for creating robust, elastic, designer Lunar and Martian regolith simulant (LRS and MRS, respectively) architectures using ambient condition, extrusion-based 3D-printing of regolith simulant inks. The LRS and MRS powders are characterized by distinct, highly inhomogeneous morphologies and sizes, where LRS powder particles are highly irregular and jagged and MRS powder particles are rough, but primarily rounded. The inks are synthesized via simple mixing of evaporant, surfactant, and plasticizer solvents, polylactic-co-glycolic acid (30% by solids volume), and regolith simulant powders (70% by solids volume). Both LRS and MRS inks exhibit similar rheological and 3D-printing characteristics, and can be 3D-printed at linear deposition rates of 1-150 mm/s using 300 μm to 1.4 cm-diameter nozzles. The resulting LRS and MRS 3D-printed materials exhibit similar, but distinct internal and external microstructures and material porosity (~20-40%). These microstructures contribute to the rubber-like quasi-static and cyclic mechanical properties of both materials, with young’s moduli ranging from 1.8 to 13.2 MPa and extension to failure exceeding 250% over a range of strain rates (10-1-102 min-1). Finally, we discuss the potential for LRS and MRS ink components to be reclaimed and recycled, as well as be synthesized in resource-limited, extraterrestrial environments.

  7. Consideration on the dynamic behavior and the structural design of large scale floating structure. 2nd Report. Stability of elastic structure and design of elastic response; Choogata futai no kozo kyodo oyobi kozo sekkei ni kansuru kosatsu. 2. Dansei henkei wo koryoshita fukugensei oyobi kozo oto no sekkei

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, H.; Yoshida, K. [The University of Tokyo, Tokyo (Japan)

    1996-12-31

    A policy of improving a very large floating body was planned based on its dynamic characteristics, and a proposal was made thereon. Furthermore, discussions were given on stability that considers effect of elastic deformation required when a structure is mounted on a floating body. With respect to a structural design of a very large floating body in which elastic response is governing, and upon modeling the very large floating body into an aeolotropic plate on an elastic supporting floor, it was shown that the existing range of natural vibration speed in the elastic response is in higher range than the natural vibration speed of heave. It was also indicated that the peak height of response to waves in resonance is inversely proportional to wave frequency, and furthermore, degree of flowing in of vibration energy during the resonance is determined by an inner product of spatial vibration patterns of wave force and the excited mode shape. A proposal was made on a floating body improved of excessive response in the floating body edges by changing the characteristics of the floating body edges. In addition, discussions were given on stability that considers elastic deformation of a floating body that becomes necessary when a structure, such as a building, is built on a very large floating body. 9 refs., 9 figs., 3 tabs.

  8. Hydro-elastic response of ship structures to slamming induced whipping

    NARCIS (Netherlands)

    Tuitman, J.T.

    2010-01-01

    Slamming induced whipping can significantly increase the structural loading of ships. Although this is well-known, the whipping contribution to the structural loading is rarely taken into account when computing the structural loading. An exception are the "dynamic loading" factors found in

  9. General equilibrium without utility functions

    DEFF Research Database (Denmark)

    Balasko, Yves; Tvede, Mich

    2010-01-01

    How far can we go in weakening the assumptions of the general equilibrium model? Existence of equilibrium, structural stability and finiteness of equilibria of regular economies, genericity of regular economies and an index formula for the equilibria of regular economies have been known...... and the diffeomorphism of the equilibrium manifold with a Euclidean space; (2) the diffeomorphism of the set of no-trade equilibria with a Euclidean space; (3) the openness and genericity of the set of regular equilibria as a subset of the equilibrium manifold; (4) for small trade vectors, the uniqueness, regularity...... and stability of equilibrium for two version of tatonnement; (5) the pathconnectedness of the sets of stable equilibria....

  10. Elasticity of polymeric nanocolloidal particles

    National Research Council Canada - National Science Library

    Riest, Jonas; Athanasopoulou, Labrini; Egorov, Sergei A; Likos, Christos N; Ziherl, Primož

    2015-01-01

    .... Elasticity of individual particles directly controls their swelling, wetting, and adsorption behaviour, their aggregation and self-assembly as well as structural and rheological properties of suspensions...

  11. Maximin equilibrium

    NARCIS (Netherlands)

    Ismail, M.S.

    2014-01-01

    We introduce a new concept which extends von Neumann and Morgenstern's maximin strategy solution by incorporating `individual rationality' of the players. Maximin equilibrium, extending Nash's value approach, is based on the evaluation of the strategic uncertainty of the whole game. We show that

  12. Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections

    Science.gov (United States)

    Liévin, J.; Demaison, J.; Herman, M.; Fayt, A.; Puzzarini, C.

    2011-02-01

    The equilibrium structure of acetylene (also named ethyne) has been reinvestigated to resolve the small discrepancies noted between different determinations. The size of the system as well as the large amount of available experimental data provides the quite unique opportunity to check the magnitude and relevance of various contributions to equilibrium structure as well as to verify the accuracy of experimental results. With respect to pure theoretical investigation, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, inclusion of core correlation effects as well as relativistic and diagonal Born-Oppenheimer corrections. In particular, it is found that the extrapolation to the complete basis set limit, the inclusion of higher excitations in the electronic-correlation treatment and the relativistic corrections are of the same order of magnitude. It also appears that a basis set as large as a core-valence quintuple-zeta set is required for accurately accounting for the inner-shell correlation contribution. From a pure experimental point of view, the equilibrium structure has been determined using very accurate rotational constants recently obtained by a "global analysis" (that is to say that all non-negligible interactions are explicitely included in the Hamiltonian matrix) of rovibrational spectra. Finally, a semi-experimental equilibrium structure (where the equilibrium rotational constants are obtained from the experimental ground state rotational constants and computed rovibrational corrections) has been obtained from the available experimental ground-state rotational constants for ten isotopic species corrected for computed vibrational corrections. Such a determination led to the revision of the ground-state rotational constants of two isotopologues, thus showing that structural determination is a good method to identify

  13. Millimeter Wave Spectroscopy and Equilibrium Structure Determination of Pyrimidine (m-C_4H_4N_2)

    Science.gov (United States)

    Heim, Zachary N.; Amberger, Brent K.; Esselman, Brian J.; Woods, R. Claude; McMahon, Robert J.

    2015-06-01

    Pyrimidine, the meta substituted dinitrogen analog of benzene, has been studied in the mm-wave region from 260 - 360 GHz, expanding on previous studies up to 337 GHz. The spectra of all four of the singly-substituted 13C and 15N isotopologues were observed in natural abundance. Samples of deuterium enriched pyrimidine were synthesized, giving access to several deuterium-substituted isotopologues. The experimental rotational constants have been corrected for vibration-rotation coupling and electron mass. The vibration-rotation corrections were calculated with an anharmonic frequency calculation at the CCSD[T]/ANO1 level using CFOUR. An equilibrium structure determination has been performed using the corrected rotational constants with the xrefit module of CFOUR. Several vibrational satellites of pyrimidine have also been studied. Their rotational constants have been compared to those obtained computationally. Z. Kisiel, L. Pszczolkowski, I. R. Medvedev, M. Winnewisser, F. C. De Lucia, E. Herbst, J. Mol. Spectrosc. 233, 231-243 (2005). G. L. Blackman, R. D. Brown, F. R. Burden, J. Mol. Spectrosc. 35, 444-454 (1970). W. Caminati, D. Damiani, Chem. Phys. Lett. 179, 460-462 (1991).

  14. Effect of oxygen incorporation on the structure and elasticity of Ti-Al-O-N coatings synthesized by cathodic arc and high power pulsed magnetron sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Hans, M., E-mail: hans@mch.rwth-aachen.de; Baben, M. to; Music, D.; Ebenhöch, J.; Schneider, J. M. [Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, D-52074 Aachen (Germany); Primetzhofer, D. [Department of Physics and Astronomy, Uppsala University, Lägerhyddsvägen 1, S-75120 Uppsala (Sweden); Kurapov, D.; Arndt, M.; Rudigier, H. [Oerlikon Balzers Coating AG, Iramali 18, LI-9496 Balzers, Principality of Liechtenstein (Liechtenstein)

    2014-09-07

    Ti-Al-O-N coatings were synthesized by cathodic arc and high power pulsed magnetron sputtering. The chemical composition of the coatings was determined by means of elastic recoil detection analysis and energy dispersive X-ray spectroscopy. The effect of oxygen incorporation on the stress-free lattice parameters and Young's moduli of Ti-Al-O-N coatings was investigated by X-ray diffraction and nanoindentation, respectively. As nitrogen is substituted by oxygen, implications for the charge balance may be expected. A reduction in equilibrium volume with increasing O concentration is identified by X-ray diffraction and density functional theory calculations of Ti-Al-O-N supercells reveal the concomitant formation of metal vacancies. Hence, the oxygen incorporation-induced formation of metal vacancies enables charge balancing. Furthermore, nanoindentation experiments reveal a decrease in elastic modulus with increasing O concentration. Based on ab initio data, two causes can be identified for this: First, the metal vacancy-induced reduction in elasticity; and second, the formation of, compared to the corresponding metal nitride bonds, relatively weak Ti-O and Al-O bonds.

  15. A Hybrid Finite Element-Fourier Spectral Method for Vibration Analysis of Structures with Elastic Boundary Conditions

    Directory of Open Access Journals (Sweden)

    Wan-You Li

    2014-01-01

    Full Text Available A novel hybrid method, which simultaneously possesses the efficiency of Fourier spectral method (FSM and the applicability of the finite element method (FEM, is presented for the vibration analysis of structures with elastic boundary conditions. The FSM, as one type of analytical approaches with excellent convergence and accuracy, is mainly limited to problems with relatively regular geometry. The purpose of the current study is to extend the FSM to problems with irregular geometry via the FEM and attempt to take full advantage of the FSM and the conventional FEM for structural vibration problems. The computational domain of general shape is divided into several subdomains firstly, some of which are represented by the FSM while the rest by the FEM. Then, fictitious springs are introduced for connecting these subdomains. Sufficient details are given to describe the development of such a hybrid method. Numerical examples of a one-dimensional Euler-Bernoulli beam and a two-dimensional rectangular plate show that the present method has good accuracy and efficiency. Further, one irregular-shaped plate which consists of one rectangular plate and one semi-circular plate also demonstrates the capability of the present method applied to irregular structures.

  16. Coupled Static and Dynamic Buckling Modelling of Thin-Walled Structures in Elastic Range Review of Selected Problems

    Directory of Open Access Journals (Sweden)

    Kołakowski Zbigniew

    2016-06-01

    Full Text Available A review of papers that investigate the static and dynamic coupled buckling and post-buckling behaviour of thin-walled structures is carried out. The problem of static coupled buckling is sufficiently well-recognized. The analysis of dynamic interactive buckling is limited in practice to columns, single plates and shells. The applications of finite element method (FEM or/and analytical-numerical method (ANM to solve interaction buckling problems are on-going. In Poland, the team of scientists from the Department of Strength of Materials, Lodz University of Technology and co-workers developed the analytical-numerical method. This method allows to determine static buckling stresses, natural frequencies, coefficients of the equation describing the post-buckling equilibrium path and dynamic response of the plate structure subjected to compression load and/or bending moment. Using the dynamic buckling criteria, it is possible to determine the dynamic critical load. They presented a lot of interesting results for problems of the static and dynamic coupled buckling of thin-walled plate structures with complex shapes of cross-sections, including an interaction of component plates. The most important advantage of presented analytical-numerical method is that it enables to describe all buckling modes and the post-buckling behaviours of thin-walled columns made of different materials. Thin isotropic, orthotropic or laminate structures were considered.

  17. Thermally Driven Elastic Micromachines

    Science.gov (United States)

    Hosaka, Yuto; Yasuda, Kento; Sou, Isamu; Okamoto, Ryuichi; Komura, Shigeyuki

    2017-11-01

    We discuss the directional motion of an elastic three-sphere micromachine in which the spheres are in equilibrium with independent heat baths having different temperatures. Even in the absence of prescribed motion of springs, such a micromachine can gain net motion purely because of thermal fluctuations. A relation connecting the average velocity and the temperatures of the spheres is analytically obtained. This velocity can also be expressed in terms of the average heat flows in the steady state. Our model suggests a new mechanism for the locomotion of micromachines in nonequilibrium biological systems.

  18. The structural, elastic, electronic and dynamical properties of chalcopyrite semiconductor BeGeAs{sub 2} from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ciftci, Yasemin Oe. [Gazi University Teknikokullar, Department of Physics, Faculty of Sciences, Ankara (Turkey); Evecen, Meryem; Aldirmaz, Emine [Amasya University, Department of Physics, Faculty of Arts and Sciences, Amasya (Turkey)

    2017-01-15

    First-principles calculations for the structural, elastic, electronic and vibrational properties of BeGeAs{sub 2} with chalcopyrite structure have been reported in the frame work of the density functional theory. The calculated ground state properties are in good agreement with the available data. By considering the electronic band structure and electronic density of states calculation, it is found that this compound is a semiconductor which confirmed the previous work. Single-crystal elastic constants and related properties such as Young's modulus, Poisson ratio, shear modulus and bulk modulus have been predicted using the stress-finite strain technique. It can be seen from the calculated elastic constants that this compound is mechanically stable in the chalcopyrite structure. Pressure dependences of elastic constants and band gap are also reported. Finally, the phonon dispersion curves and total and partial density of states were calculated and discussed. The calculated phonon frequencies BeGeAs{sub 2} are positive, indicating the dynamical stability of the studied compound. (orig.)

  19. Uniqueness theorems in linear elasticity

    CERN Document Server

    Knops, Robin John

    1971-01-01

    The classical result for uniqueness in elasticity theory is due to Kirchhoff. It states that the standard mixed boundary value problem for a homogeneous isotropic linear elastic material in equilibrium and occupying a bounded three-dimensional region of space possesses at most one solution in the classical sense, provided the Lame and shear moduli, A and J1 respectively, obey the inequalities (3 A + 2 J1) > 0 and J1>O. In linear elastodynamics the analogous result, due to Neumann, is that the initial-mixed boundary value problem possesses at most one solution provided the elastic moduli satisfy the same set of inequalities as in Kirchhoffs theorem. Most standard textbooks on the linear theory of elasticity mention only these two classical criteria for uniqueness and neglect altogether the abundant literature which has appeared since the original publications of Kirchhoff. To remedy this deficiency it seems appropriate to attempt a coherent description ofthe various contributions made to the study of uniquenes...

  20. Bayesian inversion of free oscillations for Earth's radial (an)elastic structure

    NARCIS (Netherlands)

    de Wit, R. W L; Käufl, P.J.; Valentine, A. P.; Trampert, J.

    2014-01-01

    We perform a Bayesian inversion of degree-zero spheroidal mode splitting function measurements for radial (1-D) Earth structure, in terms of the Voigt averages of P-wave (VP) and S-wave (VS) velocities, density, bulk and shear attenuation, using neural networks. The method is flexible and allows us

  1. Development of ultralight, super-elastic, hierarchical metallic meta-structures with i3DP technology

    Science.gov (United States)

    Zhang, Dongxing; Xiao, Junfeng; Moorlag, Carolyn; Guo, Qiuquan; Yang, Jun

    2017-11-01

    Lightweight and mechanically robust materials show promising applications in thermal insulation, energy absorption, and battery catalyst supports. This study demonstrates an effective method for creation of ultralight metallic structures based on initiator-integrated 3D printing technology (i3DP), which provides a possible platform to design the materials with the best geometric parameters and desired mechanical performance. In this study, ultralight Ni foams with 3D interconnected hollow tubes were fabricated, consisting of hierarchical features spanning three scale orders ranging from submicron to centimeter. The resultant materials can achieve an ultralight density of as low as 5.1 mg cm-3 and nearly recover after significant compression up to 50%. Due to a high compression ratio, the hierarchical structure exhibits superior properties in terms of energy absorption and mechanical efficiency. The relationship of structural parameters and mechanical response was established. The ability of achieving ultralight density indicates an advantage over the previous stochastic metal foams. Overall, this initiator-integrated 3D printing approach provides metallic structures with substantial benefits from the hierarchical design and fabrication flexibility to ultralight applications.

  2. Linear elastic analysis of pavement structure under non-circular loading

    CSIR Research Space (South Africa)

    Maina, JW

    2012-10-01

    Full Text Available the development of a method for pavement structural analysis considering both uniform and non-uniform loads acting over a rectangular area. In this approach, three components of displacements, which satisfy Navier’s equations, are expressed using Neuber...

  3. Understanding the structure and deformation of titanium-containing silicate glasses from their elastic responses to external stimuli

    Science.gov (United States)

    Scannell, Garth

    The responses of structure and properties to composition and temperature have been investigated for glasses in TiO2-SiO2 and Na2O-TiO2-SiO2 systems. Additionally, the response of Na2O-TiO2-SiO2 glasses to plastic deformation has been studied. (x)TiO2-(1-x)SiO2 glasses were prepared through the sol-gel process with compositions 0 ≤ x ≤ 10 mol% and compared to commercial glasses prepared through flame hydrolysis deposition with x = 0, 5.4, and 8.3 mol%. (x) Na2O - (y) TiO 2 - (1-x-y) SiO2 glasses were prepared with x = 10, 15, 20, and 25 mol% and y = 4, 7, and 10 mol% through a melt-quench process. Density and index of refraction of glasses was measured through the Archimedes's method and using a prism coupler, respectively. The glass transition temperature of Na2O-TiO2-SiO2 glasses was measured through differential thermal analysis. The structure and elastic moduli have been studied through Raman spectroscopy and Brillouin light scattering, respectively, at room temperature and in-situ up to 1200 °C for TiO2-SiO2 glasses and up to 800 °C for Na2O-TiO2-SiO2 glasses. Young's modulus was observed to decrease from 72 GPa to 66 GPa with the addition of 8.3 mol% TiO2 in TiO2-SiO2 glasses and to increase from 65 GPa to 73 GPa with the addition of 10 mol% TiO2 in 10 Na2O - (0-10) TiO2-SiO2 glasses. The addition of TiO2 was observed to shift the 460, 490, and 600 cm-1 Raman peaks to lower frequencies in TiO2-SiO2 glasses, suggesting a more open and flexible network, and the 720, 800, and 840 cm -1 Raman peaks to higher frequencies in Na2O-TiO2 -SiO2 glasses, suggesting a lower free volume and stiffer network. The addition of TiO2 has little effect on the temperature response of the elastic moduli in either system, but decreases the thermal expansion and increases the frequency shifts in the 950 and 1100 cm -1 Raman peaks in the TiO2-SiO2 system while the thermal expansion increases with initial additions of TiO2 and then remains constant in the Na2O-TiO2-SiO 2 system

  4. On a compressed elastic-plastic column optimized for post-buckling behaviour

    Science.gov (United States)

    Bielski, Jan; Bochenek, Bogdan

    2008-12-01

    A model of a column is proposed in order to analyse the post-buckling behaviour of a structural element in the elastic-plastic deformation range. The ideal two point I-section applied here simplifies the deformation analysis, that is, the problem of development of plastic zones in a section is eliminated, but still gives the possibility for qualitative analysis and optimization of the post-critical equilibrium paths. The coefficients of linear or parabolic variability of thickness of the flanges and their distance (web width) are accepted as model parameters and hence could be used for design variables in the optimization procedure. Moreover, the stiffness of an additional elastic support of the free end of the beam is also included as a parameter or design variable. A material model is employed with non-linear asymptotic isotropic hardening without the Bauschinger effect. Change of the tangent modulus is continuous and smooth during the transition from the elastic to plastic deformation range. The main goal of the analysis is to determine the values of the design variables for which the post-critical equilibrium paths are stable at least in the specified range of a generalized displacement. The constraints for the constant volume of the flanges and web material are applied. The inequality constraints are imposed on the flange thickness and web width. Various formulations of the optimization problem are proposed for all types of non-linear behaviour, including elastic or plastic buckling and elastic or elastic-plastic post-buckling deformation.

  5. Rietveld structure refinement and elastic properties of MgAlxCrxFe2-2xO4 spinel ferrites

    Science.gov (United States)

    Thummer, K. P.; Tanna, Ashish R.; Joshi, Hiren H.

    2017-05-01

    MgAlxCrxFe2-2xO4 (x = 0.1, 03 & 0.6) ferrites are synthesized by solid state reaction method. The Rietveld refinement of X-ray diffraction (XRD) data confirms the cubic spinel structure with Fd3m space group. The Fourier Transform Infrared Transmission Spectroscopy (FTIR) is employed to study elastic properties of present systems at 300K. The force constants for tetrahedral (A) and octahedral (B) sites of the spinel lattice are determined by infrared spectral and X-ray diffraction analysis. The elastic constants like bulk modulus, rigidity modulus, Young's modulus, Poisson's ratio and Debye temperature are determined. The vibrational frequency of both the interstitial sites increases as Al-Cr content increases hence the force constant and elastic moduli for all the samples are found to increase for the present ferrite system.

  6. Strength of materials and theory of elasticity in 19th century Italy a brief account of the history of mechanics of solids and structures

    CERN Document Server

    Capecchi, Danilo

    2015-01-01

    This book examines the theoretical foundations underpinning the field of strength of materials/theory of elasticity, beginning from the origins of the modern theory of elasticity. While the focus is on the advances made within Italy during the nineteenth century, these achievements are framed within the overall European context. The vital contributions of Italian mathematicians, mathematical physicists, and engineers in respect of the theory of elasticity, continuum mechanics, structural mechanics, the principle of least work, and graphical methods in engineering are carefully explained and discussed. The book represents a work of historical research that primarily comprises original contributions and summaries of work published in journals. It is directed at those graduates in engineering, but also in architecture, who wish to achieve a more global and critical view of the discipline and will also be invaluable for all scholars of the history of mechanics.

  7. Synthesis, electronic structure, elastic properties, and interfacial behavior of icosahedral boron-rich solids

    OpenAIRE

    Hunold, Oliver

    2017-01-01

    Boron-rich solids are commonly characterized by icosahedral clusters, where 12 B atoms form an icosahedron, giving rise to outstanding mechanical and transport properties. However, broader applications are limited due to the high synthesis temperature required to obtain the icosahedra-based crystalline structure. Utilizing high power pulsed magnetron sputtering (HPPMS), the deposition temperature may be lowered as compared to direct current magnetron sputtering by enhanced surface diffusion. ...

  8. Band structures tunability of bulk 2D phononic crystals made of magneto-elastic materials

    Directory of Open Access Journals (Sweden)

    J. O. Vasseur

    2011-12-01

    Full Text Available The feasibility of contactless tunability of the band structure of two-dimensional phononic crystals is demonstrated by employing magnetostrictive materials and applying an external magnetic field. The influence of the amplitude and of the orientation with respect to the inclusion axis of the applied magnetic field are studied in details. Applications to tunable selective frequency filters with switching functionnality and to reconfigurable wave-guides and demultiplexing devices are then discussed.

  9. Assembly Test of Elastic Averaging Technique to Improve Mechanical Alignment for Accelerating Structure Assemblies in CLIC

    CERN Document Server

    Huopana, J

    2010-01-01

    The CLIC (Compact LInear Collider) is being studied at CERN as a potential multi-TeV e+e- collider [1]. The manufacturing and assembly tolerances for the required RF-components are important for the final efficiency and for the operation of CLIC. The proper function of an accelerating structure is very sensitive to errors in shape and location of the accelerating cavity. This causes considerable issues in the field of mechanical design and manufacturing. Currently the design of the accelerating structures is a disk design. Alternatively it is possible to create the accelerating assembly from quadrants, which favour the mass manufacturing. The functional shape inside of the accelerating structure remains the same and a single assembly uses less parts. The alignment of these quadrants has been previously made kinematic by using steel pins or spheres to align the pieces together. This method proved to be a quite tedious and time consuming method of assembly. To limit the number of different error sources, a meth...

  10. Theoretical validation on the existence of two transverse surface waves in piezoelectric/elastic layered structures.

    Science.gov (United States)

    Qian, Zheng-Hua; Hirose, Sohichi

    2012-03-01

    In this paper, we analytically study the dispersion behavior of transverse surface waves in a piezoelectric coupled solid consisting of a transversely isotropic piezoelectric ceramic layer and an isotropic metal or dielectric substrate. This study is a revisit to the stiffened Love wave propagation done previously. Closed-form dispersion equations are obtained in a very simple mathematical form for both electrically open and shorted cases. From the viewpoint of physical situation, two transverse surface waves (i.e., the stiffened Love wave and the FDLW-type wave) are separately found in a PZT-4/steel system and a PZT-4/zinc system. All the observed dispersion curves are theoretically validated through the discussion on the limit values of phase velocity using the obtained dispersion equations. Those validation and discussion give rise to a deeper understanding on the existence of transverse surface waves in such piezoelectric coupled structures. The results can be used as a benchmark for the study of the wave propagation in the piezoelectric coupled structures and are significant in the design of wave propagation in the piezoelectric coupled structures as well. Copyright © 2011 Elsevier B.V. All rights reserved.

  11. Tl{sub 4}CdI{sub 6} – Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties

    Energy Technology Data Exchange (ETDEWEB)

    Piasecki, M., E-mail: m.piasecki@ajd.czest.pl [Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, 42-200 Czestochowa (Poland); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Kityk, I.V. [Faculty of Electrical Engineering, Czestochowa University of Technology, Armii Krajowej 17, 42-200 Czestochowa (Poland)

    2015-08-01

    A novel infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved.

  12. Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB{sub 2} compound by increased valence electron concentration

    Energy Technology Data Exchange (ETDEWEB)

    Surucu, Gokhan, E-mail: g_surucu@yahoo.com [Ahi Evran University, Department of Electric and Energy, 40100, Kirsehir (Turkey); Gazi University, Photonics Application and Research Center, 06500, Ankara (Turkey); Kaderoglu, Cagil [Ankara University, Department of Engineering Physics, 06100, Ankara (Turkey); Deligoz, Engin; Ozisik, Haci [Aksaray University, Department of Physics, 68100, Aksaray (Turkey)

    2017-03-01

    First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W{sub 1−x}Ru{sub x}B{sub 2}) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W{sub 0.3}Ru{sub 0.7}B{sub 2} has been found as the most stable one due to the formation energy and band filling theory calculations. Moreover, the band structures and partial density of states (PDOS) have been computed for each x composition. After obtaining the elastic constants for all x compositions, the secondary results such as Bulk modulus, Young’s modulus, Poisson’s ratio, Shear modulus, and Vickers Hardness of polycrystalline aggregates have been derived and the relevant mechanical properties have been discussed. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young’s and Shear moduli. - Highlights: • Effects of Ru substitution in WB{sub 2} using increased valence electron concentration. • Structural, electronic, mechanic and elastic properties for increasing Ru content. • Considered alloys are incompressible, brittle, stiffer and high hard materials.

  13. Structural, elastic and electronic properties of C14-type Al{sub 2}M (M=Mg, Ca, Sr and Ba) Laves phases

    Energy Technology Data Exchange (ETDEWEB)

    Lishi, Ma; Yonghua, Duan, E-mail: duanyh@kmust.edu.cn; Runyue, Li

    2017-02-15

    The structural and mechanical properties, Debye temperatures and anisotropic sound velocities of the Laves phases Al{sub 2}M (M=Mg, Ca, Sr and Ba) with C14-type structure were investigated using the first-principles corresponding calculations. The corresponding calculated structural parameters and formation enthalpies are in good agreement with the available theoretical values, and Al{sub 2}Ca has the best phase stability. The mechanical properties, including elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson ratio ν, were deduced within the Voigt-Reuss-Hill approximation. The brittleness and ductility were estimated by the values of Poisson ratio, B/G and Cauchy pressure. Moreover, the elastic anisotropy was investigated by calculating and discussing several anisotropy indexes. Finally, the electronic structures were used to illustrate the bonding characteristics of C14-Al{sub 2}M (M=Mg, Ca, Sr and Ba) phases.

  14. Atomistic study of structures and elastic properties of single crystalline ZnO nanotubes.

    Science.gov (United States)

    Moon, Wonha; Hwang, Hojung

    2008-06-04

    The structural stability and Young's modulus of single crystalline ZnO nanotubes are investigated using atomistic simulations. Unlike the case for conventional layered nanotubes, the energetic stability of single crystalline ZnO nanotubes is related to the wall thickness. The potential energy of ZnO nanotubes with fixed outer and inner diameters decreases with increasing wall thickness, while the nanotubes with the same wall thickness are independent of the outer and inner diameters. The transformation of single crystalline ZnO nanotubes with a double layer from wurtzite phase to graphitic phase suggests the possibility of wall-typed ZnO nanotubes. The size-dependent Young's modulus of ZnO nanotubes is also investigated. The wall thickness plays a significant role in the Young's modulus of single crystalline ZnO nanotubes, whereas the variation of outer and inner diameters slightly affects the Young's modulus of nanotubes with same wall thickness.

  15. Modeling the Effect of Helical Fiber Structure on Wood Fiber Composite Elastic Properties

    Science.gov (United States)

    Marklund, Erik; Varna, Janis

    2009-08-01

    The effect of the helical wood fiber structure on in-plane composite properties has been analyzed. The used analytical concentric cylinder model is valid for an arbitrary number of phases with monoclinic material properties in a global coordinate system. The wood fiber was modeled as a three concentric cylinder assembly with lumen in the middle followed by the S3, S2 and S1 layers. Due to its helical structure the fiber tends to rotate upon loading in axial direction. In most studies on the mechanical behavior of wood fiber composites this extension-twist coupling is overlooked since it is assumed that the fiber will be restricted from rotation within the composite. Therefore, two extreme cases, first modeling fiber then modeling composite were examined: (i) free rotation and (ii) no rotation of the cylinder assembly. It was found that longitudinal fiber modulus depending on the microfibril angle in S2 layer is very sensitive with respect to restrictions for fiber rotation. In-plane Poisson’s ratio was also shown to be greatly influenced. The results were compared to a model representing the fiber by its cell wall and using classical laminate theory to model the fiber. It was found that longitudinal fiber modulus correlates quite well with results obtained with the concentric cylinder model, whereas Poisson’s ratio gave unsatisfactory matching. Finally using typical thermoset resin properties the longitudinal modulus and Poisson’s ratio of an aligned softwood fiber composite with varying fiber content were calculated for various microfibril angles in the S2 layer.

  16. Effect of different RE site ionic radii on the electronic structures and elastic properties of Ba2RENbO6: A first-principles study

    Science.gov (United States)

    Du, Lifei; Zhang, Peng; Wang, Lianli; Du, Huiling

    2017-09-01

    RE site ionic radius has a critical influence on the properties of double perovskite oxide Ba2RENbO6. In this paper, the electronic structures and elastic properties of Ba2RENbO6 (RE = Ho, Er, Yb) have been calculated by using the plane-wave pseudopotential density functional theory, and the effect of the different RE site ions on the structures and properties of Ba2RENbO6 is discussed. Results indicate that Ba2RENbO6 (RE = Ho, Er, Yb) are all direct bandgap semiconductors with a bandgap of 0.95 eV, 1.26 eV and 2.36 eV, respectively. With the decrease of the RE site ionic radius of Ba2RENbO6 (RE = Ho, Er, Yb), RE-O and Nb-O covalent bonds are enhanced, and the elastic constants (c11, c12, c44), elastic modulus (B, G, Y), B/G, Poisson’s ratio (σ), the Debye temperature Θ, Gruneisen parameters ζ all show a trend of increase. The elastic and thermodynamic properties are all improved with the decreasing radius of RE site ion.

  17. Large Deformation of an Elastic Rod with Structural Anisotropy Subjected to Fluid Flow

    Science.gov (United States)

    Hassani, Masoud; Mureithi, Njuki; Gosselin, Frederick

    2015-11-01

    In the present work, we seek to understand the fundamental mechanisms of three-dimensional reconfiguration of plants by studying the large deformation of a flexible rod in fluid flow. Flexible rods made of Polyurethane foam and reinforced with Nylon fibers are tested in a wind tunnel. The rods have bending-torsion coupling which induces a torsional deformation during asymmetric bending. A mathematical model is also developed by coupling the Kirchhoff rod theory with a semi-empirical drag formulation. Different alignments of the material frame with respect to the flow direction and a range of structural properties are considered to study their effect on the deformation of the flexible rod and its drag scaling. Results show that twisting causes the flexible rods to reorient and bend with the minimum bending rigidity. It is also found that the drag scaling of the rod in the large deformation regime is not affected by torsion. Finally, using a proper set of dimensionless numbers, the state of a bending and twisting rod is characterized as a beam undergoing a pure bending deformation.

  18. Biomechanical strategies for mitigating collision damage in insect wings: structural design versus embedded elastic materials.

    Science.gov (United States)

    Mountcastle, Andrew M; Combes, Stacey A

    2014-04-01

    The wings of many insects accumulate considerable wear and tear during their lifespan, and this irreversible structural damage can impose significant costs on insect flight performance and survivability. Wing wear in foraging bumblebees (and likely many other species) is caused by inadvertent, repeated collisions with vegetation during flight, suggesting the possibility that insect wings may display biomechanical adaptations to mitigate the damage associated with collisions. We used a novel experimental technique to artificially induce wing wear in bumblebees and yellowjacket wasps, closely related species with similar life histories but distinct wing morphologies. Wasps have a flexible resilin joint (the costal break) positioned distally along the leading edge of the wing, which allows the wing tip to crumple reversibly when it hits an obstacle, whereas bumblebees lack an analogous joint. Through experimental manipulation of its stiffness, we found that the costal break plays a critical role in mitigating collision damage in yellowjacket wings. However, bumblebee wings do not experience as much damage as would be expected based on their lack of a costal break, possibly due to differences in the spatial arrangement of supporting wing veins. Our results indicate that these two species utilize different wing design strategies for mitigating damage resulting from collisions. A simple inertial model of a flapping wing reveals the biomechanical constraints acting on the costal break, which may help explain its absence in bumblebee wings.

  19. On the Geometric Structure of the Cournot Equilibrium Set: the Case of Concave Industry Revenue and Convex Costs

    NARCIS (Netherlands)

    Mouche, van P.H.M.; Quartieri, F.

    2016-01-01

    The recent results in von Mouche and Quartieri (Econ Bull 35(2):1299-1305, 2015) on equilibrium (semi-)-uniqueness for homogeneous Cournot oligopolies with concave industry revenu and convex costs are refined and conceptualised. For this class of oligopolies also new results concerning the geometric

  20. Effect of ordered B-site cations on the structure, elastic and thermodynamic properties of KTa0.5Nb0.5O3 crystal

    Science.gov (United States)

    Yang, Wenlong; Han, Junsheng; Wang, Li; Shen, Yanqing; Li, Linjun; Yang, Yuqiang; Li, Haidong; Chen, Liangyu

    2017-07-01

    BO6 oxygen octahedral was considered as the key part in ABO3 perovskite structure, and the electro-optical, elastic and thermodynamic properties of potassium tantalate niobate (KTa0.5Nb0.5O3, abbreviated as KTN) were closely depended on the B-site Ta/Nb ratio and ordering. The effect of [100]NT, [110]NT, and [111]NT B-site cations ordering (N means a pure Nb layer parallel to ( h, k, l), T means a pure Ta layer parallel to ( h, k, l)) on structure, elastic properties and Debye temperatures properties of KTN were investigated based on density functional theory (DFT). KTN with [111]NT B-site ordering presents an cubic phase structure with excellent stability from the view of lattice properties. The elastic properties include elastic stiffness coefficients C ij , bulk modulus B, shear modulus G, Young's modulus E and Poisson' ratio ν were calculated. The elastic stiffness coefficients C 11 of KTN with B-site ordering have approached to maximum 485.506 GPa, indicating that KTN materials have better deformation ability along x axis compared with other perovskite materials. The calculated results of bulk modulus B and the shear modulus G show that KTN with [100]NT B-site ordering has stronger ability to resist fracture and plastic deformation. And the criteria B/G <1.75 suggests that KTN should be classified as a brittle material. The KTN with [100]NT B-site has excellent ductility properties compared with any other B-site arrangements. Debye temperatures of KTN with [100]NT, [110]NT, [111]NT are about 650 K, and KTN with [100]NT B-site has best thermodynamic stability.

  1. Equilibrium thermodynamics

    CERN Document Server

    Oliveira, Mário J

    2013-01-01

    This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions.  These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This textbo...

  2. Equilibrium thermodynamics

    CERN Document Server

    de Oliveira, Mário J

    2017-01-01

    This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This new edit...

  3. Elastic Beanstalk

    CERN Document Server

    Vliet, Jurg; Wel, Steven; Dowd, Dara

    2011-01-01

    While it's always been possible to run Java applications on Amazon EC2, Amazon's Elastic Beanstalk makes the process easier-especially if you understand how it works beneath the surface. This concise, hands-on book not only walks you through Beanstalk for deploying and managing web applications in the cloud, you'll also learn how to use this AWS tool in other phases of development. Ideal if you're a developer familiar with Java applications or AWS, Elastic Beanstalk provides step-by-step instructions and numerous code samples for building cloud applications on Beanstalk that can handle lots

  4. Reduced-order computational model in nonlinear structural dynamics for structures having numerous local elastic modes in the low-frequency range. Application to fuel assemblies

    Energy Technology Data Exchange (ETDEWEB)

    Batou, A., E-mail: anas.batou@univ-paris-est.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallee (France); Soize, C., E-mail: christian.soize@univ-paris-est.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallee (France); Brie, N., E-mail: nicolas.brie@edf.fr [EDF R and D, Département AMA, 1 avenue du général De Gaulle, 92140 Clamart (France)

    2013-09-15

    Highlights: • A ROM of a nonlinear dynamical structure is built with a global displacements basis. • The reduced order model of fuel assemblies is accurate and of very small size. • The shocks between grids of a row of seven fuel assemblies are computed. -- Abstract: We are interested in the construction of a reduced-order computational model for nonlinear complex dynamical structures which are characterized by the presence of numerous local elastic modes in the low-frequency band. This high modal density makes the use of the classical modal analysis method not suitable. Therefore the reduced-order computational model is constructed using a basis of a space of global displacements, which is constructed a priori and which allows the nonlinear dynamical response of the structure observed on the stiff part to be predicted with a good accuracy. The methodology is applied to a complex industrial structure which is made up of a row of seven fuel assemblies with possibility of collisions between grids and which is submitted to a seismic loading.

  5. Elastic membranes in confinement.

    Science.gov (United States)

    Bostwick, J B; Miksis, M J; Davis, S H

    2016-07-01

    An elastic membrane stretched between two walls takes a shape defined by its length and the volume of fluid it encloses. Many biological structures, such as cells, mitochondria and coiled DNA, have fine internal structure in which a membrane (or elastic member) is geometrically 'confined' by another object. Here, the two-dimensional shape of an elastic membrane in a 'confining' box is studied by introducing a repulsive confinement pressure that prevents the membrane from intersecting the wall. The stage is set by contrasting confined and unconfined solutions. Continuation methods are then used to compute response diagrams, from which we identify the particular membrane mechanics that generate mitochondria-like shapes. Large confinement pressures yield complex response diagrams with secondary bifurcations and multiple turning points where modal identities may change. Regions in parameter space where such behaviour occurs are then mapped. © 2016 The Author(s).

  6. Variations of the effective elastic thickness over the Ross Sea and Transantarctic Mountains and implications for their structure and tectonics

    Science.gov (United States)

    Ji, Fei; Gao, Jinyao; Li, Fei; Shen, Zhongyan; Zhang, Qiao; Li, Yongdong

    2017-10-01

    The effective elastic thickness (Te) is a proxy for lithospheric strength, and it depends primarily on the thermal gradient and composition of the lithosphere. Accordingly, spatial variations in Te reflect changes in lithospheric properties and can be used to better understand the structure and tectonics of particular regions. In this paper, we investigate the Ross Sea and Transantarctic Mountains in terms of Te using gravity and topographic data and the fan wavelet transform technique. The results reveal that relatively high Te values dominate in the extensional basins of the Ross Sea and the hinterland of Transantarctic Mountains, whereas very low Te values occur along the Transantarctic Mountain Front and in the deep ocean basin, with the lowest Te values are found the vicinity of Ross Island and onshore in northern Victoria Land. In addition, the spatial variations in Te correlate well with lithospheric structure at the regional scale. By combining these findings with published seismic and heat flow data, we conclude that the presence of a zone of anomalously low Te values parallel to the coast indicates that the lithosphere beneath the Transantarctic Mountain Front is extremely weak due to Cenozoic volcanism and extension. The Te values increase from the Transantarctic Mountain Front (7 km) toward the center of the continent ( 80 km), which indicates that the continental lithosphere underlying East Antarctica belongs to the classic Gondwanan craton. The increase in Te indicates that the Transantarctic Mountain Front marks the continent-continent boundary between East Antarctica and West Antarctica. The Te values in the other extensional basins of the Ross Sea exhibit little variation and average approximately 35 km. The relatively high Te values are interpreted to indicate that the lithosphere cooled and became mechanically stronger between late Cretaceous extension and Eocene-Neogene deposition.

  7. Form finding in elastic gridshells.

    Science.gov (United States)

    Baek, Changyeob; Sageman-Furnas, Andrew O; Jawed, Mohammad K; Reis, Pedro M

    2017-12-18

    Elastic gridshells comprise an initially planar network of elastic rods that are actuated into a shell-like structure by loading their extremities. The resulting actuated form derives from the elastic buckling of the rods subjected to inextensibility. We study elastic gridshells with a focus on the rational design of the final shapes. Our precision desktop experiments exhibit complex geometries, even from seemingly simple initial configurations and actuation processes. The numerical simulations capture this nonintuitive behavior with excellent quantitative agreement, allowing for an exploration of parameter space that reveals multistable states. We then turn to the theory of smooth Chebyshev nets to address the inverse design of hemispherical elastic gridshells. The results suggest that rod inextensibility, not elastic response, dictates the zeroth-order shape of an actuated elastic gridshell. As it turns out, this is the shape of a common household strainer. Therefore, the geometry of Chebyshev nets can be further used to understand elastic gridshells. In particular, we introduce a way to quantify the intrinsic shape of the empty, but enclosed regions, which we then use to rationalize the nonlocal deformation of elastic gridshells to point loading. This justifies the observed difficulty in form finding. Nevertheless, we close with an exploration of concatenating multiple elastic gridshell building blocks.

  8. Elasto-capillary collapse of floating structures - Non-linear response of elastic structures under capillary forces

    CERN Document Server

    Adami, N; Roman, B; Bico, J; Caps, H

    2013-01-01

    Flexible rings and rectangle structures floating at the surface of water are prone to deflect under the action of surface pressure induced by the addition of surfactant molecules on the bath. While the frames of rectangles bend inward or outward for any surface pressure difference, circles are only deformed by compression beyond a critical buckling load. However, compressed frames also undergo a secondary buckling instability leading to a rhoboidal shape. Following the pioneering works of \\cite{Hu} and \\cite{Zell}, we describe both experimentally and theoretically the different elasto-capillary deflection and buckling modes as a function of the material parameters. In particular we show how this original fluid structure interaction may be used to probe the adsorption of surfactant molecules at liquid interfaces.

  9. A level set-based topology optimization method for simultaneous design of elastic structure and coupled acoustic cavity using a two-phase material model

    Science.gov (United States)

    Noguchi, Yuki; Yamamoto, Takashi; Yamada, Takayuki; Izui, Kazuhiro; Nishiwaki, Shinji

    2017-09-01

    This papers proposes a level set-based topology optimization method for the simultaneous design of acoustic and structural material distributions. In this study, we develop a two-phase material model that is a mixture of an elastic material and acoustic medium, to represent an elastic structure and an acoustic cavity by controlling a volume fraction parameter. In the proposed model, boundary conditions at the two-phase material boundaries are satisfied naturally, avoiding the need to express these boundaries explicitly. We formulate a topology optimization problem to minimize the sound pressure level using this two-phase material model and a level set-based method that obtains topologies free from grayscales. The topological derivative of the objective functional is approximately derived using a variational approach and the adjoint variable method and is utilized to update the level set function via a time evolutionary reaction-diffusion equation. Several numerical examples present optimal acoustic and structural topologies that minimize the sound pressure generated from a vibrating elastic structure.

  10. Rotational elasticity

    Science.gov (United States)

    Vassiliev, Dmitri

    2017-04-01

    We consider an infinite three-dimensional elastic continuum whose material points experience no displacements, only rotations. This framework is a special case of the Cosserat theory of elasticity. Rotations of material points are described mathematically by attaching to each geometric point an orthonormal basis that gives a field of orthonormal bases called the coframe. As the dynamical variables (unknowns) of our theory, we choose the coframe and a density. We write down the general dynamic variational functional for our rotational theory of elasticity, assuming our material to be physically linear but the kinematic model geometrically nonlinear. Allowing geometric nonlinearity is natural when dealing with rotations because rotations in dimension three are inherently nonlinear (rotations about different axes do not commute) and because there is no reason to exclude from our study large rotations such as full turns. The main result of the talk is an explicit construction of a class of time-dependent solutions that we call plane wave solutions; these are travelling waves of rotations. The existence of such explicit closed-form solutions is a non-trivial fact given that our system of Euler-Lagrange equations is highly nonlinear. We also consider a special case of our rotational theory of elasticity which in the stationary setting (harmonic time dependence and arbitrary dependence on spatial coordinates) turns out to be equivalent to a pair of massless Dirac equations. The talk is based on the paper [1]. [1] C.G.Boehmer, R.J.Downes and D.Vassiliev, Rotational elasticity, Quarterly Journal of Mechanics and Applied Mathematics, 2011, vol. 64, p. 415-439. The paper is a heavily revised version of preprint https://arxiv.org/abs/1008.3833

  11. Comparative study on structural, elastic, dynamical, and thermodynamic properties of Weyl semimetals MX (M = Ta or Nb; X = As or P)

    Science.gov (United States)

    Liu, Lei; Wang, Zhao-Qi; Hu, Cui-E.; Cheng, Yan; Ji, Guang-Fu

    2017-09-01

    We present a comparative investigation on structural, elastic, dynamical and thermodynamic properties of Weyl semimetals MX (M = Ta or Nb; X = As or P) using density functional theory (DFT) within the generalized gradient approximation. The elastic properties of NbAs, TaP and NbP are obtained for the first time, then we compared them with each other and with some well-studied materials. Among four Weyl semimetals, TaP and NbAs possess the largest and smallest bulk modulus B, shear modulus G, and Young's modulus E, respectively, while NbP and TaAs own the maximum and minimum elastic Debye temperature. Through the analysis of three dimensional (3D) representations and two dimensional (2D) projections of Young's modulus, MX series exhibit distinct elastic anisotropy, especially for TaAs and NbAs. The calculated phonon dispersions of four Weyl semimetals show no imaginary frequency throughout the Brillouin zone, indicating they are dynamically stable. In addition, compared with other theoretical results, our calculated Brillouin-zone-center frequencies of MX series are more in line with experimental data. Furthermore, Phonon velocities are obtained using phonon spectra, and anisotropic phonon group velocities are responsible for their anisotropic lattice thermal conductivity. Additionally, thermodynamic properties are also predicted using the calculated phonon density of states. The results are in good agreement with available experimental values. We expect our work can provide more information for further experimental studies.

  12. Analysis of the effects of curvature and thickness on elastic wave velocity in cornea-like structures by finite element modeling and optical coherence elastography

    Science.gov (United States)

    Han, Zhaolong; Li, Jiasong; Singh, Manmohan; Aglyamov, Salavat R.; Wu, Chen; Liu, Chih-hao; Larin, Kirill V.

    2015-06-01

    Wave models that have been used to extract the biomechanical properties of the cornea from the propagation of an elastic wave are based on an assumption of thin-plate geometry. However, this assumption does not account for the effects of corneal curvature and thickness. This study conducts finite element (FE) simulations on four types of cornea-like structures as well as optical coherence elastography (OCE) experiments on contact lenses and tissue-mimicking phantoms to investigate the effects of curvature and thickness on the group velocity of an elastic wave. The elastic wave velocity as determined by FE simulations and OCE of a spherical shell section decreased from ˜2.8 m/s to ˜2.2 m/s as the radius of curvature increased from 19.1 mm to 47.7 mm and increased from ˜3.0 m/s to ˜4.1 m/s as the thickness of the agar phantom increased from 1.9 mm to 5.6 mm. Both the FE simulation and OCE results confirm that the group velocity of the elastic wave decreases with radius of curvature but increases with thickness. These results demonstrate that the effects of the curvature and thickness must be considered in the further development of accurate wave models for reconstructing biomechanical properties of the cornea.

  13. Effect of grazing flow on structural-acoustic response of an elastic plate with sound in a duct

    Science.gov (United States)

    Manchakattil Sucheendran, Mahesh

    The design of supersonic and hypersonic vehicles involves the challenging task of designing thin panels that can withstand severe unsteady pressure and thermal loads. A good understanding and accurate prediction of the coupled structural-acoustic response of thin panels subjected to sound waves are key elements of this design process. Due to the cost of in-flight testing, the experimental assessment of the structural-acoustic response of skin panels is usually conducted in ground-based facilities consisting of a duct in which acoustic waves propagate at grazing incidence with skin panels mounted along the duct walls. A key limitation of such facility is the absence of flow, the impact of which on the structural-acoustic response of the skin panel is still poorly understood. To shed some insight on this key contribution, this analytical and numerical study focuses on the structural-acoustic interaction of sound with a thin elastic plate mounted flush on a wall in a rectangular duct in the presence of a uniform mean subsonic and supersonic flow. A linear, time-harmonic theory based on modal descriptions of the plate velocity and duct acoustic fields is first developed. The theory includes the effect of uniform mean flow in the duct and clamped and simply-supported boundary conditions for the plate. The sound radiated by the plate is calculated using Doak's theory [22], extended in this work to account for subsonic and supersonic uniform mean flow in the duct, and verified using the numerical solver. The theoretical model provides important insight on the effect of flow in the duct on the coupled response of the plate. Four metrics characterizing the coupled response are considered: the deviation of the peak response frequency from the in vacuo natural frequency of plate, the amplitude of the peak response, the effective acoustic damping of the plate, and the plate modal coupling through the duct acoustic field. The theory is extended to estimate the onset of

  14. Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe2VAl and Fe2VGa

    DEFF Research Database (Denmark)

    Kanchana, V.; Vaitheeswaran, G.; Ma, Yanming

    2009-01-01

    The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe2VAl and Fe2VGa are computed using density functional and density-functional perturbation theory within the generalized-gradient approximation. The calculated equilibrium lattice constants...

  15. Imaging of lactic acid bacteria with AFM-elasticity and adhesion maps and their relationship to biological and structural data

    Energy Technology Data Exchange (ETDEWEB)

    Schaer-Zammaretti, Prisca; Ubbink, Job

    2003-10-15

    The adhesion of lactic acid bacteria to the intestinal epithelium is one of the most important factors determining probiotic ability of a bacterial strain. Studying bacterial adhesion requires knowledge of the structure and properties of the bacterial surface, which can be studied by atomic force microscopy under native conditions. The observation of the surface topography of bacteria from the species Lactobacillus crispatus, L. helveticus and L. johnsonii shows major differences between bacteria having a crystalline-like protein layer as part of the cell wall and those without such layers. Force volume images calculated into elasticity and adhesion force maps of different bacterial strains show that L. crispatus and L. helveticus have a surface with a homogeneous stiffness with no adhesion events. This is most likely caused by the S-layer, which completely covers the surface of the bacteria. We infer that the absence of adhesion peaks is caused by the semi-crystalline character of such protein layers, in agreement with the results obtained from electron microscopy. Analysis of a number of L. johnsonii strains shows that these bacteria have surface properties which strongly differ from the L. crispatus and L. helveticus strains. For L. johnsonii DMS20533 and L. johnsonii ATCC33200 high adhesion forces are observed, which can be related to a surface rich in polysaccharides. L. johnsonii ATCC332 has lower adhesion forces compared to the other two and, furthermore, the surface topography shows depressions. We suppose that this strain has a surface pattern consisting of crystalline-like proteins alternating with polysaccharide-rich domains. The wide variety in surface properties of lactobacilli could well have wide-ranging implications for food processing and for health benefits.

  16. Ab initio study of the structural and elastic properties of spinels MgX2O4(X = Al, Ga, In) under pressure

    Science.gov (United States)

    Bouhemadou, A.; Khenata, R.; Zerarga, F.

    2007-03-01

    We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of spinel compounds: MgAl2O4, MgGa2O4 and MgIn2O4. The results are in agreement with the available experimental data and other theoretical calculations.

  17. Anisotropic elastic plates

    CERN Document Server

    Hwu, Chyanbin

    2010-01-01

    As structural elements, anisotropic elastic plates find wide applications in modern technology. The plates here are considered to be subjected to not only in plane load but also transverse load. In other words, both plane and plate bending problems as well as the stretching-bending coupling problems are all explained in this book. In addition to the introduction of the theory of anisotropic elasticity, several important subjects have are discussed in this book such as interfaces, cracks, holes, inclusions, contact problems, piezoelectric materials, thermoelastic problems and boundary element a

  18. Hybrid elastic solids

    KAUST Repository

    Lai, Yun

    2011-06-26

    Metamaterials can exhibit electromagnetic and elastic characteristics beyond those found in nature. In this work, we present a design of elastic metamaterial that exhibits multiple resonances in its building blocks. Band structure calculations show two negative dispersion bands, of which one supports only compressional waves and thereby blurs the distinction between a fluid and a solid over a finite frequency regime, whereas the other displays super anisotropy-in which compressional waves and shear waves can propagate only along different directions. Such unusual characteristics, well explained by the effective medium theory, have no comparable analogue in conventional solids and may lead to novel applications. © 2011 Macmillan Publishers Limited. All rights reserved.

  19. Equilibrium and Orientation in Cephalopods.

    Science.gov (United States)

    Budelmann, Bernd-Ulrich

    1980-01-01

    Describes the structure of the equilibrium receptor system in cephalopods, comparing it to the vertebrate counterpart--the vestibular system. Relates the evolution of this complex system to the competition of cephalopods with fishes. (CS)

  20. Structural, electronic, elastic and magnetic properties of RuFe{sub 3}N and OsFe{sub 3}N: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Puvaneswari, S. [Department of Physics, E.M.G. Yadava Women’s College, Madurai, Tamilnadu-625014 (India); Priyanga, G. Sudha; Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com; Santhosh, M. [Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)

    2015-06-24

    The structural, electronic, elastic and magnetic properties of the perovskite structure of RuFe{sub 3}N, and OsFe{sub 3}N have been reported using the VASP within the gradient generalized approximation. Total energy calculations are performed using both spin and non-spin polarized calculations and it is found that, at ambient pressure both RuFe{sub 3}N and OsFe{sub 3}N are stable in ferromagnetic phase. The electronic structure reveals that both RuFe{sub 3}N and OsFe{sub 3}N are metallic in nature at ambient pressure.

  1. First-principles study on the structure, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Y. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Zheng, W.T., E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Guan, W.M.; Zhang, K.H. [State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106 (China); Fan, X.F. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)

    2013-11-15

    The structural formation, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C{sub 22} for these compounds is almost two times bigger than the C{sub 11} and C{sub 33}. The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}, and the Poisson's ratio and B/G ratio of TMB{sub 4} follow the order of CrB{sub 4}structure. Display Omitted - Highlights: • The intrinsic hardness of CrB{sub 4} and ReB{sub 4} is bigger than 40 GPa. • The hardness of TMB{sub 4} is calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}. • The trend of hardness for TMB{sub 4} is consistent with the variation of elastic modulus. • The C{sub 22} value of TMB{sub 4} is bigger than that of C{sub 11} and C{sub 33}. • The high hardness of TMB{sub 4} is originated from the B–B bonds cage.

  2. Beltrami stress fields in an elastic body

    Science.gov (United States)

    Aristov, S. N.; Keller, I. E.

    2016-07-01

    It is proposed to search for solutions to the equation of continuum equilibrium satisfying additionally the Beltrami tensor equation, which describes self-transformation of a solenoidal field and is well-known in hydrodynamics for the velocity vector field; however, it has apparently still not been considered for tensor fields. A series of localized stress distributions twisting the material continuum are obtained as well as the stress distribution in the form of periodic structures in the space caused by the regular distribution of incompatible plastic deformation in an elasto-plastic solid. The obtained solutions are not known in the theory of elasticity and represent a certain interest in connection with the description of defects in a solid.

  3. Phase-field-crystal models and mechanical equilibrium.

    Science.gov (United States)

    Heinonen, V; Achim, C V; Elder, K R; Buyukdagli, S; Ala-Nissila, T

    2014-03-01

    Phase-field-crystal (PFC) models constitute a field theoretical approach to solidification, melting, and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain elastic excitations associated with strain in crystalline bodies. However, instabilities that are diffusively driven towards equilibrium are often orders of magnitude slower than the dynamics of the elastic excitations, and are thus not included in the standard PFC model dynamics. We derive a method to isolate the time evolution of the elastic excitations from the diffusive dynamics in the PFC approach and set up a two-stage process, in which elastic excitations are equilibrated separately. This ensures mechanical equilibrium at all times. We show concrete examples demonstrating the necessity of the separation of the elastic and diffusive time scales. In the small-deformation limit this approach is shown to agree with the theory of linear elasticity.

  4. Linearized formulation for fluid-structure interaction: Application to the linear dynamic response of a pressurized elastic structure containing a fluid with a free surface

    Science.gov (United States)

    Schotté, J.-S.; Ohayon, R.

    2013-05-01

    To control the linear vibrations of structures partially filled with liquids is of prime importance in various industries such as aerospace, naval, civil and nuclear engineering. It is proposed here to investigate a linearized formulation adapted to a rational computation of the vibrations of such coupled systems. Its particularity is to be fully Lagrangian since it considers the fluid displacement field with respect to a static equilibrium configuration as the natural variable describing the fluid motion, as classically done in structural dynamics. As the coupled system considered here is weakly damped in the low frequency domain (low modal density), the analysis of the vibrations of the associated undamped conservative system constitutes the main objective of this paper. One originality of the present formulation is to take into account the effect of the pressurization of the tank on the dynamics of the system, particularly in the case of a compressible liquid. We propose here a new way of deriving the linearized equations of the coupled problem involving a deformable structure and an inner inviscid liquid with a free surface. A review of the classical case considering a heavy incompressible liquid is followed by an application to the new case involving a light compressible liquid. A solution procedure in the frequency domain is proposed and a numerical discretization using the finite element method is discussed. In order to reduce the computational costs, an appropriate reduced order matrix model using modal synthesis approach is also presented.

  5. An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu{sub 7}In{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Ching-Feng [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Cheng, Hsien-Chie, E-mail: hccheng@fcu.edu.tw [Department of Aerospace and Systems Engineering, Feng Chia University, Taichung 40724, Taiwan (China); Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

    2016-05-01

    First principles density functional theory calculations within the generalized gradient approximation are performed to comprehensively study the structural, elastic, electronic and thermodynamic properties of triclinic single and polycrystalline Cu{sub 7}In{sub 3}. The polycrystalline elastic properties are predicted using the Voigt–Reuss–Hill approximation and the thermodynamic properties are evaluated based on the quasi-harmonic Debye model. Their temperature, hydrostatic pressure or crystal orientation dependences are also addressed, and the predicted physical properties are compared with the literature experimental and theoretical data and also with those of three other Cu–In compounds, i.e., CuIn, Cu{sub 2}In and Cu{sub 11}In{sub 9}. The present calculations show that in addition to being a much better conductor compared to Cu{sub 2}In and Cu{sub 11}In{sub 9}, Cu{sub 7}In{sub 3} crystal reveals weak elastic anisotropy, high ductility and low stiffness, and tends to become more elastically isotropic at very high hydrostatic pressure. Moreover, the Cu{sub 7}In{sub 3} holds the largest high-temperature heat capacity among the four Cu–In compounds. - Highlights: • The physical property of Cu{sub 7}In{sub 3} is reported by first-principles calculations. • Pressure effect on the physical property of Cu{sub 7}In{sub 3} is presented. • The calculated lattice constants of Cu{sub 7}In{sub 3} agree well with the experimental data. • Cu{sub 7}In{sub 3} tends to become more elastically isotropic at very high pressure. • The heat capacity of Cu{sub 7}In{sub 3} is much larger than that of CuIn, Cu{sub 2}In and Cu{sub 11}In{sub 9}.

  6. First-principles calculations of the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2)

    Science.gov (United States)

    Wen, Xiangli; Liang, Yuxuan; Bai, Pengpeng; Luo, Bingwei; Fang, Teng; Yue, Luo; An, Teng; Song, Weiyu; Zheng, Shuqi

    2017-11-01

    The thermodynamic properties of Fe-S compounds with different crystal structure are very different. In this study, the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2) were investigated by first-principles calculations. Examination of the electronic density of states shows that mackinawite (FeS) is metallic and that pyrite (FeS2) is a semiconductor with a band gap of Eg = 1.02 eV. Using the stress-strain method, the elastic properties including the bulk modulus and shear modulus were derived from the elastic Cij data. Density functional perturbation theory (DFPT) calculations within the quasi-harmonic approximation (QHA) were used to calculate the thermodynamic properties, and the two Fe-S compounds are found to be dynamically stable. The isothermal bulk modulus, thermal expansion coefficient, heat capacities, Gibbs free energy and entropy of the Fe-S compounds are obtained by first-principles phonon calculations. Furthermore, the temperature of the mackinawite (FeS) ⟶ pyrite (FeS2) phase transition at 0 GPa was predicted. Based on the calculation results, the model for prediction of Fe-S compounds in the Fe-H2S-H2O system was improved.

  7. Critical response of 2DOF elastic-plastic building structures under double impulse as substitute of near-fault ground motion

    Directory of Open Access Journals (Sweden)

    Ryo eTaniguchi

    2016-02-01

    Full Text Available The double impulse is introduced as a substitute of the fling-step near-fault ground motion and a critical elastic-plastic response of a 2DOF (two-degree-of-freedom building structure under the ‘critical double impulse’ is evaluated. Since only the free-vibration appears under such double impulse, the energy balance approach plays an important and essential role in the derivation of the solution of a complicated elastic-plastic critical response. It is shown that the critical timing of the double impulse is characterized by the timing of the second impulse at the zero story shear force in the first story. This timing guarantees the maximum energy input by the second impulse which causes the maximum plastic deformation after the second impulse. Because the response of 2DOF elastic-plastic building structures is quite complicated due to the phase difference between two masses compared to SDOF models for which a closed-form critical response can be derived, the upper bound of the critical response is introduced by using the convex model.

  8. 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.

  9. Impact of molecular structure on the lubricant squeeze-out between curved surfaces with long range elasticity

    DEFF Research Database (Denmark)

    Tartaglino, Ugo; Sivebæk, Ion Marius; Persson, B N J

    2006-01-01

    The properties of butane (C4H10) lubricants confined between two approaching solids are investigated by a model that accounts for the curvature and elastic properties of the solid surfaces. We consider the linear n-butane and the branched isobutane. For the linear molecule, well defined molecular...

  10. Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

    Directory of Open Access Journals (Sweden)

    Chelli S.

    2015-12-01

    Full Text Available The structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys have been investigated using the full-potential (linearized augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The dependence of the lattice parameters, bulk modulus and band gap on the composition x was analyzed. Deviation of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence (LCD was observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger et al. The thermodynamic stability of BaxSr1−xS alloy was investigated by calculating the excess enthalpy of mixing, ΔHm and the calculated phase diagram showed a broad miscibility gap with a critical temperature.

  11. Equilibrium approach in the derivation of differential equations for ...

    African Journals Online (AJOL)

    In this paper, the differential equations of Mindlin plates are derived from basic principles by simultaneous satisfaction of the differential equations of equilibrium, the stress-strain laws and the strain-displacement relations for isotropic, homogenous linear elastic materials. Equilibrium method was adopted in the derivation.

  12. Structural and elastic properties under pressure effect of the cubic antiperovskite compounds ANCa{sub 3} (A = P, As, Sb, and Bi)

    Energy Technology Data Exchange (ETDEWEB)

    Haddadi, K. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria)], E-mail: haddadi_khelifa@yahoo.fr; Bouhemadou, A.; Louail, L.; Maabed, S.; Maouche, D. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria)

    2009-04-27

    Using first-principles density functional calculations, the effect of high pressures, up to 40 GPa, on the structural and elastic properties of ANCa{sub 3}, with A = P, As, Sb, and Bi, were studied by means of the pseudo-potential plane-waves method. Calculations were performed within the local density approximation and the generalized gradient approximation for exchange-correlation effects. The lattice constants are in good agreement with the available results. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus, Poisson's ratio and Lame's constants for ideal polycrystalline ANCa{sub 3} aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that ANCa{sub 3} compounds are brittle in nature. We estimated the Debye temperature of ANCa{sub 3} from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of PNCa{sub 3}, AsNCa{sub 3}, SbNCa{sub 3}, and BiNCa{sub 3} compounds, and it still awaits experimental confirmation.

  13. Ab initio study of the structural, electronic, elastic and thermal properties of RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) intermetallic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Miloud Abid, O.; Yakoubi, A. [Laboratoire d’Etudes des Matériaux et Instrumentations Expérimentales, Université Djilali Liabes de Sidi Bel-Abbes, 22000 (Algeria); Tadjer, A. [Modeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Murtaza, G. [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Azam, Sikander [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

    2014-12-15

    Highlights: • The calculated structural parameters of RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds are found in good agreement with the experimental data. • The structural and band structure calculation reveals that these compounds are ferromagnetic brittle metals. • The elastic and thermodynamic properties for the herein studied compounds are investigated for the first time. - Abstract: Intermetallic RMn{sub 2}Ge{sub 2} ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analysis of the density of states (DOS) profile illustrates the conducting nature of these intermetallic compounds; with a predominantly contribution from the R and Mn-d states. At ambient conditions, calculations for elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 44}, C{sub 33} and C{sub 66}) are also performed, which point to their brittle character. In addition, the quasi harmonic Debye model was used to predict the thermal properties, together with relative expansion coefficients and heat capacity.

  14. King post truss as a motif for internal structure of (meta)material with controlled elastic properties

    Science.gov (United States)

    Turco, Emilio; Giorgio, Ivan; Misra, Anil; dell'Isola, Francesco

    2017-10-01

    One of the most interesting challenges in the modern theory of materials consists in the determination of those microstructures which produce, at the macro-level, a class of metamaterials whose elastic range is many orders of magnitude wider than the one exhibited by `standard' materials. In dell'Isola et al. (2015 Zeitschrift für angewandte Mathematik und Physik 66, 3473-3498. (doi:10.1007/s00033-015-0556-4)), it was proved that, with a pantographic microstructure constituted by `long' micro-beams it is possible to obtain metamaterials whose elastic range spans up to an elongation exceeding 30%. In this paper, we demonstrate that the same behaviour can be obtained by means of an internal microstructure based on a king post motif. This solution shows many advantages: it involves only microbeams; all constituting beams are undergoing only extension or compression; all internal constraints are terminal pivots. While the elastic deformation energy can be determined as easily as in the case of long-beam microstructure, the proposed design seems to have obvious remarkable advantages: it seems to be more damage resistant and therefore to be able to have a wider elastic range; it can be realized with the same three-dimensional printing technology; it seems to be less subject to compression buckling. The analysis which we present here includes: (i) the determination of Hencky-type discrete models for king post trusses, (ii) the application of an effective integration scheme to a class of relevant deformation tests for the proposed metamaterial and (iii) the numerical determination of an equivalent second gradient continuum model. The numerical tools which we have developed and which are presented here can be readily used to develop an extensive measurement campaign for the proposed metamaterial.

  15. Non-equilibrium supramolecular polymerization.

    Science.gov (United States)

    Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J; de Greef, Tom F A; Hermans, Thomas M

    2017-09-18

    Supramolecular polymerization has been traditionally focused on the thermodynamic equilibrium state, where one-dimensional assemblies reside at the global minimum of the Gibbs free energy. The pathway and rate to reach the equilibrium state are irrelevant, and the resulting assemblies remain unchanged over time. In the past decade, the focus has shifted to kinetically trapped (non-dissipative non-equilibrium) structures that heavily depend on the method of preparation (i.e., pathway complexity), and where the assembly rates are of key importance. Kinetic models have greatly improved our understanding of competing pathways, and shown how to steer supramolecular polymerization in the desired direction (i.e., pathway selection). The most recent innovation in the field relies on energy or mass input that is dissipated to keep the system away from the thermodynamic equilibrium (or from other non-dissipative states). This tutorial review aims to provide the reader with a set of tools to identify different types of self-assembled states that have been explored so far. In particular, we aim to clarify the often unclear use of the term "non-equilibrium self-assembly" by subdividing systems into dissipative, and non-dissipative non-equilibrium states. Examples are given for each of the states, with a focus on non-dissipative non-equilibrium states found in one-dimensional supramolecular polymerization.

  16. Nonlinear Elasticity

    Science.gov (United States)

    Fu, Y. B.; Ogden, R. W.

    2001-05-01

    This collection of papers by leading researchers in the field of finite, nonlinear elasticity concerns itself with the behavior of objects that deform when external forces or temperature gradients are applied. This process is extremely important in many industrial settings, such as aerospace and rubber industries. This book covers the various aspects of the subject comprehensively with careful explanations of the basic theories and individual chapters each covering a different research direction. The authors discuss the use of symbolic manipulation software as well as computer algorithm issues. The emphasis is placed firmly on covering modern, recent developments, rather than the very theoretical approach often found. The book will be an excellent reference for both beginners and specialists in engineering, applied mathematics and physics.

  17. Lupin alkaloids Part IV. The influence of some structural factors on the conformational equilibrium in bis-quinolizidine systems

    Science.gov (United States)

    Wysocka, Waleria; Brukwicki, Tadeusz

    1992-01-01

    13C NMR and IR spectra of minor alkaloids of Lupinus albus such as multiflorine ( I), 13α-hydroxymultiflorine ( IV) and their monoperchlorates, 13α-hydroxy-5-dehydromultiflorine ( V) and 5-dehydromultiflorine ( VI) were taken. I and IV in CDCl 3, their monoperchlorates in CD 3CN and V in CD 3OD solution occur in conformational equilibrium. The share of the conformation with a boat ring C in I is about 74%, in IV 67%, in I · HClO 4 20%, in IV·HClO 43% and in V 3%. The change in conformational preference results mainly from a decreasing destabilization of the conformation with a chair ring C caused by an increase in the distance between the interacting hydrogen atom pairs 5α-17α, 8β-12β, 12β-17β and 14β-17β, due to protonation induced lengthening of the N (16)-C α bonds. VI and most of the molecules of V remain in solution in conformation with a chair ring C. This conformation in V and VI is less destabilized than in I and IV because of a lower steric hindrance for the chair ring C, as a consequence of the planarity of ring A and a part of fragment B and because of the absence of the 5α-17α interaction.

  18. Synergistic effects from graphene and carbon nanotubes endow ordered hierarchical structure foams with a combination of compressibility, super-elasticity and stability and potential application as pressure sensors

    Science.gov (United States)

    Kuang, Jun; Dai, Zhaohe; Liu, Luqi; Yang, Zhou; Jin, Ming; Zhang, Zhong

    2015-05-01

    Nanostructured carbon material based three-dimensional porous architectures have been increasingly developed for various applications, e.g. sensors, elastomer conductors, and energy storage devices. Maintaining architectures with good mechanical performance, including elasticity, load-bearing capacity, fatigue resistance and mechanical stability, is prerequisite for realizing these functions. Though graphene and CNT offer opportunities as nanoscale building blocks, it still remains a great challenge to achieve good mechanical performance in their microarchitectures because of the need to precisely control the structure at different scales. Herein, we fabricate a hierarchical honeycomb-like structured hybrid foam based on both graphene and CNT. The resulting materials possess excellent properties of combined high specific strength, elasticity and mechanical stability, which cannot be achieved in neat CNT and graphene foams. The improved mechanical properties are attributed to the synergistic-effect-induced highly organized, multi-scaled hierarchical architectures. Moreover, with their excellent electrical conductivity, we demonstrated that the hybrid foams could be used as pressure sensors in the fields related to artificial skin.Nanostructured carbon material based three-dimensional porous architectures have been increasingly developed for various applications, e.g. sensors, elastomer conductors, and energy storage devices. Maintaining architectures with good mechanical performance, including elasticity, load-bearing capacity, fatigue resistance and mechanical stability, is prerequisite for realizing these functions. Though graphene and CNT offer opportunities as nanoscale building blocks, it still remains a great challenge to achieve good mechanical performance in their microarchitectures because of the need to precisely control the structure at different scales. Herein, we fabricate a hierarchical honeycomb-like structured hybrid foam based on both graphene and

  19. Assessment on the structural, elastic and electronic properties of Nb3Ir and Nb3Pt: A first-principles study

    Directory of Open Access Journals (Sweden)

    Xianfeng Li

    2017-06-01

    Full Text Available The pressure dependent behaviors on the structural, elastic and electronic properties of the A15 structure Nb3Ir and Nb3Pt were studied using first-principles calculations based on the density functional theory within generalized gradient approximation and local density approximation methods. Initially, the optimized lattice constants of Nb3Ir and Nb3Pt are consistent with the available experimental and theoretical results. Furthermore, Nb3Ir is found to be more thermodynamically stable than Nb3Pt due to its lower formation enthalpy and higher melting temperature. In addition, the elastic constants of Nb3Ir and Nb3Pt show an increasing tendency, and keep mechanically stable structures under pressures to 40 GPa. Besides, the increasing Cauchy pressures and B/G values have indicated that higher pressures can improve their ductility in both Nb3Ir and Nb3Pt. Finally, the pressure-dependent behaviors on the density of states, Mulliken charges and bond lengths are discussed for both compounds.

  20. Investigation of internal magnetic structures and comparison with two-fluid equilibrium configurations in the multi-pulsing CHI on HIST

    Science.gov (United States)

    Nakayama, T.; Hanao, T.; Hirono, H.; Hyobu, T.; Ito, K.; Matsumoto, K.; Kikuchi, Y.; Fukumoto, N.; Nagata, M.; Kanki, T.

    2012-10-01

    Spherical torus (ST) plasmas have been successfully maintained by Muti-pulsing Coaxial Helicity Injection (M-CHI) on HIST. This research object is to clarify relations between plasma characteristics and magnetic flux amplifications, and to compare magnetic field structures measured in the plasma interior to a flowing equilibrium calculation. Two-dimensional magnetic probe array has been newly introduced nearby the gun muzzle. The initial result shows that the diverter configuration with a single X-point can be formed after a bubble burst process of the plasma. The closed magnetic flux is surrounded by the open magnetic field lines intersecting with the gun electrodes. To evaluate the sustained configurations, we use the two-fluid equilibrium code containing generalized Bernoulli and Grad-Shafranov equations which was developed by L.C. Steinhauer. The radial profiles of plasma flow, density and magnetic fields measured on the midplane of the FC are consistent to the calculation. We also found that the poloidal shear flow generation is attributed to ExB drift and ion diamagnetic drift. In addition, we will study temporal behaviors of impurity lines such as OV and OVI during the flux amplification by VUV spectroscopic measurements.

  1. Dynamic elastic Cournot-Nash principle with memory term

    Science.gov (United States)

    Barbagallo, Annamaria

    2013-10-01

    In the paper we consider the dynamic elastic oligopolistic market equilibrium problem in presence of production excesses and show the equivalence between the generalized Cournot-Nash principle and a quasi-variational inequality. Moreover, we present existence and regularity results for equilibrium solutions. Finally, we introduce a long term memory in order to take into account the delay effects in the noncooperative market.

  2. Structure, elastic stiffness, and hardness of Os 1- xRu xB 2 solid solution transition-metal diborides

    KAUST Repository

    Kanoun, Mohammed

    2012-05-31

    On the basis of recent experiments, the solid solution transition-metal diborides were proposed to be new ultra-incompressible hard materials. We investigate using density functional theory based methods the structural and mechanical properties, electronic structure, and hardness of Os 1-xRu xB 2 solid solutions. A difference in chemical bonding occurs between OsB 2 and RuB 2 diborides, leading to significantly different elastic properties: a large bulk, shear moduli, and hardness for Os-rich diborides and relatively small bulk, shear moduli, and hardness for Ru-rich diborides. The electronic structure and bonding characterization are also analyzed as a function of Ru-dopant concentration in the OsB 2 lattice. © 2012 American Chemical Society.

  3. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Energy Technology Data Exchange (ETDEWEB)

    Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)

    2015-01-15

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.

  4. 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.

  5. Independency of Elasticity on Residual Stress of Room Temperature Rolled Stainless Steel 304 Plates for Structure Materials

    Directory of Open Access Journals (Sweden)

    Parikin Parikin

    2015-12-01

    Full Text Available Mechanical strengths of materials are widely expected in general constructions of any building. These properties depend on its formation (cold/hot forming during fabrication. This research was carried out on cold-rolled stainless steel (SS 304 plates, which were deformed to 0, 34, 84, and 152% reduction in thickness. The tests were conducted using Vickers method. Ultra micro indentation system (UMIS 2000 was used to determine the mechanical properties of the material, i.e.: hardness, modulus elasticity, and residual stresses. The microstructures showed lengthening outcropping due to stress corrosion cracking for all specimens. It was found that the tensile residual stress in a specimen was maximum, reaching 442 MPa, for a sample reducing 34% in thickness and minimum; and about 10 MPa for a 196% sample. The quantities showed that the biggest residual stress caused lowering of the proportional limit of material in stress-strain curves. The proportional modulus elasticity varied between 187 GPa and of about 215 GPa and was free from residual stresses.

  6. Intrinsically polarized elastic metamaterial

    Science.gov (United States)

    Bilal, Osama; Suesstrunk, Roman; Huber, Sebastian; Daraio, Chiara

    Mechanical metamaterials, with periodically repeating basic building blocks in space, expand the envelope of possible properties of matter. Metamaterials harness their effective properties through structure rather than chemical composition. Successful implementations of such materials enabled the realization of ultrastiff-utralight materials, negative Poisson ratio materials, and fluid-like solids. In this work, we theoretically analyze and experimentally implement a new design principle for mechanical metamaterials. By combining states of self-stress, topological invariants and additive manufacturing techniques, we realize a new class of three-dimensional mechanical metamaterials with polar elasticity. The fabricated specimens show, at two of its opposing faces along the same axis, an asymmetric elastic response (i.e., soft on one face and harder on the other). We design our lattice to retain angular dependency to a perpendicular load, providing a direct experimental observation of nodal Weyl lines.

  7. Theoretical investigation of the electronic structure, optical, elastic and thermodynamics properties of a newly binary boron nitride (T-B{sub 3}N{sub 3})

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Shibo, E-mail: zsb@cdut.edu.cn [Network and Educational Technology Center, Chengdu University of Technology, Chengdu 610059 (China); Long, Jianping [College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, Chengdu 610059 (China)

    2015-02-15

    The ultrasoft pseudopotential planewave (UPPW) within density functional theory (DFT) has been used to investigate the electronic structure, optical, elastic and thermodynamics properties of newly binary boron nitride (T-B{sub 3}N{sub 3}). The calculated lattice parameters are in good agreement with previous theoretical results and deviated are less than 0.4%. The electronic structure showed that the T-B{sub 3}N{sub 3} is metallic, and the optical spectra exhibit a noticeable anisotropy. The static dielectric constants, optical permittivity constants and the elastic properties are calculated. From our results, we observe that T-B{sub 3}N{sub 3} is mechanically unstable and ductile. The entropy, enthalpy, free energy, heat capacity and Debye temperature of T-B{sub 3}N{sub 3} was obtained. Up to now, there are no available experimental data about those properties. The results obtained in the present paper could provide important reference data for future studies.

  8. First-principles study of structural phase transition, electronic, elastic and thermodynamic properties of C15-type Laves phase TiCr2 under pressure

    Science.gov (United States)

    He, Li-Zhi; Zhu, Jun; Zhang, Lin

    2018-02-01

    Phase transition of TiCr2 in C15 (MgCu2), C36 (MgNi2), C14 (MgZn2) structures have been studied by using the projector augmented wave method. It is found that C15-type is the most stable structure, which agrees with the results of Chen et al. At 0 K, the phase boundary of C15 to C36 is 207.79 GPa, and the phase transition from C36 to C14 is 265.61 GPa. Both the transition pressures decrease with increasing temperature. Phonon dispersion and elastic constants are calculated and found that C15-type TiCr2 is mechanically stable according to the elastic stability criteria and phonon dispersion analysis. Moreover, the pressure and temperature dependence of the specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is consistent with the report of A. sari et al., however, it is far from the results of B. Mayer et al. and Chen et al.

  9. Synergistic effects from graphene and carbon nanotubes endow ordered hierarchical structure foams with a combination of compressibility, super-elasticity and stability and potential application as pressure sensors.

    Science.gov (United States)

    Kuang, Jun; Dai, Zhaohe; Liu, Luqi; Yang, Zhou; Jin, Ming; Zhang, Zhong

    2015-01-01

    Nanostructured carbon material based three-dimensional porous architectures have been increasingly developed for various applications, e.g. sensors, elastomer conductors, and energy storage devices. Maintaining architectures with good mechanical performance, including elasticity, load-bearing capacity, fatigue resistance and mechanical stability, is prerequisite for realizing these functions. Though graphene and CNT offer opportunities as nanoscale building blocks, it still remains a great challenge to achieve good mechanical performance in their microarchitectures because of the need to precisely control the structure at different scales. Herein, we fabricate a hierarchical honeycomb-like structured hybrid foam based on both graphene and CNT. The resulting materials possess excellent properties of combined high specific strength, elasticity and mechanical stability, which cannot be achieved in neat CNT and graphene foams. The improved mechanical properties are attributed to the synergistic-effect-induced highly organized, multi-scaled hierarchical architectures. Moreover, with their excellent electrical conductivity, we demonstrated that the hybrid foams could be used as pressure sensors in the fields related to artificial skin.

  10. Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

    Science.gov (United States)

    Erum, Nazia; Iqbal, Muhammad Azhar

    2017-11-01

    The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

  11. Shape characteristics of equilibrium and non-equilibrium fractal clusters.

    Science.gov (United States)

    Mansfield, Marc L; Douglas, Jack F

    2013-07-28

    It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other

  12. Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.

    Science.gov (United States)

    Puzzarini, Cristina; Cazzoli, Gabriele; López, Juan Carlos; Alonso, José Luis; Baldacci, Agostino; Baldan, Alessandro; Stopkowicz, Stella; Cheng, Lan; Gauss, Jürgen

    2012-07-14

    Supported by accurate quantum-chemical calculations, the rotational spectra of the mono- and bi-deuterated species of fluoroiodomethane, CHDFI and CD(2)FI, as well as of the (13)C-containing species, (13)CH(2)FI, were recorded for the first time. Three different spectrometers were employed, a Fourier-transform microwave spectrometer, a millimeter/submillimter-wave spectrometer, and a THz spectrometer, thus allowing to record a huge portion of the rotational spectrum, from 5 GHz up to 1.05 THz, and to accurately determine the ground-state rotational and centrifugal-distortion constants. Sub-Doppler measurements allowed to resolve the hyperfine structure of the rotational spectrum and to determine the complete iodine quadrupole-coupling tensor as well as the diagonal elements of the iodine spin-rotation tensor. The present investigation of rare isotopic species of CH(2)FI together with the results previously obtained for the main isotopologue [C. Puzzarini, G. Cazzoli, J. C. López, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng, and J. Gauss, J. Chem. Phys. 134, 174312 (2011); G. Cazzoli, A. Baldacci, A. Baldan, and C. Puzzarini, Mol. Phys. 109, 2245 (2011)] enabled us to derive a semi-experimental equilibrium structure for fluoroiodomethane by means of a least-squares fit procedure using the available experimental ground-state rotational constants together with computed vibrational corrections. Problems related to the missing isotopic substitution of fluorine and iodine were overcome thanks to the availability of an accurate theoretical equilibrium geometry (computed at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations).

  13. The Influence of Small Quantities of Oxygen in the Structure, Microstructure, Hardness, Elasticity Modulus and Cytocompatibility of Ti-Zr Alloys for Dental Applications

    Science.gov (United States)

    Vicente, Fábio B.; Correa, Diego R. N.; Donato, Tatiani A. G.; Arana-Chavez, Victor E.; Buzalaf, Marília A. R.; Grandini, Carlos R.

    2014-01-01

    The mechanical properties of Ti alloys are changed significantly with the addition of interstitial elements, such as oxygen. Because oxygen is a strong stabilizer of the α phase and has an effect on hardening in a solid solution, it has aroused great interest in the biomedical area. In this paper, Ti-Zr alloys were subjected to a doping process with small amounts of oxygen. The influence of interstitial oxygen in the structure, microstructure and some selected mechanical properties of interest for use as biomaterial and biocompatibility of the alloys were analyzed. The results showed that in the range of 0.02 wt% to 0.04 wt%, oxygen has no influence on the structure, microstructure or biocompatibility of the studied alloys, but causes hardening of the alloys, increasing the values of the microhardness and causing variation in the elasticity modulus values. PMID:28788473

  14. Elastic Properties of Mantle Minerals

    Science.gov (United States)

    Duffy, T. S.; Stan, C. V.

    2012-12-01

    The most direct information about the interior structure of the Earth comes from seismic wave velocities. Interpretation of seismic data requires an understanding of how sound velocities and elastic properties of minerals vary with pressure, temperature, crystal structure, and composition as well as the role of anelasticity, melts, etc. More generally, elastic moduli are important for understanding many solid-state phenomena including mechanical stability, interatomic interactions, material strength, compressibility, and phase transition mechanisms. The database of mineral elasticity measurements has been growing rapidly in recent years. In this work, we report initial results of an ongoing survey of our current knowledge of mineral elasticity at both ambient conditions and high pressures and temperatures. The analysis is selective, emphasizing single crystal measurements but also incorporating polycrystalline measurements and volume compression data as appropriate. The goal is to synthesize our current understanding of mineral elasticity in terms of structure and composition, and to identify the major remaining needs for experimental and theoretical work. Clinopyroxenes (Cpx) provide an example of our approach. A wide range of clinopyroxene compositions are found geologically and Mg-, Ca-, and Na-rich clinopyroxenes are expected to be important components in the upper mantle. The single-crystal elastic properties of a number of endmember Cpx compositions have been measured and these exhibit a range of ~25% in shear velocity. Those with monovalent cations (spodumene, jadeite) in the M2 site exhibit the highest velocities while Fe-rich (hendenbergit, acmite) compositions have the lowest velocities. The effects on velocity due to a wide range of chemical substitutions can be defined, but there are important discrepancies and omissions in the database. New measurements of omphacites, intermediate diopside-hedenbergite compositions, aegerine/acmite, augite, etc. are

  15. Spatial variation in mandibular bone elastic modulus and its effect on structural bending stiffness: A test case using the Taï Forest monkeys.

    Science.gov (United States)

    Le, Kim N; Marsik, Matthew; Daegling, David J; Duque, Ana; McGraw, William Scott

    2017-03-01

    We investigated how heterogeneity in material stiffness affects structural stiffness in the cercopithecid mandibular cortical bone. We assessed (1) whether this effect changes the interpretation of interspecific structural stiffness variation across four primate species, (2) whether the heterogeneity is random, and (3) whether heterogeneity mitigates bending stress in the jaw associated with food processing. The sample consisted of Taï Forest, Cote d'Ivoire, monkeys: Cercocebus atys, Piliocolobus badius, Colobus polykomos, and Cercopithecus diana. Vickers indentation hardness samples estimated elastic moduli throughout the cortical bone area of each coronal section of postcanine corpus. For each section, we calculated maximum area moment of inertia, Imax (structural mechanical property), under three models of material heterogeneity, as well as spatial autocorrelation statistics (Moran's I, IMORAN ). When the model considered material stiffness variation and spatial patterning, Imax decreased and individual ranks based on structural stiffness changed. Rank changes were not significant across models. All specimens showed positive (nonrandom) spatial autocorrelation. Differences in IMORAN were not significant among species, and there were no discernable patterns of autocorrelation within species. Across species, significant local IMORAN was often attributed to proximity of low moduli in the alveolar process and high moduli in the basal process. While our sample did not demonstrate species differences in the degree of spatial autocorrelation of elastic moduli, there may be mechanical effects of heterogeneity (relative strength and rigidity) that do distinguish at the species or subfamilial level (i.e., colobines vs. cercopithecines). The potential connections of heterogeneity to diet and/or taxonomy remain to be discovered. © 2016 Wiley Periodicals, Inc.

  16. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

    Science.gov (United States)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-01

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

  17. Molecular structural differences between low methoxy pectins induced by pectin methyl esterase II: effects on texture, release and perception of aroma in gels of similar modulus of elasticity.

    Science.gov (United States)

    Kim, Yang; Kim, Young-Suk; Yoo, Sang-Ho; Kim, Kwang-Ok

    2014-02-15

    Six low-methoxy pectins with different degrees of methylesterification and amidation, and molecular weights were used to prepare gels with similar moduli of elasticity by varying the concentrations of pectin and calcium phosphate. Five aroma compounds were added to the gels and their sensory textural properties, release and perception of aromas were investigated. Sensory firmness, springiness, adhesiveness, chewiness and cohesiveness differed according to the gel type, even though the moduli of elasticity were not significantly different (p<0.05). Release and perception of aromas also displayed significant difference according to the gel type (p<0.05). Low-methoxy amidated pectin exhibited the lowest release and perception for all the aroma compounds, while pectin-methylesterase-treated pectin gels exhibited relatively higher aroma release and perception. These results showed that the structural properties of pectins and gelling factors that increase the non-polar character of the gel matrices could decrease the release and perception of aromas in pectin gel systems. Copyright © 2013 Elsevier Ltd. All rights reserved.

  18. Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler: A comparative study

    Energy Technology Data Exchange (ETDEWEB)

    Lantri, T. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bentata, S., E-mail: sam_bentata@yahoo.com [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouadjemi, B.; Benstaali, W. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Abbad, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Zitouni, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria)

    2016-12-01

    Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co{sub 2}MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 µB which is in good agreement with the Slater-Pauling rule. - Highlights: • Each approach gives a half magnetic compound. • EECE gives the largest gap. • Elastic properties show a stiff, ductile and anisotropic material. • Electronic properties are similar for the five approaches. • Total magnetic moment is the same for the five approaches (5 µB).

  19. B3LYP density functional calculations on the ground-state structure, elastic properties, and compression mechanism of α-ZrW2O8

    Science.gov (United States)

    Figueirêdo, C. A.; Perottoni, C. A.

    2007-05-01

    The structure of α-ZrW2O8 was optimized at different pressures and its elastic constants were calculated at the B3LYP density functional level of theory. Overall, the relative stiffnesses of the atomic bonds (and linkages), ranked in terms of bond compressibilities, decrease according to the sequence W-O>Zr⋯W>Zr-O . The tetrahedra around tungsten atoms are found to be much stiffer than the ZrO6 octahedra. These latter are, in fact, more compressible than the α-ZrW2O8 unit cell. The elastic constants calculated in the athermal limit are in excellent agreement with recent experimental results obtained near 0K . The α-ZrW2O8 compression mechanism around W1 and W2 atoms is quite different. While the former can be described essentially in terms of a correlated polyhedral rotation, the latter involves correlated rotation of the first coordination polyhedra and translation of WO4 units downward along the ⟨111⟩ axis. These modes of deformation should bear some resemblance to the low-energy modes responsible for the negative thermal expansion in zirconium tungstate, and thus could give some insight on the microscopic mechanism behind this phenomenon.

  20. Ion exchange equilibrium constants

    CERN Document Server

    Marcus, Y

    2013-01-01

    Ion Exchange Equilibrium Constants focuses on the test-compilation of equilibrium constants for ion exchange reactions. The book first underscores the scope of the compilation, equilibrium constants, symbols used, and arrangement of the table. The manuscript then presents the table of equilibrium constants, including polystyrene sulfonate cation exchanger, polyacrylate cation exchanger, polymethacrylate cation exchanger, polysterene phosphate cation exchanger, and zirconium phosphate cation exchanger. The text highlights zirconium oxide anion exchanger, zeolite type 13Y cation exchanger, and

  1. Faraday wave lattice as an elastic metamaterial

    CERN Document Server

    Domino, L; Patinet, Sylvain; Eddi, A

    2016-01-01

    Metamaterials enable the emergence of novel physical properties due to the existence of an underlying sub-wavelength structure. Here, we use the Faraday instability to shape the fluid-air interface with a regular pattern. This pattern undergoes an oscillating secondary instability and exhibits spontaneous vibrations that are analogous to transverse elastic waves. By locally forcing these waves, we fully characterize their dispersion relation and show that a Faraday pattern presents an effective shear elasticity. We propose a physical mechanism combining surface tension with the Faraday structured interface that quantitatively predicts the elastic wave phase speed, revealing that the liquid interface behaves as an elastic metamaterial.

  2. Faraday wave lattice as an elastic metamaterial.

    Science.gov (United States)

    Domino, L; Tarpin, M; Patinet, S; Eddi, A

    2016-05-01

    Metamaterials enable the emergence of novel physical properties due to the existence of an underlying subwavelength structure. Here, we use the Faraday instability to shape the fluid-air interface with a regular pattern. This pattern undergoes an oscillating secondary instability and exhibits spontaneous vibrations that are analogous to transverse elastic waves. By locally forcing these waves, we fully characterize their dispersion relation and show that a Faraday pattern presents an effective shear elasticity. We propose a physical mechanism combining surface tension with the Faraday structured interface that quantitatively predicts the elastic wave phase speed, revealing that the liquid interface behaves as an elastic metamaterial.

  3. Quantity Constrained General Equilibrium

    NARCIS (Netherlands)

    Babenko, R.; Talman, A.J.J.

    2006-01-01

    In a standard general equilibrium model it is assumed that there are no price restrictions and that prices adjust infinitely fast to their equilibrium values.In case of price restrictions a general equilibrium may not exist and rationing on net demands or supplies is needed to clear the markets.In

  4. Infrared spectra of CF(2)=CHD and CF(2)=CD(2): scaled quantum-chemical force fields and an equilibrium structure for 1,1-difluoroethylene.

    Science.gov (United States)

    McKean, Donald C; Law, Mark M; Groner, Peter; Conrad, Andrew R; Tubergen, Michael J; Feller, David; Moore, Michael C; Craig, Norman C

    2010-09-02

    Infrared (IR) spectra in the gas phase are reported for CF(2)=CHD and CF(2)=CD(2) in the region 350-4000 cm(-1). Ab initio calculations of an harmonic force-field and anharmonicity constants have been made with an MP2/aug-cc-pVTZ model. These enable a number of Fermi resonances in each species to be analyzed and a complete set of "observed" harmonic frequencies to be derived. The latter are combined with similar data for CF(2)=CH(2) in a scaling of the model harmonic force field to both anharmonic and harmonic frequencies. Inspection of the scale factors reveals minor defects of the model, evident in the out-of-plane wagging modes and in the CF stretch/CF stretch interaction force constant. Fermi resonance treatments involved in all isotopomers studied are compatible with the overall force-field refinement results. The treatment leaves a small anomaly in the (13)C shift on nu(1). Improved microwave spectra are reported for five isotopic species, and a semiexperimental equilibrium structure for F(2)C=CH(2) is determined and compared favorably with the structure obtained from new high-level ab initio calculations. Centrifugal distortion constants are predicted for the five isotopic species, and those for F(2)C=CH(2) are compared with values fit to microwave spectra.

  5. The photoluminescence response to structural changes of Yb implanted ZnO crystals subjected to non-equilibrium processing

    Science.gov (United States)

    Ratajczak, R.; Prucnal, S.; Guziewicz, E.; Mieszczynski, C.; Snigurenko, D.; Stachowicz, M.; Skorupa, W.; Turos, A.

    2017-02-01

    In this paper, we present the detailed study of optical and structural properties of Yb implanted single ZnO crystals. Hydrothermally grown wurtzite (0001) ZnO crystals were implanted with 150 keV Yb ions to fluencies of 5 × 1014 and 1 × 1015 at/cm2. After ion implantation, two different types of annealing were performed: rapid thermal annealing (RTA) and millisecond range flash lamp annealing (FLA). Crystalline quality, damage recovery, and Yb lattice site location were evaluated by the Channeling Rutherford Backscattering Spectrometry (RBS/c). It is shown that independent of the used annealing technique, defects formed in ZnO during ion implantation can be removed. Upon RTA performed at the temperature higher than 800 °C, strong out-diffusion of implanted Yb atoms and precipitation on the surface takes place. Consequently, the degradation of the photoluminescence (PL) efficiency is observed. The diffusion of implanted Yb during millisecond range FLA does not occur for such experimental conditions. Moreover, FLA treatment for 20 ms leads to the formation of single crystalline ZnO layer with Yb incorporated in the substitutional lattice sites. According to RBS/c and PL data, Yb atoms substituted in the Zn sublattice are predominantly in the 2+ oxidation state. The most intensive PL has been observed after annealing at 800 °C for 20 min which is accompanied with the reduction of Yb substitutional fraction and formation of octahedron Yb-oxygen clusters within ZnO.

  6. Comment on “Structural, elastic, electronic, magnetic and optical properties of RbSrX (C, SI, Ge) half-Heusler compounds”

    Energy Technology Data Exchange (ETDEWEB)

    Jalilian, Jaafar, E-mail: jaafarjalilian@gmail.com [Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Motiepour, Pouria [Electrical Engineering Department, Technical and Vocational University, Kermanshs (Iran, Islamic Republic of)

    2015-12-15

    In a recent article by Ahmad et al. (2015) [1] structural, elastic, electronic, magnetic and optical properties of RbSrX (C, Si, Ge) half-Heusler compounds have been studied by the first principles calculations. After studying this article, we found that there are some physical and computational mistakes in electronic and optical properties sections. In investigating optical properties, they did not consider intraband transitions contribution in complex dielectric function term, while this term has significant effect on optical spectra for half-metallic materials. - Highlights: • The spin up channel is more occupied than the spin down channel. • The intraband transition has remarkable effects on optical properties of half-metallic materials. • The intraband transitions increase reflectance in low energy ranges.

  7. Computational modeling of elastic properties of carbon nanotube/polymer composites with interphase regions. Part I: Micro-structural characterization and geometric modeling

    KAUST Repository

    Han, Fei

    2014-01-01

    A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned. These characteristics include networks/agglomerations of carbon nanotubes and thick polymer interphase regions between the nanotubes and the surrounding matrix. An algorithm is presented to construct three-dimensional geometric models with large amounts of randomly dispersed and aggregated nanotubes. The effects of the distribution of the nanotubes and the thickness of the interphase regions on the concentration of the interphase regions are demonstrated with numerical results. © 2013 Elsevier B.V. All rights reserved.

  8. First-principles study on the structural, elastic and electronic properties of Ti4N3 and Ti6N5 under high pressure

    Science.gov (United States)

    Yang, Ruike; Chai, Bao; Zhu, Chuanshuai; Wei, Qun; Du, Zheng

    2017-12-01

    The structural, elastic and electronic properties of Ti4N3 and Ti6N5 have been systematically studied by first-principles calculations based on density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA). Basic physical properties for Ti4N3 and Ti6N5, such as the lattice constants, the bulk modulus, shear modulus, and elastic constants are calculated. The results show that Ti4N3 and Ti6N5 are mechanically stable under ambient pressure. The phonon dispersion spectra are researched throughout the Brillouin zone via the linear response approach as implemented in the CASTEP code, which indicate the optimized structures are stable dynamically. The Young’s modulus E and Poisson’s ratios ν are also determined within the framework of the Voigt-Reuss-Hill approximation. The analyses show that Ti4N3 is more ductile than Ti6N5 at the same pressure and ductility increases as the pressure increases. Moreover, the anisotropies of the Ti4N3 and Ti6N5 are discussed by the Young’s modulus at different directions, and the results indicate that the anisotropy of the two Ti-N compounds is obvious. The total density of states (TDOS) and partial density of states (PDOS) show that the TDOS of TiN, Ti4N3 and Ti6N5 originate mainly from Ti “d” and N “p” states. The results show that Ti4N3 and Ti6N5 present semimetal character. Pressure makes the level range of DOS significantly extended, for TiN, Ti4N3 and Ti6N5. The TDOS decreases with the pressure rise, at Fermi level.

  9. Isotropy equilibrium of the double woven fabric with cotton face and wool reverse fibrous compositions

    Science.gov (United States)

    Rahnev, I.; Rimini, G.

    2017-10-01

    The equilibrium of the masses and the mechanical properties between the warp and the weft is a determining factor for the quality of the woven fabrics. When the fabric has a multi-layered structure and is designed for protective clothing, the uniform distribution of the elastical resistance acquires a paramount importance for the consumer properties. Isotropy in the sense of absolute equalising of the properties between the base and the weft evaluates the achieved optimum cohesion between the weaving threads and directs the weaving cycle settings. The possible variation of the ratio between the elastic modules of the warp and the weft, depending on the weft spacing and the warp tension, is the basic idea of this article.

  10. Signal propagation in proteins and relation to equilibrium fluctuations.

    Directory of Open Access Journals (Sweden)

    Chakra Chennubhotla

    2007-09-01

    Full Text Available Elastic network (EN models have been widely used in recent years for describing protein dynamics, based on the premise that the motions naturally accessible to native structures are relevant to biological function. We posit that equilibrium motions also determine communication mechanisms inherent to the network architecture. To this end, we explore the stochastics of a discrete-time, discrete-state Markov process of information transfer across the network of residues. We measure the communication abilities of residue pairs in terms of hit and commute times, i.e., the number of steps it takes on an average to send and receive signals. Functionally active residues are found to possess enhanced communication propensities, evidenced by their short hit times. Furthermore, secondary structural elements emerge as efficient mediators of communication. The present findings provide us with insights on the topological basis of communication in proteins and design principles for efficient signal transduction. While hit/commute times are information-theoretic concepts, a central contribution of this work is to rigorously show that they have physical origins directly relevant to the equilibrium fluctuations of residues predicted by EN models.

  11. Non-equilibrium mechanics and dynamics of motor activated gels

    OpenAIRE

    MacKintosh, Fred C.; Levine, Alex J.

    2007-01-01

    The mechanics of cells is strongly affected by molecular motors that generate forces in the cellular cytoskeleton. We develop a model for cytoskeletal networks driven out of equilibrium by molecular motors exerting transient contractile stresses. Using this model we show how motor activity can dramatically increase the network's bulk elastic moduli. We also show how motor binding kinetics naturally leads to enhanced low-frequency stress fluctuations that result in non-equilibrium diffusive mo...

  12. Observed and expected frequencies of structural hemoglobin variants in newborn screening surveys in Africa and the Middle East: deviations from Hardy-Weinberg equilibrium.

    Science.gov (United States)

    Piel, Frédéric B; Adamkiewicz, Thomas V; Amendah, Djesika; Williams, Thomas N; Gupta, Sunetra; Grosse, Scott D

    2016-03-01

    Our objective was to compare observed and expected genotype proportions from newborn screening surveys of structural hemoglobin variants. We conducted a systematic review of newborn screening surveys of hemoglobins S and C in Africa and the Middle East. We compared observed frequencies to those expected assuming Hardy-Weinberg equilibrium (HWE). Significant deviations were identified by an exact test. The fixation index FIS was calculated to assess excess homozygosity. We compared newborn estimates corrected and uncorrected for HWE deviations using demographic data. Sixty samples reported genotype counts for hemoglobin variants in Africa and the Middle East. Observed and expected counts matched in 27%. The observed number of sickle cell anemia (SCA) individuals was higher than expected in 42 samples, reaching significance (P < 0.05) in 24. High FIS values were common across the study regions. The estimated total number of newborns with SCA, corrected based on FIS, was 33,261 annual births instead of 24,958 for the 38 samples across sub-Saharan Africa and 1,109 annual births instead of 578 for 12 samples from the Middle East. Differences between observed and expected genotype frequencies are common in surveys of hemoglobin variants in the study regions. Further research is required to identify and quantify factors responsible for such deviations. Estimates based on HWE might substantially underestimate the annual number of SCA-affected newborns (up to one-third in sub-Saharan Africa and one-half in the Middle East).

  13. Structural phase diagram and equilibrium oxygen partial pressure of YBa2Cu3O6+x

    DEFF Research Database (Denmark)

    Andersen, N.H.; Lebech, B.; Poulsen, H.F.

    1990-01-01

    An experimental technique by which in-situ gas volumetric measurements are carried out on a neutron powder diffractometer, is presented and used for simultaneous studies of oxygen equilibrium partial pressure and the structural phase diagram of YBa2Cu3O6 + x. Experimental data was collected under...... of the ordering of oxygen. Oxygen equilibrium partial pressure shows significant variations with temperature and concentration which indicate that x = 0.15 and x = 0.92 are minimum and maximum oxygen concentrations. Measurements of oxygen in-diffusion flow show relaxation type behaviour: View the MathML source...

  14. Structural phase transition in La2/3Ba1/3MnO3 perovskite: Elastic, magnetic, and lattice anomalies and microscopic mechanism

    Directory of Open Access Journals (Sweden)

    E. Fertman

    2015-07-01

    Full Text Available The temperature dependences of the elastic and magnetic properties of polycrystalline perovskite manganite La2/3Ba1/3MnO3 were studied using ultrasonic and SQUID magnetometer techniques. The minimum of the temperature-dependent sound velocity v(T and corresponding maximum of the decrement δ(T were found in the vicinity of the structural phase transition R 3 ̄ c ↔ I m m a at Ts ∼ 200 K. Large alterations of v and δ indicate a structural phase transition of the soft mode type. A high sensitivity of dc magnetization to a low uniaxial pressure caused by the softening was found in the Ts region. A negative value of the linear thermal expansion coefficient along one of the crystallographic axis was found in the Imma phase near Ts. The proposed microscopic mechanism explains the appearance of the soft mode in the vicinity of the structural phase transition temperature associated with the displacement of the manganese atom from the center of the oxygen octahedron.

  15. A new preconditioner update strategy for the solution of sequences of linear systems in structural mechanics: application to saddle point problems in elasticity

    Science.gov (United States)

    Mercier, Sylvain; Gratton, Serge; Tardieu, Nicolas; Vasseur, Xavier

    2017-12-01

    Many applications in structural mechanics require the numerical solution of sequences of linear systems typically issued from a finite element discretization of the governing equations on fine meshes. The method of Lagrange multipliers is often used to take into account mechanical constraints. The resulting matrices then exhibit a saddle point structure and the iterative solution of such preconditioned linear systems is considered as challenging. A popular strategy is then to combine preconditioning and deflation to yield an efficient method. We propose an alternative that is applicable to the general case and not only to matrices with a saddle point structure. In this approach, we consider to update an existing algebraic or application-based preconditioner, using specific available information exploiting the knowledge of an approximate invariant subspace or of matrix-vector products. The resulting preconditioner has the form of a limited memory quasi-Newton matrix and requires a small number of linearly independent vectors. Numerical experiments performed on three large-scale applications in elasticity highlight the relevance of the new approach. We show that the proposed method outperforms the deflation method when considering sequences of linear systems with varying matrices.

  16. First-principles investigations on structural, elastic, dynamical, and thermal properties of earth-abundant nitride semiconductor CaZn{sub 2}N{sub 2} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Ying-Qin; Liu, Lei; Cheng, Yan [Sichuan Univ. (China). College of Physical Science and Technology; Hu, Cui E. [Chongqing Normal Univ. (China). College of Physics and Electronic Engineering; Cai, Ling-Cang [CAEP, Mianyang (China). National Key Laboratory for Shock Wave and Detonation Physics Research

    2017-04-01

    We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors CaZn{sub 2}N{sub 2} using the generalised gradient approximation (GGA) method. The obtained lattice parameters of CaZn{sub 2}N{sub 2} at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants C{sub ij} together with other derived mechanical properties of CaZn{sub 2}N{sub 2} compound have also been systematically investigated. The results reveal that CaZn{sub 2}N{sub 2} is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the CaZn{sub 2}N{sub 2} compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Γ points together with the atoms that contributed to these vibrations of CaZn{sub 2}N{sub 2}. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0-20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of CaZn{sub 2}N{sub 2} as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grueneisen parameter γ.

  17. Mechanics of finite cracks in dissimilar anisotropic elastic media considering interfacial elasticity

    Science.gov (United States)

    Juan, Pierre-Alexandre; Dingreville, Rémi

    2017-02-01

    Interfacial crack fields and singularities in bimaterial interfaces (i.e., grain boundaries or dissimilar materials interfaces) are considered through a general formulation for two-dimensional (2-D) anisotropic elasticity while accounting for the interfacial structure by means of an interfacial elasticity paradigm. The interfacial elasticity formulation introduces boundary conditions that are effectively equivalent to those for a weakly bounded interface. This formalism considers the 2-D crack-tip elastic fields using complex variable techniques. While the consideration of the interfacial elasticity does not affect the order of the singularity, it modifies the oscillatory effects associated with problems involving interface cracks. Constructive or destructive "interferences" are directly affected by the interface structure and its elastic response. This general formulation provides an insight on the physical significance and the obvious coupling between the interface structure and the associated mechanical fields in the vicinity of the crack tip.

  18. Phase equilibrium engineering

    CERN Document Server

    Brignole, Esteban Alberto

    2013-01-01

    Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. Phase Equilibrium Engineering presents a systematic study and application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design and

  19. Damage Identification of Trusses with Elastic Supports Using FEM and Genetic Algorithm

    Directory of Open Access Journals (Sweden)

    Nam-Il Kim

    2013-01-01

    Full Text Available The computationally efficient damage identification technique for truss structures with elastic supports is proposed based on the force method. To transform the truss with supports into the equivalent free-standing model without supports, the novel zero-length dummy members are employed. General equilibrium equations and kinematic relations, in which the reaction forces and the displacements at the elastic supports are taken into account, are clearly formulated. The compatibility equations, in terms of forces in which the flexibilities of elastic supports are considered, are explicitly presented using the singular value decomposition (SVD technique. Both member and reaction forces are simultaneously and directly obtained. Then, all nodal displacements including constrained nodes are back calculated from the member and reaction forces. Next, the microgenetic algorithm (MGA is used to properly identify the site and the extent of multiple damages in truss structures. In order to verify the superiority of the current study, the numerical solutions are presented for the planar and space truss models with and without elastic supports. The numerical results indicate that the computational effort required by this study is found to be significantly lower than that of the displacement method.

  20. Structural alteration of mouse P450coh by mutation of glycine-207 to proline: spin equilibrium, enzyme kinetics, and heat sensitivity.

    Science.gov (United States)

    Juvonen, R O; Iwasaki, M; Sueyoshi, T; Negishi, M

    1993-08-15

    Mouse cytochrome P450coh is a high-spin haem protein which specifically catalyses coumarin 7-hydroxylase activity. A mutation of Gly-207 to Pro shifts the P450coh completely to the low-spin form, indicating that the sixth axial position of the haem is hexaco-ordinated with a water molecule in the mutant G207P. Moreover, the G207P mutation increases the Km value for coumarin 7-hydroxylase activity 100-fold and the Kd value for coumarin binding 200-fold. Conversely, the mutation decreases the Ki and Kd values 10- and 20-fold respectively when testosterone, a larger molecule, is used as a substrate. The results, therefore, are consistent with an idea that the substrate pocket may be larger in the mutant G207P than in the wild-type cytochrome P-450. A Gly-207 to Ala mutation (G207A) of P450coh (G207A), on the other hand, affects neither the spectral nor the enzymic properties of P450coh. Pro-207, through cis/trans isomerization or formation of a kink, may confer on the G207P a structural alteration of its substrate-haem pocket. Our previous studies [Iwasaki, Juvonen, Lindberg and Negishi (1991) J. Biol. Chem. 266, 3380-3382; Juvonen, Iwasaki and Negishi (1991) J. Biol. Chem. 266, 16431-16435] show that the residue at position 209 in P450coh resides close to the sixth axial position of the haem, and the spin equilibrium of the cytochrome P-450 shifts toward the high-spin state as residue 209 becomes more hydrophobic and larger. A Gly-207 to Pro mutation, therefore, results in the creation of a larger substrate pocket in the mutant cytochrome P-450 by altering the protein structure around residue 209 so that a water molecule and testosterone can be accommodated.

  1. Barrier distributions from elastic scattering

    Energy Technology Data Exchange (ETDEWEB)

    Rowley, N. [Manchester Univ. (United Kingdom). Dept. of Physics]|[Surrey Univ., Guildford (United Kingdom). Dept. of Physics; Timmers, H.; Leigh, J.R.; Masgupta, M.; Hinde, D.J.; Mein, J.C.; Morton, C.R.; Newton, J.O. [Australian National Univ., Canberra, ACT (Australia). Dept. of Nuclear Physics

    1996-01-01

    A new representation of the distribution of potential barriers present in heavy ion reactions is defined in terms of the elastic scattering excitation function. Its validity is demonstrated for the systems {sup 16}0 + {sup 144,} {sup 154}Sm, {sup 186}W, {sup 208}Pb, for which precise measurements have been made. Compared with fusion barrier distributions, which show structures characteristic of collective inelastic couplings, the elastic distributions are less detailed. This appears to be due to couplings to weaker direct reaction channels. 20 refs., 3 figs.

  2. Structural, phase stability, electronic, elastic properties and hardness of IrN{sub 2} and zinc blende IrN: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Zhaobo [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhou, Xiaolong, E-mail: kmzxlong@163.com [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhang, Kunhua [State Key Laboratory of Rare Precious Metals Comprehensive Utilization of New Technologies, Kunming Institute of Precious Metals, Kunming 650106 (China)

    2016-12-15

    First-principle calculations were performed to investigate the structural, phase stability, electronic, elastic properties and hardness of monoclinic structure IrN{sub 2} (m-IrN{sub 2}), orthorhombic structure IrN{sub 2} (o-IrN{sub 2}) and zinc blende structure IrN (ZB IrN). The results show us that only m-IrN{sub 2} is both thermodynamic and dynamic stability. The calculated band structure and density of states (DOS) curves indicate that o-IrN{sub 2} and ZB Ir-N compounds we calculated have metallic behavior while m-IrN{sub 2} has a small band gap of ~0.3 eV, and exist a common hybridization between Ir-5d and N-2p states, which forming covalent bonding between Ir and N atoms. The difference charge density reveals the electron transfer from Ir atom to N atom for three Ir-N compounds, which forming strong directional covalent bonds. Notable, a strong N-N bond appeared in m-IrN{sub 2} and o-IrN{sub 2}. The ratio of bulk to shear modulus (B/G) indicate that three Ir-N compounds we calculated are ductile, and ZB IrN possesses a better ductility than two types IrN{sub 2}. m-IrN{sub 2} has highest Debye temperature (736 K), illustrating it possesses strongest covalent bonding. The hardness of three Ir-N compounds were also calculated, and the results reveal that m-IrN{sub 2} (18.23 GPa) and o-IrN{sub 2} (18.02 GPa) are ultraincompressible while ZB IrN has a negative value, which may be attributed to phase transition at ca. 1.98 GPa.

  3. Elastic Appearance Models

    DEFF Research Database (Denmark)

    Hansen, Mads Fogtmann; Fagertun, Jens; Larsen, Rasmus

    2011-01-01

    This paper presents a fusion of the active appearance model (AAM) and the Riemannian elasticity framework which yields a non-linear shape model and a linear texture model – the active elastic appearance model (EAM). The non-linear elasticity shape model is more flexible than the usual linear...

  4. Surface phenomena in elasticity

    Science.gov (United States)

    Zak, M.

    1981-01-01

    Problems of elasticity associated with the behavior of free surfaces of elastic bodies are reviewed with particular reference to the propagation of characteristic waves and the criteria of wrinkling of free surfaces. All transformations are given for the case when a free surface of an elastic body is streamlined by the flow of inviscid fluid. The wrinkling phenomenon is illustrated by example.

  5. Combining an Elastic Network With a Coarse-Grained Molecular Force Field : Structure, Dynamics, and Intermolecular Recognition

    NARCIS (Netherlands)

    Periole, Xavier; Cavalli, Marco; Marrink, Siewert-Jan; Ceruso, Marco A.

    Structure-based and physics-based coarse-grained molecular force fields have become attractive approaches to gain mechanistic insight into the function of large biomolecular assemblies. Here, we study how both approaches can be combined into a single representation, that we term ELNEDIN. In this

  6. Analysis of Elastic and Electrical Fields in Quantum Structures by Novel Green’s Functions and Related Boundary Integral Methods

    Science.gov (United States)

    2010-12-01

    BEM. Computers & Structures, vol. 83, pp. 804-820. [Gar07] Garcia , F.; Rojas -Diaz, R.; Saez, A.; Zhang, C. H., 2007. Fracture of...Rev. B, vol. 75, pp. 193302-4. [Gar05] Garcia , F.; Saez, A.; Dominguez, J., 2005. Anisotropic and piezoelectric materials fracture analysis by

  7. Non-linear theory of elasticity and optimal design

    CERN Document Server

    Ratner, LW

    2003-01-01

    In order to select an optimal structure among possible similar structures, one needs to compare the elastic behavior of the structures. A new criterion that describes elastic behavior is the rate of change of deformation. Using this criterion, the safe dimensions of a structure that are required by the stress distributed in a structure can be calculated. The new non-linear theory of elasticity allows one to determine the actual individual limit of elasticity/failure of a structure using a simple non-destructive method of measurement of deformation on the model of a structure while presently it

  8. A domain decomposition approach for full-field measurements based identification of local elastic parameters

    KAUST Repository

    Lubineau, Gilles

    2015-03-01

    We propose a domain decomposition formalism specifically designed for the identification of local elastic parameters based on full-field measurements. This technique is made possible by a multi-scale implementation of the constitutive compatibility method. Contrary to classical approaches, the constitutive compatibility method resolves first some eigenmodes of the stress field over the structure rather than directly trying to recover the material properties. A two steps micro/macro reconstruction of the stress field is performed: a Dirichlet identification problem is solved first over every subdomain, the macroscopic equilibrium is then ensured between the subdomains in a second step. We apply the method to large linear elastic 2D identification problems to efficiently produce estimates of the material properties at a much lower computational cost than classical approaches.

  9. Local Nash equilibrium in social networks.

    Science.gov (United States)

    Zhang, Yichao; Aziz-Alaoui, M A; Bertelle, Cyrille; Guan, Jihong

    2014-08-29

    Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

  10. Effect of B and Cr on elastic strength and crystal structure of Ni{sub 3}Al alloys under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Raju, S.V., E-mail: sraju@fiu.edu [CeSMEC, Dept. of Mechanical Engr., Florida International University, Miami, FL 33172 (United States); Oni, A.A. [Department of Materials Science and Engr., North Carolina State University, Raleigh, NC 27695 (United States); Godwal, B.K. [Department of Earth and Planetary Sciences, University of California, Berkeley, CA 94720 (United States); Yan, J. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94730 (United States); Earth and Planetary Sciences Department, University of California, Santa Cruz, CA 95064 (United States); Drozd, V. [CeSMEC, Dept. of Mechanical Engr., Florida International University, Miami, FL 33172 (United States); Srinivasan, S. [Department of Materials Science and Engg., Iowa State University, Iowa, IA (United States); LeBeau, J.M. [Department of Materials Science and Engr., North Carolina State University, Raleigh, NC 27695 (United States); Rajan, K. [Department of Materials Science and Engg., Iowa State University, Iowa, IA (United States); Saxena, S.K. [CeSMEC, Dept. of Mechanical Engr., Florida International University, Miami, FL 33172 (United States)

    2015-01-15

    Highlights: • Ni{sub 3}Al, Ni{sub 3}Al:B and Ni-Al-Cr alloys were prepared by Bridgman-Stockburger technique. • Crystal structures confirmed by XRD and Electron microscopy studies. • Bulk modulus from XRD studies under pressure and Young’s modulus from nano-indentation were determined. • Combining the above results enabled shear modulus and Poisson’s ratio. • K/G ratio suggests that Ni{sub 3}Al doped with B (500 ppm) has the highest hardness with ductility. - Abstract: Samples of Ni{sub 3}Al, Ni{sub 3}Al:B and Ni–Al–Cr super alloys were prepared by directional solidification method and their effect of alloying with ternary elements on the mechanical properties was investigated. In-situ X-ray diffraction studies were carried out on undoped Ni{sub 3}Al, Ni{sub 3}Al:B with boron 500 ppm and Ni–Al–Cr with 7.5 at.% of chromium super alloys at high pressure using diamond anvil cell. The results indicate that micro-alloying with B forms γ′-phase (L1{sub 2} structure), similar to the pure Ni {sub 3}Al, while Ni–Al–Cr alloy consists of γ′ precipitates in a matrix of γ-phase (Ni-FCC structure). The crystal structure of all three alloys was stable up to 20 GPa. Micro alloying with boron increases bulk modulus of Ni{sub 3}Al by 8% whereas alloying with chromium has the opposite effect decreasing the modulus by 11% when compared to undoped alloy. Further, the elastic modulus and hardness of Ni{sub 3}Al, Ni{sub 3}Al:B and Ni–Al–Cr alloys were determined using the nano-indentation technique, in combination with compressibility data which enabled the estimation of shear modulus and Poisson’s ratio of these alloys.

  11. Ascending auctions and Walrasian equilibrium

    OpenAIRE

    Ben-Zwi, Oren; Lavi, Ron; Newman, Ilan

    2013-01-01

    We present a family of submodular valuation classes that generalizes gross substitute. We show that Walrasian equilibrium always exist for one class in this family, and there is a natural ascending auction which finds it. We prove some new structural properties on gross-substitute auctions which, in turn, show that the known ascending auctions for this class (Gul-Stacchetti and Ausbel) are, in fact, identical. We generalize these two auctions, and provide a simple proof that they terminate in...

  12. Finite Deformations and Internal Forces in Elastic-Plastic Crystals: Interpretations From Nonlinear Elasticity and Anharmonic Lattice Statics

    Science.gov (United States)

    2009-09-01

    residual stresses. The self- quilibrium conditions result in an integral equation for FI. For inear-elastic constitutive behavior, FI reduces to the unit... integral equation for the average residual elas- tic strain is obtained from the equilibrium conditions requiring the average stress to vanish. It follows...ontinuities across the slip plane in the context of Volterra defects n elastic continua, may also contribute to this plastic deformation 4–7

  13. The study of structural, elastic, electronic and optical properties of CsYx I(1 − x(Y = F, Cl, Br using density functional theory

    Directory of Open Access Journals (Sweden)

    Mian Shabeer Ahmad

    2017-04-01

    Full Text Available The structural, electronic, elastic and optical properties of CsYx I(1 − x(Y = F, Cl, Br are investigated using full potential linearized augmented plane wave (FP-LAPW method within the generalized gradient approximation (GGA. The ground state properties such as lattice constant (ao and bulk modulus (K have been calculated. The mechanical properties including Poisson’s ratio (σ, Young’s modulus (E, anisotropy factor (A and shear modulus (G were also calculated. The results of these calculations are comparable with the reported experimental and theoretical values. The ductility of CsYx I(1 − x was analyzed using Pugh’s rule (B/G ratio and Cauchy’s pressure (C12−C44. Our results revealed that CsF is the most ductile among the CsYxI(1 − x(Y = F, Cl, Br compounds. The incremental addition of lighter halogens (Yx slightly weakens the strength of ionic bond in CsYxI(1 − x. Moreover, the optical transitions were found to be direct for binary and ternary CsYxI(1 − x. We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.

  14. Equilibrium & Nonequilibrium Fluctuation Effects in Biopolymer Networks

    Science.gov (United States)

    Kachan, Devin Michael

    speculate that cells take advantage of this equilibrium effect by tuning near the transition point, where small changes in free cross-linker density will affect large structural rearrangements between free filament networks and networks of bundles. Cells are naturally found far from equilibrium, where the active influx of energy from ATP consumption controls the dynamics. Motor proteins actively generate forces within biopolymer networks, and one may ask how these differ from the random stresses characteristic of equilibrium fluctuations. Besides the trivial observation that the magnitude is independent of temperature, I find that the processive nature of the motors creates a temporally correlated, or colored, noise spectrum. I model the network with a nonlinear scalar elastic theory in the presence of active driving, and study the long distance and large scale properties of the system with renormalization group techniques. I find that there is a new critical point associated with diverging correlation time, and that the colored noise produces novel frequency dependence in the renormalized transport coefficients. Finally, I study marginally elastic solids which have vanishing shear modulus due to the presence of soft modes, modes with zero deformation cost. Although network coordination is a useful metric for determining the mechanical response of random spring networks in mechanical equilibrium, it is insufficient for describing networks under external stress. In particular, under-constrained networks which are fluid-like at zero load will dynamically stiffen at a critical strain, as observed in numerical simulations and experimentally in many biopolymer networks. Drawing upon analogies to the stress induced unjamming of emulsions, I develop a kinetic theory to explain the rigidity transition in spring and filament networks. Describing the dynamic evolution of non-affine deformation via a simple mechanistic picture, I recover the emergent nonlinear strain

  15. Effect of ordered B-site cations on the structure, elastic and thermodynamic properties of KTa{sub 0.5}Nb{sub 0.5}O{sub 3} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Wenlong; Han, Junsheng; Wang, Li; Yang, Yuqiang; Li, Haidong [Harbin University of Science and Technology, Department of Applied Science, Harbin (China); Shen, Yanqing [Harbin Institute of Technology, Department of Physics, Harbin (China); Li, Linjun [Heilongjiang Institute of Technology, Institute of Optoelectronic Technology, Harbin (China); Chen, Liangyu [Jiangsu University of Science and Technology, School of Material Science and Engineering, Zhenjiang (China)

    2017-07-15

    BO{sub 6} oxygen octahedral was considered as the key part in ABO{sub 3} perovskite structure, and the electro-optical, elastic and thermodynamic properties of potassium tantalate niobate (KTa{sub 0.5}Nb{sub 0.5}O{sub 3}, abbreviated as KTN) were closely depended on the B-site Ta/Nb ratio and ordering. The effect of [100]{sub NT}, [110]{sub NT}, and [111]{sub NT} B-site cations ordering (N means a pure Nb layer parallel to (h, k, l), T means a pure Ta layer parallel to (h, k, l)) on structure, elastic properties and Debye temperatures properties of KTN were investigated based on density functional theory (DFT). KTN with [111]{sub NT} B-site ordering presents an cubic phase structure with excellent stability from the view of lattice properties. The elastic properties include elastic stiffness coefficients C{sub ij}, bulk modulus B, shear modulus G, Young's modulus E and Poisson' ratio ν were calculated. The elastic stiffness coefficients C{sub 11} of KTN with B-site ordering have approached to maximum 485.506 GPa, indicating that KTN materials have better deformation ability along x axis compared with other perovskite materials. The calculated results of bulk modulus B and the shear modulus G show that KTN with [100 ]{sub NT} B-site ordering has stronger ability to resist fracture and plastic deformation. And the criteria B/G <1.75 suggests that KTN should be classified as a brittle material. The KTN with [100 ]{sub NT} B-site has excellent ductility properties compared with any other B-site arrangements. Debye temperatures of KTN with [100 ]{sub NT}, [110 ]{sub NT}, [111 ]{sub NT} are about 650 K, and KTN with [100 ]{sub NT} B-site has best thermodynamic stability. (orig.)

  16. The Fisher Market Game: Equilibrium and Welfare

    DEFF Research Database (Denmark)

    Branzei, Simina; Chen, Yiling; Deng, Xiaotie

    2014-01-01

    and report their preferences over goods; the market-clearing prices and allocations are then determined based on their reported preferences rather than their real preferences. We show that the Fisher market game always has a pure Nash equilibrium, for buyers with linear, Leontief, and Cobb-Douglas utility...... functions, which are three representative classes of utility functions in the important Constant Elasticity of Substitution (CES) family. Furthermore, to quantify the social efficiency, we prove Price of Anarchy bounds for the game when the utility functions of buyers fall into these three classes...

  17. Equilibrium-Based Nonhomogeneous Anisotropic Beam Element

    DEFF Research Database (Denmark)

    Krenk, Steen; Couturier, Philippe

    2017-01-01

    The stiffness matrix and the nodal forces associated with distributed loads are obtained for a nonhomogeneous anisotropic elastic beam element by the use of complementary energy. The element flexibility matrix is obtained by integrating the complementary-energy density corresponding to six beam...... equilibrium states, and then inverted and expanded to provide the element-stiffness matrix. Distributed element loads are represented via corresponding internal-force distributions in local equilibrium with the loads. The element formulation does not depend on assumed shape functions and can, in principle......, include any variation of cross-sectional properties and load variation, provided that these are integrated with sufficient accuracy in the process. The ability to represent variable cross-sectional properties, coupling from anisotropic materials, and distributed element loads is illustrated by numerical...

  18. Non-equilibrium Economics

    Directory of Open Access Journals (Sweden)

    Katalin Martinás

    2007-02-01

    Full Text Available A microeconomic, agent based framework to dynamic economics is formulated in a materialist approach. An axiomatic foundation of a non-equilibrium microeconomics is outlined. Economic activity is modelled as transformation and transport of commodities (materials owned by the agents. Rate of transformations (production intensity, and the rate of transport (trade are defined by the agents. Economic decision rules are derived from the observed economic behaviour. The non-linear equations are solved numerically for a model economy. Numerical solutions for simple model economies suggest that the some of the results of general equilibrium economics are consequences only of the equilibrium hypothesis. We show that perfect competition of selfish agents does not guarantee the stability of economic equilibrium, but cooperativity is needed, too.

  19. Equilibrium and Termination

    Directory of Open Access Journals (Sweden)

    Nicolas Oury

    2010-06-01

    Full Text Available We present a reduction of the termination problem for a Turing machine (in the simplified form of the Post correspondence problem to the problem of determining whether a continuous-time Markov chain presented as a set of Kappa graph-rewriting rules has an equilibrium. It follows that the problem of whether a computable CTMC is dissipative (ie does not have an equilibrium is undecidable.

  20. Equilibrium statistical mechanics

    CERN Document Server

    Mayer, J E

    1968-01-01

    The International Encyclopedia of Physical Chemistry and Chemical Physics, Volume 1: Equilibrium Statistical Mechanics covers the fundamental principles and the development of theoretical aspects of equilibrium statistical mechanics. Statistical mechanical is the study of the connection between the macroscopic behavior of bulk matter and the microscopic properties of its constituent atoms and molecules. This book contains eight chapters, and begins with a presentation of the master equation used for the calculation of the fundamental thermodynamic functions. The succeeding chapters highlight t

  1. ElasticSearch cookbook

    CERN Document Server

    Paro, Alberto

    2013-01-01

    Written in an engaging, easy-to-follow style, the recipes will help you to extend the capabilities of ElasticSearch to manage your data effectively.If you are a developer who implements ElasticSearch in your web applications, manage data, or have decided to start using ElasticSearch, this book is ideal for you. This book assumes that you've got working knowledge of JSON and Java

  2. A computable general equilibrium assessment of the impact of illegal immigration on the Greek economy.

    Science.gov (United States)

    Sarris, A H; Zografakis, S

    1999-01-01

    This paper presents a theoretical and empirical analysis of the impact of illegal immigrants on the small type economy of Greece by using the multisectoral computable general equilibrium model. The theoretical analysis utilizes a model showing that there is no equivocal case for illegal immigration leading to the decline in the real wages of unskilled labor and increases in the real wages of skilled labor. The empirical analysis uses an applied general equilibrium model for Greece, showing that the inflow of illegal immigrants has resulted in declines of the real disposable incomes of two classes of households, namely, those headed by an unskilled person, and those belonging to the poor and middle class income bracket. The results, on the other hand, showed that the large increase in the influx of illegal immigrants is macroeconomically beneficial, having significant adverse distribution implications when flexible wage adjustment is assumed in various labor markets. It appears that unskilled and hired agricultural workers are among those that are severely affected by the inflow of illegal workers. The results also appear to be fairly sensitive with respect to the elasticities of labor supply and demand, while they appear to be quite insensitive to the elasticity of substitution in import demand and export supply. Furthermore, it is also insensitive to the various parameters concerning the structure of the illegal labor market such as the amount of wage differential between illegal and domestic unskilled labor as well as the monetary amounts that illegal laborers remit abroad.

  3. First-principles prediction of the structural, elastic, thermodynamic, electronic and optical properties of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} quaternary nitride

    Energy Technology Data Exchange (ETDEWEB)

    Boudrifa, O. [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Guechi, N. [Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Department of Physics, Faculty of Science and Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942 (Saudi Arabia); Al-Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara (Algeria)

    2015-01-05

    Highlights: • Some physical properties of the quaternary nitride Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} have been predicted. • Elastic parameters reveal that Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} is mechanically stable but anisotropi. • Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} is an indirect semiconductor. • The fundamental indirect band gap changes to direct one under pressure effect. • The optical properties exhibit noticeable anisotropy. - Abstract: Structural parameters, elastic constants, thermodynamic properties, electronic structure and optical properties of the monoclinic Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} quaternary nitride are investigated theoretically for the first time using the pseudopotential plane-wave based first-principles calculations. The calculated structural parameters are in excellent agreement with the experimental data. This serves as a proof of reliability of the used theoretical method and gives confidence in the predicted results on aforementioned properties of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6}. The predicted elastic constants C{sub ij} reveal that Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} is mechanically stable but anisotropic. The elastic anisotropy is further illustrated by the direction-dependent of the linear compressibility and Young’s modulus. Macroscopic elastic parameters, including the bulk and shear moduli, the Young’s modulus, the Poisson ratio, the velocities of elastic waves and the Debye temperature are numerically estimated. The pressure and temperature dependence of the unit cell volume, isothermal bulk modulus, volume expansion coefficient, specific heat and Debye temperature are investigated through the quasiharmonic Debye model. The band structure and the density of states of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6} are analyzed, which reveals the semiconducting character of Li{sub 4}Sr{sub 3}Ge{sub 2}N{sub 6}. The complex dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity

  4. ElasticSearch cookbook

    CERN Document Server

    Paro, Alberto

    2015-01-01

    If you are a developer who implements ElasticSearch in your web applications and want to sharpen your understanding of the core elements and applications, this is the book for you. It is assumed that you've got working knowledge of JSON and, if you want to extend ElasticSearch, of Java and related technologies.

  5. Environmentally Adjusted Elasticity Measures

    OpenAIRE

    Shaik, Saleem

    2005-01-01

    Here, using input, output and nitrogen pollution data related to one state, we propose to extend the elasticity concept to include environmental pollution treated as undesirable output to provide the environmentally adjusted elasticity measures for the period, 1936-1997 in a two-step procedure.

  6. A New Non-Equilibrium Thermodynamic Fractional Visco-Inelastic Model to Predict Experimentally Inaccessible Processes and Investigate Pathophysiological Cellular Structures

    Directory of Open Access Journals (Sweden)

    Francesco Farsaci

    2017-11-01

    Full Text Available After remarking on non-equilibrium thermodynamics with internal variables, this paper highlights the importance of these variables to the study of biological systems. Internal variables can provide a more detailed description of biological processes that occur inside cells, tissues and organs. In order to introduce a fractional model on a visco-inelastic medium based on Kluitenberg’s non-equilibrium thermodynamics, the origin of the complex dynamic modulus is shown by means of linear response theory. This research recalls our previous work to develop an ultrasound wave technique that allows us to investigate biological systems, and introduces the fractional visco-inelastic model and relative generalized relaxation time, to show that it is possible to obtain the Cole–Cole model in a particular case.

  7. Polarization bandgaps and fluid-like elasticity in fully solid elastic metamaterials.

    Science.gov (United States)

    Ma, Guancong; Fu, Caixing; Wang, Guanghao; Del Hougne, Philipp; Christensen, Johan; Lai, Yun; Sheng, Ping

    2016-11-21

    Elastic waves exhibit rich polarization characteristics absent in acoustic and electromagnetic waves. By designing a solid elastic metamaterial based on three-dimensional anisotropic locally resonant units, here we experimentally demonstrate polarization bandgaps together with exotic properties such as 'fluid-like' elasticity. We construct elastic rods with unusual vibrational properties, which we denote as 'meta-rods'. By measuring the vibrational responses under flexural, longitudinal and torsional excitations, we find that each vibration mode can be selectively suppressed. In particular, we observe in a finite frequency regime that all flexural vibrations are forbidden, whereas longitudinal vibration is allowed-a unique property of fluids. In another case, the torsional vibration can be suppressed significantly. The experimental results are well interpreted by band structure analysis, as well as effective media with indefinite mass density and negative moment of inertia. Our work opens an approach to efficiently separate and control elastic waves of different polarizations in fully solid structures.

  8. ELASTIC CHARACTERIZATION OF Eucalyptus citriodora WOOD

    Directory of Open Access Journals (Sweden)

    Adriano Wagner Ballarin

    2003-01-01

    Full Text Available This paper contributed to the elastic characterization of Eucalyptus citriodora grown inBrazil, considering an orthotropic model and evaluating its most important elastic constants.Considering this as a reference work to establish basic elastic ratios — several important elasticconstants of Brazilian woods were not determined yet - the experimental set-up utilized one tree of 65years old from plantations of “Horto Florestal Navarro de Andrade”, at Rio Claro-SP, Brazil. All theexperimental procedures attended NBR 7190/97 – Brazilian Code for wooden structures –withconventional tension and compression tests. Results showed statistical identity between compressionand tension modulus of elasticity. The relation observed between longitudinal and radial modulus ofelasticity was 10 (EL/ER ≈ 10 and same relation, considering shear modulus (modulus of rigidity was20 (EL/GLR ≈ 20. These results, associated with Poisson’s ratios herein determined, allow theoreticalmodeling of wood mechanical behavior in structures.

  9. Local Stellarator Equilibrium Model

    Science.gov (United States)

    Hudson, Stuart R.; Hegna, Chris C.; Lewandowski, Jerome W.

    2000-10-01

    Extensive calculations of ballooning and drift waves spectrums in asymmetric toroidal configurations (e.g. stellarators) to appreciate the role of magnetic geometry and profile variations are usually are usually prohibitive as the evaluation of the magneto-hydrodynamic (MHD) equilibrium is in itself a non-trivial problem. Although simple analytical MHD model equilibria do exist for tokamak configurations, their stellarator counterparts are usually crude or very approximate. In order to make more extensive stability calculations (of both ideal ballooning and drift-type modes), a technique for generating three-dimensional magneto-static equilibria, localized to a magnetic surface, has been developed. The technique allows one to easily manipulate various 3-D shaping and profile effects on a magnetic surface avoiding the need to recompute an entire three dimensional solution of the equilibrium. The model equilibrium has been implemented into existing ideal MHD ballooning and drift wave numerical codes. Marginal ballooning stability diagrams and drift wave calculations will be reported.

  10. Beyond Equilibrium Thermodynamics

    Science.gov (United States)

    Öttinger, Hans Christian

    2005-01-01

    Beyond Equilibrium Thermodynamics fills a niche in the market by providing a comprehensive introduction to a new, emerging topic in the field. The importance of non-equilibrium thermodynamics is addressed in order to fully understand how a system works, whether it is in a biological system like the brain or a system that develops plastic. In order to fully grasp the subject, the book clearly explains the physical concepts and mathematics involved, as well as presenting problems and solutions; over 200 exercises and answers are included. Engineers, scientists, and applied mathematicians can all use the book to address their problems in modelling, calculating, and understanding dynamic responses of materials.

  11. Water-stable helical structure of tertiary amides of bicyclic β-amino acid bearing 7-azabicyclo[2.2.1]heptane. Full control of amide cis-trans equilibrium by bridgehead substitution.

    Science.gov (United States)

    Hosoya, Masahiro; Otani, Yuko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko

    2010-10-27

    Helical structures of oligomers of non-natural β-amino acids are significantly stabilized by intramolecular hydrogen bonding between main-chain amide moieties in many cases, but the structures are generally susceptible to the environment; that is, helices may unfold in protic solvents such as water. For the generation of non-hydrogen-bonded ordered structures of amides (tertiary amides in most cases), control of cis-trans isomerization is crucial, even though there is only a small sterical difference with respect to cis and trans orientations. We have established methods for synthesis of conformationally constrained β-proline mimics, that is, bridgehead-substituted 7-azabicyclo[2.2.1]heptane-2-endo-carboxylic acids. Our crystallographic, 1D- and 2D-NMR, and CD spectroscopic studies in solution revealed that a bridgehead methoxymethyl substituent completely biased the cis-trans equilibrium to the cis-amide structure along the main chain, and helical structures based on the cis-amide linkage were generated independently of the number of residues, from the minimalist dimer through the tetramer, hexamer, and up to the octamer, and irrespective of the solvent (e.g., water, alcohol, halogenated solvents, and cyclohexane). Generality of the control of the amide equilibrium by bridgehead substitution was also examined.

  12. Elastic flow instability in nanotube suspensions.

    Science.gov (United States)

    Lin-Gibson, S; Pathak, J A; Grulke, E A; Wang, H; Hobbie, E K

    2004-01-30

    We report an elastic instability associated with flow-induced clustering in semidilute non-Brownian colloidal nanotubes. Rheo-optical measurements are compared with simulations of mechanical flocculation in sheared fiber suspensions, and the evolving structure is characterized as a function of confinement and shear stress. The transient rheology is correlated with the evolution of highly elastic vorticity-aligned aggregates, with the underlying instability being somewhat ubiquitous in complex fluids.

  13. Elastic Wavespeed Images of Northern Chile Subduction Zone from the Joint Inversion of Body and Surface Waves: Structure of the Andean Forearc and the Double Seismic Zone

    Science.gov (United States)

    Comte, D.; Carrizo, D.; Roecker, S. W.; Peyrat, S.; Arriaza, R.; Chi, R. K.; Baeza, S.

    2015-12-01

    Partly in anticipation of an imminent megathrust earthquake, a significant amount of seismic data has been collected over the past several years in northern Chile by local deployments of seismometers. In this study we generate elastic wavespeed images of the crust and upper mantle using a combination of body wave arrival times and surface wave dispersion curves. The body wave data set consists of 130000 P and 108000 S wave arrival times generated by 12000 earthquakes recorded locally over a period of 25 years by networks comprising about 360 stations. The surface wave data set consists of Rayleigh wave dispersion curves determined from ambient noise recorded by 60 broad band stations from three different networks over a period of three years. Transit time biases due to an uneven distribution of noise were estimated using a technique based on that of Yao and van der Hilst (2009) and found to be as high as 5% for some station pairs. We jointly invert the body and surface wave observations to both improve the overall resolution of the crustal images and reduce the trade-off between shallow and deep structures in the images of the subducted slab. Of particular interest in these images are three regions of anomalous Vp/Vs: (1) An extensive zone of low Vp/Vs (1.68) correlates with trench-parallel magmatic belts emplaced in the upper continental crust. In the region of the coast and continental slope, low Vp/Vs corresponds to batholithic structures in the Jurassic-Cretaceous magmatic arc. Between the central depression and Domeyko Cordillera, low Vp/Vs correlates with the distribution of magmatic arcs of Paleocene-Oligocene and Eocene-Oligocene age. Low Vp/Vs also correlates with the location of the Mejillones Peninsula. (2) A region of high Vp/Vs occurs in what is most likely the serpentinized wedge of the subduction zone. (3) An additional zone of low Vp/Vs is located in the middle of the double seismic zone at depths of 90-110 km. This region may exist all along the

  14. 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.

  15. Equilibrium Molecular Interactions in Pure Gases

    Directory of Open Access Journals (Sweden)

    Boris I. Sedunov

    2012-01-01

    Full Text Available The equilibrium molecular interactions in pure real gases are investigated based on the chemical thermodynamics principles. The parallels between clusters in real gases and chemical compounds in equilibrium media have been used to improve understanding of the real gas structure. A new approach to the equilibrium constants for the cluster fractions and new methods to compute them and their significant parameters from the experimental thermophysical data are developed. These methods have been applied to some real gases, such as Argon and Water vapors and gaseous Alkanes. It is shown that the four-particle clusters make a noticeable contribution in the thermophysical properties of the equilibrium Water vapor. It is shown also that the effective bond energy for dimers in Alkanes linearly grows with the number of carbon atoms in the molecule.

  16. Changes in apple liquid phase concentration throughout equilibrium in osmotic dehydration.

    Science.gov (United States)

    Barat, J M; Barrera, C; Frías, J M; Fito, P

    2007-03-01

    Previous results on apple tissue equilibration during osmotic dehydration showed that, at very long processing times, the solute concentrations of the fruit liquid phase and the osmotic solution were the same. In the present study, changes in apple liquid phase composition throughout equilibrium in osmotic dehydration were analyzed and modeled. Results showed that, by the time osmosed samples reached the maximum weight and volume loss, solute concentration of the fruit liquid phase was higher than that of the osmotic solution. The reported overconcentration could be explained in terms of the apple structure shrinkage that occurred during the osmotic dehydration with highly concentrated osmotic solutions due to the elastic response of the food structure to the loss of water and intake of solutes. The fruit liquid phase overconcentration rate was observed to depend on the concentration of the osmotic solution, the processing temperature, the sample size, and shape of the cellular tissue.

  17. Elastic metamaterial beam with remotely tunable stiffness

    Science.gov (United States)

    Qian, Wei; Yu, Zhengyue; Wang, Xiaole; Lai, Yun; Yellen, Benjamin B.

    2016-02-01

    We demonstrate a dynamically tunable elastic metamaterial, which employs remote magnetic force to adjust its vibration absorption properties. The 1D metamaterial is constructed from a flat aluminum beam milled with a linear array of cylindrical holes. The beam is backed by a thin elastic membrane, on which thin disk-shaped permanent magnets are mounted. When excited by a shaker, the beam motion is tracked by a Laser Doppler Vibrometer, which conducts point by point scanning of the vibrating element. Elastic waves are unable to propagate through the beam when the driving frequency excites the first elastic bending mode in the unit cell. At these frequencies, the effective mass density of the unit cell becomes negative, which induces an exponentially decaying evanescent wave. Due to the non-linear elastic properties of the membrane, the effective stiffness of the unit cell can be tuned with an external magnetic force from nearby solenoids. Measurements of the linear and cubic static stiffness terms of the membrane are in excellent agreement with experimental measurements of the bandgap shift as a function of the applied force. In this implementation, bandgap shifts by as much as 40% can be achieved with ˜30 mN of applied magnetic force. This structure has potential for extension in 2D and 3D, providing a general approach for building dynamically tunable elastic metamaterials for applications in lensing and guiding elastic waves.

  18. Elastic metamaterial beam with remotely tunable stiffness

    Energy Technology Data Exchange (ETDEWEB)

    Qian, Wei [University of Michigan–Shanghai Jiao Tong University Joint Institute, Shanghai Jiao Tong University, Shanghai 200240 (China); Yu, Zhengyue [School of Naval Architecture, Ocean & Civil Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Wang, Xiaole [School of Electronic Information and Electrical Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Lai, Yun [College of Physics, Optoelectronics and Energy & Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006 (China); Yellen, Benjamin B., E-mail: yellen@duke.edu [University of Michigan–Shanghai Jiao Tong University Joint Institute, Shanghai Jiao Tong University, Shanghai 200240 (China); Department of Mechanical Engineering and Materials Science, Duke University, P.O. Box 90300, Hudson Hall, Durham, North Carolina 27708 (United States)

    2016-02-07

    We demonstrate a dynamically tunable elastic metamaterial, which employs remote magnetic force to adjust its vibration absorption properties. The 1D metamaterial is constructed from a flat aluminum beam milled with a linear array of cylindrical holes. The beam is backed by a thin elastic membrane, on which thin disk-shaped permanent magnets are mounted. When excited by a shaker, the beam motion is tracked by a Laser Doppler Vibrometer, which conducts point by point scanning of the vibrating element. Elastic waves are unable to propagate through the beam when the driving frequency excites the first elastic bending mode in the unit cell. At these frequencies, the effective mass density of the unit cell becomes negative, which induces an exponentially decaying evanescent wave. Due to the non-linear elastic properties of the membrane, the effective stiffness of the unit cell can be tuned with an external magnetic force from nearby solenoids. Measurements of the linear and cubic static stiffness terms of the membrane are in excellent agreement with experimental measurements of the bandgap shift as a function of the applied force. In this implementation, bandgap shifts by as much as 40% can be achieved with ∼30 mN of applied magnetic force. This structure has potential for extension in 2D and 3D, providing a general approach for building dynamically tunable elastic metamaterials for applications in lensing and guiding elastic waves.

  19. Study of diffractive and refractive structure in the elastic sup 1 sup 6 O+ sup 1 sup 6 O scattering at incident energies ranging from 124 to 1120 MeV

    CERN Document Server

    Khoa, D T; Bohlen, H G; Nuoffer, F

    2000-01-01

    The experimental data on elastic sup 1 sup 6 O+ sup 1 sup 6 O scattering at incident energies ranging from 124 to 1120 MeV have been analyzed within the standard optical model (OM), using either the phenomenological (Woods-Saxon squared) potential or that calculated within the double-folding model for the real part of the optical potential. Structure of the elastic cross sections at smallest scattering angles was found to be of a pure diffractive nature, which enabled a consistent check of the absolute normalization of the elastic data under study. The OM analysis shows unambiguously the evolution of the refractive scattering pattern in the sup 1 sup 6 O+ sup 1 sup 6 O system over this energy range. The large angle region of the data is dominated by the refractive far-side scattering. The oscillating Airy structure can be consistently described by a set of optical potentials with the real part given by the folding model and a weak absorptive imaginary potential.

  20. Ab-initio study of structural, electronic, elastic and mechanical properties of RuAl1-xGax (x=0, 0.25, 0.50, 0.75 and 1)

    Science.gov (United States)

    Fatima, Bushra; Chouhan, Sunil Singh; Acharya, Nikita; Sanyal, Sankar P.

    2015-03-01

    We have used special quasirandom structure to study the structural, electronic, elastic and mechanical properties of RuAl1-xGax alloys for different compositions (x=0, 0.25, 0.50, 0.75 and 1) using a FP-LAPW method based on Density Functional Theory. The exchange and correlation potential is treated within the generalized gradient approximation. Ground state properties such as lattice constant (a0), bulk modulus (B), its pressure derivative (B‧) and elastic constants are calculated. The ductility of these alloys has been analyzed by calculating the ratio of B/GH, Cauchy pressure (C12-C44) and Frantsevich rule. From this study RuAl and RuGa are found to be brittle, but their alloys show ductile behavior; RuAl0.50Ga0.50 is found to be most ductile. Mechanical properties such as Poisson's ratio (σ), Young's moduli (E), and the ratio of elastic anisotropy factor (A) are estimated. We have also correlated the ductility and bonding behavior of these alloys.

  1. Investigation on the dynamic response and strength of very long floating structures by beam modeling on an elastic foundation; Dansei shishojo no hari model ni yoru chodai futai kozo no doteki tawami kyodo tokusei ni kansuru kosatsu

    Energy Technology Data Exchange (ETDEWEB)

    Tsubogo, T.; Okada, H. [University of Osaka Prefecture, Osaka (Japan). Faculty of Engineering

    1997-08-01

    A very large floating structure was replaced with the beam on an elastic foundation to examine the response characteristics in waves. Another evidence was regularly and numerically given for the basic characteristics of a very large floating body Suzuki found. New information was also obtained. The frequency response is mainly classified into a wave number control area and proper frequency control area when buoyancy elasticity exists. When the buoyancy structure is long and flexible, the proper frequency becomes continuous and the frequency control area becomes a resonance area. In the wave number control area, the Suzuki`s characteristic wave number becomes a control parameter, and various characteristic values are indicated by characteristic wave numbers. The response in the wave number control area becomes quasi-static when the distribution mass of buoyancy is fully small. The design in which the distribution mass of buoyancy is fully large must be avoided. In the displacement amplitude, the mass on the free end is severest. The proper frequency of vertical vibration relatively moves to the high-frequency side when buoyancy is considered as an elastic foundation. Attention must be thus paid to the proper frequency of vibration on the horizontal surface. 9 refs., 12 figs., 3 tabs.

  2. Equilibrium shoreface profiles

    DEFF Research Database (Denmark)

    Aagaard, Troels; Hughes, Michael G

    2017-01-01

    Large-scale coastal behaviour models use the shoreface profile of equilibrium as a fundamental morphological unit that is translated in space to simulate coastal response to, for example, sea level oscillations and variability in sediment supply. Despite a longstanding focus on the shoreface prof...

  3. On Quantum Microcanonical Equilibrium

    OpenAIRE

    Dorje C. Brody; Hook, Daniel W.; Hughston, Lane P.

    2007-01-01

    A quantum microcanonical postulate is proposed as a basis for the equilibrium properties of small quantum systems. Expressions for the corresponding density of states are derived, and are used to establish the existence of phase transitions for finite quantum systems. A grand microcanonical ensemble is introduced, which can be used to obtain new rigorous results in quantum statistical mechanics. Accepted version

  4. On quantum microcanonical equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Brody, Dorje C [Department of Mathematics, Imperial College, London SW7 2BZ (United Kingdom); Hook, Daniel W [Blackett Laboratory, Imperial College, London SW7 2BZ (United Kingdom); Hughston, Lane P [Department of Mathematics, King' s College London, The Strand, London WC2R 2LS (United Kingdom)

    2007-05-15

    A quantum microcanonical postulate is proposed as a basis for the equilibrium properties of small quantum systems. Expressions for the corresponding density of states are derived, and are used to establish the existence of phase transitions for finite quantum systems. A grand microcanonical ensemble is introduced, which can be used to obtain new rigorous results in quantum statistical mechanics.

  5. Volatility in Equilibrium

    DEFF Research Database (Denmark)

    Bollerslev, Tim; Sizova, Natalia; Tauchen, George

    Stock market volatility clusters in time, carries a risk premium, is fractionally inte- grated, and exhibits asymmetric leverage effects relative to returns. This paper develops a first internally consistent equilibrium based explanation for these longstanding empirical facts. The model is cast...

  6. Microeconomics : Equilibrium and Efficiency

    NARCIS (Netherlands)

    Ten Raa, T.

    2013-01-01

    Microeconomics: Equilibrium and Efficiency teaches how to apply microeconomic theory in an innovative, intuitive and concise way. Using real-world, empirical examples, this book not only covers the building blocks of the subject, but helps gain a broad understanding of microeconomic theory and

  7. Data-Driven Problems in Elasticity

    Science.gov (United States)

    Conti, S.; Müller, S.; Ortiz, M.

    2018-01-01

    We consider a new class of problems in elasticity, referred to as Data-Driven problems, defined on the space of strain-stress field pairs, or phase space. The problem consists of minimizing the distance between a given material data set and the subspace of compatible strain fields and stress fields in equilibrium. We find that the classical solutions are recovered in the case of linear elasticity. We identify conditions for convergence of Data-Driven solutions corresponding to sequences of approximating material data sets. Specialization to constant material data set sequences in turn establishes an appropriate notion of relaxation. We find that relaxation within this Data-Driven framework is fundamentally different from the classical relaxation of energy functions. For instance, we show that in the Data-Driven framework the relaxation of a bistable material leads to material data sets that are not graphs.

  8. Al2O3 influence on structural, elastic, thermal properties of Yb(3+) doped Ba-La-tellurite glass: evidence of reduction in self-radiation trapping at 1μm emission.

    Science.gov (United States)

    Balaji, S; Biswas, K; Sontakke, A D; Gupta, G; Ghosh, D; Annapurna, K

    2014-12-10

    Ba-La-tellurite glasses doped with Yb(3+) ions have been prepared through melt quenching technique by modifying their composition with the inclusion of varied concentration of Al2O3 to elucidate its effects on glass structural, elastic, thermal properties and Yb(3+) ion NIR luminescence performance. The FTIR spectral analysis indicates Al2O3 addition is promoting the conversion of BOs from NBOs which have been generated during the process of depolymerisation of main glass forming TeO4 units. The elastic properties of the glass revealed an improved rigidity of the glass network on addition of Al2O3. In concurrence to this, differential thermal analysis showed an increase in glass transition temperature with improved thermal stability factor. Also, Yb(3+) fluorescence dynamics demonstrated that, Al2O3 inclusion helps in restraining the detrimental radiation trapping of ∼1μm emission. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. Elastic scattering phenomenology

    Energy Technology Data Exchange (ETDEWEB)

    Mackintosh, R.S. [The Open University, School of Physical Sciences, Milton Keynes (United Kingdom)

    2017-04-15

    We argue that, in many situations, fits to elastic scattering data that were historically, and frequently still are, considered ''good'', are not justifiably so describable. Information about the dynamics of nucleon-nucleus and nucleus-nucleus scattering is lost when elastic scattering phenomenology is insufficiently ambitious. It is argued that in many situations, an alternative approach is appropriate for the phenomenology of nuclear elastic scattering of nucleons and other light nuclei. The approach affords an appropriate means of evaluating folding models, one that fully exploits available empirical data. It is particularly applicable for nucleons and other light ions. (orig.)

  10. Statistical mechanics of elasticity

    CERN Document Server

    Weiner, JH

    2012-01-01

    Advanced, self-contained treatment illustrates general principles and elastic behavior of solids. Topics include thermoelastic behavior of crystalline and polymeric solids, interatomic force laws, behavior of solids, and thermally activated processes. 1983 edition.

  11. The role of elastic fibers in pathogenesis of conjunctivochalasis.

    Science.gov (United States)

    Gan, Jing-Yun; Li, Qing-Song; Zhang, Zhen-Yong; Zhang, Wei; Zhang, Xing-Ru

    2017-01-01

    The PubMed, MEDLINE databases and China National Knowledge Infrastructure (CNKI) were searched for information regarding the etiology and pathogenesis of conjunctivochalasis (CCh) and the synthesis and degradation of elastic fibers. After analysis of the literature, we found elastic fibers was a complex protein molecule from the structure and composition; the degradation of elastic fibers was one of the histopathological features of the disease; the vast majority of the factors related to the pathogenesis of CCh ultimately pointed to abnormal elastic fibers. By reasonably speculating, we considered that abnormal elastic fibers cause the conjunctival relaxation. In conclusion, we hypothesize that elastic fibers play an important role in the pathogenesis of CCh. Studies on the mechanism of synthesis, degradation of elastic fibers are helpful to clarify the pathogenesis of the disease and to find effective treatment methods.

  12. Elastic Remote Methods

    OpenAIRE

    Jayaram, K.,

    2013-01-01

    Part 2: Cloud Computing; International audience; For distributed applications to take full advantage of cloud computing systems, we need middleware systems that allow developers to build elasticity management components right into the applications.This paper describes the design and implementation of ElasticRMI, a middleware system that (1) enables application developers to dynamically change the number of (server) objects available to handle remote method invocations with respect to the appl...

  13. Mastering ElasticSearch

    CERN Document Server

    Kuc, Rafal

    2013-01-01

    A practical tutorial that covers the difficult design, implementation, and management of search solutions.Mastering ElasticSearch is aimed at to intermediate users who want to extend their knowledge about ElasticSearch. The topics that are described in the book are detailed, but we assume that you already know the basics, like the query DSL or data indexing. Advanced users will also find this book useful, as the examples are getting deep into the internals where it is needed.

  14. Regulation of sodium channel function by bilayer elasticity

    DEFF Research Database (Denmark)

    Lundbaek, Jens A; Birn, Pia; Hansen, Anker J

    2004-01-01

    and kinetics of the protein conformational changes therefore will be regulated by the bilayer elasticity, which is determined by the lipid composition. This hydrophobic coupling mechanism has been studied extensively in gramicidin channels, where the channel-bilayer hydrophobic interactions link...... a "conformational" change (the monomerdimer transition) to an elastic bilayer deformation. Gramicidin channels thus are regulated by the lipid bilayer elastic properties (thickness, monolayer equilibrium curvature, and compression and bending moduli). To investigate whether this hydrophobic coupling mechanism could...... be a general mechanism regulating membrane protein function, we examined whether voltage-dependent skeletal-muscle sodium channels, expressed in HEK293 cells, are regulated by bilayer elasticity, as monitored using gramicidin A (gA) channels. Nonphysiological amphiphiles (beta-octyl-glucoside, Genapol X-100...

  15. Problems in equilibrium theory

    CERN Document Server

    Aliprantis, Charalambos D

    1996-01-01

    In studying General Equilibrium Theory the student must master first the theory and then apply it to solve problems. At the graduate level there is no book devoted exclusively to teaching problem solving. This book teaches for the first time the basic methods of proof and problem solving in General Equilibrium Theory. The problems cover the entire spectrum of difficulty; some are routine, some require a good grasp of the material involved, and some are exceptionally challenging. The book presents complete solutions to two hundred problems. In searching for the basic required techniques, the student will find a wealth of new material incorporated into the solutions. The student is challenged to produce solutions which are different from the ones presented in the book.

  16. Equilibrium statistical mechanics

    CERN Document Server

    Jackson, E Atlee

    2000-01-01

    Ideal as an elementary introduction to equilibrium statistical mechanics, this volume covers both classical and quantum methodology for open and closed systems. Introductory chapters familiarize readers with probability and microscopic models of systems, while additional chapters describe the general derivation of the fundamental statistical mechanics relationships. The final chapter contains 16 sections, each dealing with a different application, ordered according to complexity, from classical through degenerate quantum statistical mechanics. Key features include an elementary introduction t

  17. Elastic interactions and superstructures in manganites

    NARCIS (Netherlands)

    Khomskii, DI; Kugel, KI

    The role of elastic interactions between Jahn-Teller ions in the formation of various orbital- and charge-ordered structures in manganites and related compounds is analyzed. It is shown that such interactions alone are often sufficient to reproduce the structures observed in different regions of the

  18. Phase diagrams of ferroelectric nanocrystals strained by an elastic matrix.

    Science.gov (United States)

    Nikitchenko, Andrei; Azovtsev, Andrei V; Pertsev, Nikolay A

    2017-11-20

    Ferroelectric crystallites embedded into a dielectric matrix experience temperature-dependent elastic strains caused by differences in the thermal expansion of the crystallites and the matrix. Owing to the electrostriction, these lattice strains may affect polarization states of ferroelectric inclusions significantly, making them different from those of a stress-free bulk crystal. Here, using a nonlinear thermodynamic theory, we study the mechanical effect of elastic matrix on the phase states of embedded single-domain ferroelectric nanocrystals. Their equilibrium polarization states are determined by minimizing a special thermodynamic potential that describes the energetics of an ellipsoidal ferroelectric inclusion surrounded by a linear elastic medium. To demonstrate stability ranges of such states for a given material combination, we introduce an original phase diagram, where the inclusion's shape anisotropy and temperature are used as two parameters. The "shape-temperature" phase diagrams are calculated numerically for PbTiO3 and BaTiO3 nanocrystals embedded into representative dielectric matrices generating tensile (silica glass) or compressive (potassium silicate glass) thermal stresses inside ferroelectric inclusions. The developed phase maps demonstrate that the joint effect of thermal stresses and matrix-induced elastic clamping of ferroelectric inclusions gives rise to several important features in the polarization behavior of PbTiO3 and BaTiO3 nanocrystals. In particular, the Curie temperature displays a nonmonotonic variation with the ellipsoid's aspect ratio, being minimal for spherical inclusions. Furthermore, the diagrams show that the polarization orientation with respect to the ellipsoid's symmetry axis is controlled by the shape anisotropy and the sign of thermal stresses. Under certain conditions, the mechanical inclusion-matrix interaction qualitatively alters the evolution of ferroelectric states on cooling, inducing a structural transition in

  19. Non-equilibrium Green's function calculation of AlGaAs-well-based and GaSb-based terahertz quantum cascade laser structures

    Energy Technology Data Exchange (ETDEWEB)

    Yasuda, H., E-mail: yasuda@nict.go.jp; Hosako, I. [National Institute of Information and Communications Technology, 4-2-1 Nukui-Kitamachi, Koganei, Tokyo 184-8795 (Japan)

    2015-03-16

    We investigate the performance of terahertz quantum cascade lasers (THz-QCLs) based on Al{sub x}Ga{sub 1−x}As/Al{sub y}Ga{sub 1−y}As and GaSb/AlGaSb material systems to realize higher-temperature operation. Calculations with the non-equilibrium Green's function method reveal that the AlGaAs-well-based THz-QCLs do not show improved performance, mainly because of alloy scattering in the ternary compound semiconductor. The GaSb-based THz-QCLs offer clear advantages over GaAs-based THz-QCLs. Weaker longitudinal optical phonon–electron interaction in GaSb produces higher peaks in the spectral functions of the lasing levels, which enables more electrons to be accumulated in the upper lasing level.

  20. On financial equilibrium with intermediation costs

    DEFF Research Database (Denmark)

    Markeprand, Tobias Ejnar

    2008-01-01

    This paper studies the set of competitive equilibria in financial economies with intermediation costs. We consider an arbitrary dividend structure, which includes options and equity with limited liabilities.We show a general existence result and upper-hemi continuity of the equilibrium correspond......This paper studies the set of competitive equilibria in financial economies with intermediation costs. We consider an arbitrary dividend structure, which includes options and equity with limited liabilities.We show a general existence result and upper-hemi continuity of the equilibrium...... correspondence. Finally, we prove that when intermediation costs approach zero, unbounded volume of asset trades is a necessary and sufficient condition, provided that, there is no financial equilibrium without intermediation costs....

  1. Nonlinear elastic waves in materials

    CERN Document Server

    Rushchitsky, Jeremiah J

    2014-01-01

    The main goal of the book is a coherent treatment of the theory of propagation in materials of nonlinearly elastic waves of displacements, which corresponds to one modern line of development of the nonlinear theory of elastic waves. The book is divided on five basic parts: the necessary information on waves and materials; the necessary information on nonlinear theory of elasticity and elastic materials; analysis of one-dimensional nonlinear elastic waves of displacement – longitudinal, vertically and horizontally polarized transverse plane nonlinear elastic waves of displacement; analysis of one-dimensional nonlinear elastic waves of displacement – cylindrical and torsional nonlinear elastic waves of displacement; analysis of two-dimensional nonlinear elastic waves of displacement – Rayleigh and Love nonlinear elastic surface waves. The book is addressed first of all to people working in solid mechanics – from the students at an advanced undergraduate and graduate level to the scientists, professional...

  2. Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Yong-Jie, E-mail: yoh5120@psu.edu [Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802 (United States); Shang, Shun-Li; Wang, Yi [Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802 (United States); Darling, Kristopher A.; Butler, Brady G.; Kecskes, Laszlo J. [U.S. Army Research Laboratory, Weapons and Materials Research Directorate, RDRL-WMM-F, Aberdeen Proving Ground, MD 21005 (United States); Liu, Zi-Kui [Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802 (United States)

    2016-06-25

    The influence of various transition alloying elements (X's) on the elastic properties of W-based alloys has been studied via first-principles calculations on the basis of density functional theory. Here, nineteen transition metal alloying elements (X) are considered: Ti, V, Cr, Fe, Co, Ni, Y, Zr, Nb, Mo, Ru, Rh, Pd, Hf, Ta, Re, Os, Ir, and Pt. It is found that (i) the bulk modulus of the dilute W-X alloy decreases with increasing its equilibrium volume, particularly, for the alloying elements in the same period; (ii) all of the alloying elements decrease the shear modulus of BCC W; and (iii) the largest decrease of elastic properties of W is due to alloying element Y. In addition, it is shown that the changes of elastic properties of W caused by the alloying elements are traceable from the electron charge density distribution, resulting in a bonding distortion between W and the alloying atoms. Using the quasi-static approach based on the Debye model, the elastic properties of these W-X alloys at finite temperatures are predicted. Calculated properties of BCC W and the W-X alloys are in favorable agreement with available experimental measurements. - Highlights: • The effects of nineteen metal elements on the elastic properties of W are studied. • The elastic properties at finite temperatures are predicted by the Debye model. • The alloying effects can be traceable from the changes of electronic structure. • The possibly promising alloying elements to soften BCC W are suggested.

  3. Equilibrium thermodynamics - Callen's postulational approach

    NARCIS (Netherlands)

    Jongschaap, R.J.J.; Öttinger, Hans Christian

    2001-01-01

    In order to provide the background for nonequilibrium thermodynamics, we outline the fundamentals of equilibrium thermodynamics. Equilibrium thermodynamics must not only be obtained as a special case of any acceptable nonequilibrium generalization but, through its shining example, it also elucidates

  4. Elastic modulus of hard tissues.

    Science.gov (United States)

    Bar-On, Benny; Wagner, H Daniel

    2012-02-23

    This work aims at evaluating the elastic modulus of hard biological tissues by considering their staggered platelet micro-structure. An analytical expression for the effective modulus along the stagger direction is formulated using three non-dimensional structural variables. Structures with a single staggered hierarchy (e.g. collagen fibril) are first studied and predictions are compared with the experimental results and finite element simulations from the literature. A more complicated configuration, such as an array of fibrils, is analyzed next. Finally, a mechanical model is proposed for tooth dentin, in which variations in the multi-scale structural hierarchy are shown to significantly affect the macroscopic mechanical properties. Copyright © 2011 Elsevier Ltd. All rights reserved.

  5. Average inbreeding or equilibrium inbreeding?

    OpenAIRE

    Hedrick, P. W.

    1986-01-01

    The equilibrium inbreeding is always higher than the average inbreeding. For human populations with high inbreeding levels, the inbreeding equilibrium is more than 25% higher than the average inbreeding. Assuming no initial inbreeding in the population, the equilibrium inbreeding value is closely approached in 10 generations or less. A secondary effect of this higher inbreeding level is that the equilibrium frequency of recessive detrimental alleles is somewhat lower than expected using avera...

  6. Equilibrium Arrival Times to Queues

    DEFF Research Database (Denmark)

    Breinbjerg, Jesper; Østerdal, Lars Peter

    a symmetric (mixed) Nash equilibrium, and show that there is at most one symmetric equilibrium. We provide a numerical method to compute this equilibrium and demonstrate by a numerical example that the social effciency can be lower than the effciency induced by a similar queueing system that serves customers...

  7. Extended Mixed Vector Equilibrium Problems

    Directory of Open Access Journals (Sweden)

    Mijanur Rahaman

    2014-01-01

    Full Text Available We study extended mixed vector equilibrium problems, namely, extended weak mixed vector equilibrium problem and extended strong mixed vector equilibrium problem in Hausdorff topological vector spaces. Using generalized KKM-Fan theorem (Ben-El-Mechaiekh et al.; 2005, some existence results for both problems are proved in noncompact domain.

  8. The equilibrium of overpressurized polytropes

    Science.gov (United States)

    Huré, J.-M.; Hersant, F.; Nasello, G.

    2018-03-01

    We investigate the impact of an external pressure on the structure of self-gravitating polytropes for axially symmetric ellipsoids and rings. The confinement of the fluid by photons is accounted for through a boundary condition on the enthalpy H. Equilibrium configurations are determined numerically from a generalized `self-consistent-field' method. The new algorithm incorporates an intraloop re-scaling operator R(H), which is essential for both convergence and getting self-normalized solutions. The main control parameter is the external-to-core enthalpy ratio. In the case of uniform rotation rate and uniform surrounding pressure, we compute the mass, the volume, the rotation rate and the maximum enthalpy. This is repeated for a few polytropic indices, n. For a given axial ratio, overpressurization globally increases all output quantities, and this is more pronounced for large n. Density profiles are flatter than in the absence of an external pressure. When the control parameter asymptotically tends to unity, the fluid converges towards the incompressible solution, whatever the index, but becomes geometrically singular. Equilibrium sequences, obtained by varying the axial ratio, are built. States of critical rotation are greatly exceeded or even disappear. The same trends are observed with differential rotation. Finally, the typical response to a photon point source is presented. Strong irradiation favours sharp edges. Applications concern star-forming regions and matter orbiting young stars and black holes.

  9. Wave motion in elastic solids

    CERN Document Server

    Graff, Karl F

    1991-01-01

    This highly useful textbook presents comprehensive intermediate-level coverage of nearly all major topics of elastic wave propagation in solids. The subjects range from the elementary theory of waves and vibrations in strings to the three-dimensional theory of waves in thick plates. The book is designed not only for a wide audience of engineering students, but also as a general reference for workers in vibrations and acoustics. Chapters 1-4 cover wave motion in the simple structural shapes, namely strings, longitudinal rod motion, beams and membranes, plates and (cylindrical) shells. Chapter

  10. A Progression of Static Equilibrium Laboratory Exercises

    Science.gov (United States)

    Kutzner, Mickey; Kutzner, Andrew

    2013-01-01

    Although simple architectural structures like bridges, catwalks, cantilevers, and Stonehenge have been integral in human societies for millennia, as have levers and other simple tools, modern students of introductory physics continue to grapple with Newton's conditions for static equilibrium. As formulated in typical introductory physics…

  11. Elastic constants of calcite

    Science.gov (United States)

    Peselnick, L.; Robie, R.A.

    1962-01-01

    The recent measurements of the elastic constants of calcite by Reddy and Subrahmanyam (1960) disagree with the values obtained independently by Voigt (1910) and Bhimasenachar (1945). The present authors, using an ultrasonic pulse technique at 3 Mc and 25??C, determined the elastic constants of calcite using the exact equations governing the wave velocities in the single crystal. The results are C11=13.7, C33=8.11, C44=3.50, C12=4.82, C13=5.68, and C14=-2.00, in units of 1011 dyncm2. Independent checks of several of the elastic constants were made employing other directions and polarizations of the wave velocities. With the exception of C13, these values substantially agree with the data of Voigt and Bhimasenachar. ?? 1962 The American Institute of Physics.

  12. 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.

  13. Elastic Properties of HMX

    Science.gov (United States)

    Sewell, Thomas D.; Bedrov, Dmitry; Menikoff, Ralph; Smith, Grant D.

    2002-07-01

    Atomistic molecular dynamics simulations have been used to calculate isothermal elastic properties for beta-, alpha-, and delta-HMX. The complete elastic tensor for each polymorph was determined at room temperature and pressure via analysis of microscopic strain fluctuations using formalism due to Rahman and Parrinello [J. Chem. Phys. 76, 2662 (1982)]. Additionally, the isothermal compression curve was computed for beta-HMX for 0 less-than-or-equal p less-than-or-equal 10.6 GPa; the bulk modulus K and its pressure derivative K'were obtained from two fitting forms employed previously in experimental studies of the beta-HMX equation of state. Overall, the results indicate good agreement between the bulk modulus predicted from the measured and calculated compression curves. The bulk modulus determined directly from the elastic tensor of beta-HMX is in significant disagreement with the compression curve-based results. The explanation for this discrepancy is an area of current research.

  14. Non-equilibrium thermodynamics

    CERN Document Server

    De Groot, Sybren Ruurds

    1984-01-01

    The study of thermodynamics is especially timely today, as its concepts are being applied to problems in biology, biochemistry, electrochemistry, and engineering. This book treats irreversible processes and phenomena - non-equilibrium thermodynamics.S. R. de Groot and P. Mazur, Professors of Theoretical Physics, present a comprehensive and insightful survey of the foundations of the field, providing the only complete discussion of the fluctuating linear theory of irreversible thermodynamics. The application covers a wide range of topics: the theory of diffusion and heat conduction, fluid dyn

  15. The structural phase diagram and oxygen equilibrium partial pressure of YBa2CU3O6+x studied by neutron powder diffraction and gas volumetry

    DEFF Research Database (Denmark)

    Andersen, N.H.; Lebech, B.; Poulsen, H.F.

    1990-01-01

    An experimental technique based on neutron powder diffraction and gas volumetry is presented and used to study the structural phase diagram of YBa2Cu3O6+x under equilibrium conditions in an extended part of (x, T)-phase (0.15 < x < 0.92 and 25-degrees-C < T < 725-degrees-C). Our experimental obse...... in the basal plane of tetragonal YBCO. Our pressure data also indicate that x = 0.92 is a maximum obtainable oxygen concentration for oxygen pressures below 760 Torr......., one of which proves the thermodynamic stability of the orthorhombic OII double cell structure. Striking similarity with predictions of recent model calculations support that another anomaly may be interpreted to result from local one-dimensional fluctuations in the distribution of oxygen atoms...

  16. ElasticSearch server

    CERN Document Server

    Rogozinski, Marek

    2014-01-01

    This book is a detailed, practical, hands-on guide packed with real-life scenarios and examples which will show you how to implement an ElasticSearch search engine on your own websites.If you are a web developer or a user who wants to learn more about ElasticSearch, then this is the book for you. You do not need to know anything about ElastiSeach, Java, or Apache Lucene in order to use this book, though basic knowledge about databases and queries is required.

  17. On the dynamic buckling of a lightly damped elastic cubic model ...

    African Journals Online (AJOL)

    In this paper, we employ a generalization of Lindsted-Poincare technique to determine the dynamic buckling load of a lightly and viscously damped elastic cubic model structure modulated by a sinusoidally slowly varying dynamic load. The imperfect elastic cubic (nonlinear) structure is itself a generalization of most elastic ...

  18. Thermal equilibrium of goats.

    Science.gov (United States)

    Maia, Alex S C; Nascimento, Sheila T; Nascimento, Carolina C N; Gebremedhin, Kifle G

    2016-05-01

    The effects of air temperature and relative humidity on thermal equilibrium of goats in a tropical region was evaluated. Nine non-pregnant Anglo Nubian nanny goats were used in the study. An indirect calorimeter was designed and developed to measure oxygen consumption, carbon dioxide production, methane production and water vapour pressure of the air exhaled from goats. Physiological parameters: rectal temperature, skin temperature, hair-coat temperature, expired air temperature and respiratory rate and volume as well as environmental parameters: air temperature, relative humidity and mean radiant temperature were measured. The results show that respiratory and volume rates and latent heat loss did not change significantly for air temperature between 22 and 26°C. In this temperature range, metabolic heat was lost mainly by convection and long-wave radiation. For temperature greater than 30°C, the goats maintained thermal equilibrium mainly by evaporative heat loss. At the higher air temperature, the respiratory and ventilation rates as well as body temperatures were significantly elevated. It can be concluded that for Anglo Nubian goats, the upper limit of air temperature for comfort is around 26°C when the goats are protected from direct solar radiation. Copyright © 2016 Elsevier Ltd. All rights reserved.

  19. Communication: Microphase equilibrium and assembly dynamics

    Science.gov (United States)

    Zhuang, Yuan; Charbonneau, Patrick

    2017-09-01

    Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al., Phys. Rev. Lett. 116, 098301 (2016)] has nonetheless found such mesoscale assemblies to be thermodynamically stable. Here, we consider their equilibrium and assembly dynamics. At intermediate densities above the order-disorder transition, we identify four different dynamical regimes and the structural changes that underlie the dynamical crossovers from one disordered regime to the next. Below the order-disorder transition, we also find that periodic lamellae are the most dynamically accessible of the periodic microphases. Our analysis thus offers a comprehensive view of the dynamics of disordered microphases and a route to the assembly of periodic microphases in a putative well-controlled, experimental system.

  20. The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X = La, Ce, Eu, and Y = S, Se, and Te): An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Charifi, Z.; Baaziz, H. [Physics Department, Faculty of Science, University of M' sila, 28000 M' sila (Algeria); Saeed, Y. [School of Complex Systems, FFWP-South Bohemia University, Nove Hrady 37333 (Czech Republic); Reshak, Ali Hussain [School of Complex Systems, FFWP-South Bohemia University, Nove Hrady 37333 (Czech Republic); School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia); Soltani, F. [Physics Department, Faculty of Science, University of Batna, 05000 Batna (Algeria)

    2012-01-15

    The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X = La, Ce, Eu, and Y = S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants (C{sub 11}, C{sub 12}, and C{sub 44}) at zero and high pressure, bulk modulus B, and its pressure derivative and the shear modulus G were evaluated. Further, the numerical estimates of a set of elastic parameters [Young's modulus E, Poisson's ratio ({nu}), Lame's coefficients ({mu}, {lambda})] of the polycrystalline XY (X = La, Ce, Eu, and Y = S, Se, and Te) compounds (in the framework of the Voigt-Reuss-Hill approximation) were performed. The pressures at which these compounds undergo structural phase transition from B1 (NaCl) to B2 (CsCl) phases were calculated. For rare-earth monochalcogenides XY, the Debye temperature is also estimated from the average sound velocity. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Non-equilibrium phase transitions in complex plasma

    NARCIS (Netherlands)

    Sutterlin, K. R.; Wysocki, A.; Rath, C.; Ivlev, A. V.; Thomas, H. M.; Khrapak, S.; Zhdanov, S.; Rubin-Zuzic, M.; W. J. Goedheer,; Fortov, V. E.; Lipaev, A. M.; Molotkov, V. I.; Petrov, O. F.; Morfill, G. E.; Lowen, H.

    2010-01-01

    Complex plasma being the 'plasma state of soft matter' is especially suitable for investigations of non-equilibrium phase transitions. Non-equilibrium phase transitions can manifest in dissipative structures or self-organization. Two specific examples are lane formation and phase

  2. The elastic precursor behavior of tantalum under dynamic loading, its implications and modeling.

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Jow-Lian (Washington State University)

    2010-03-01

    When elastic-plastic materials, such as metals, are subjected to moderately high strain rates or dynamic loadings, the plastic stress wave trails behind the elastic wave because of its slower wave speed. Due to the inherent time-dependent nature of the plastic deformation, the elastic precursor generally loads the material to a metastable elastic state at a stres level that is higher than the static strength of the material. This metastable state gradually relaxes to the equilibrium state and the relaxation results in the so-called precursor decay. In a recent work by Asay et al. (J. Appl. Phys., 2009), the inelastic response of annealed and cold-rolled pure polycrystalline tantalum at intermediate strain rates ({approx} 106/sec) was experimentally characterized with ramp wave loading. It was found that the precursor of the annealed tantalum showed little decay over a propagation distance of 6 mm even though the peak precursor stress was well above the static strength of the mateiral. The precursor for the cold-rolled sample was more dispersive and did not exhibit the characteristics depicted by the annealed samples. In this study, a constitutive model based on the concept of dislocation motion and generation was developed to gain insights into this somewhat unusual precursor behavior, particularly for the annealed samples, and the possible underlying deformation mechanisms for tantalum. Despite its simplicity, the model worked quite well for both the annealed and cold-rolled materials. The tantalum studied here essentially exhibits strong rate sensitivity and this behavior is modeled through the low dislocation density and the strong stress dependence of the dislocation velocity. Both of these contributions may be related to the low mobility of the screw dislocations in bcc metals. This low mobility may result from its extended, three-dimensional core structure.

  3. Elastic nonlinearity imaging.

    Science.gov (United States)

    Hall, Timothy J; Oberait, Assad A; Barbone, Paul E; Sommer, Amy M; Gokhale, Nachiket H; Goenezent, Sevan; Jiang, Jingfeng

    2009-01-01

    Previous work has demonstrated improved diagnostic performance of highly trained breast radiologists when provided with B-mode plus elastography images over B-mode images alone. In those studies we have observed that elasticity imaging can be difficult to perform if there is substantial motion of tissue out of the image plane. So we are extending our methods to 3D/4D elasticity imaging with 2D arrays. Further, we have also documented the fact that some breast tumors change contrast with increasing deformation and those observations are consistent with in vitro tissue measurements. Hence, we are investigating imaging tissue stress-strain nonlinearity. These studies will require relatively large tissue deformations (e.g., > 20%) which will induce out of plane motion further justifying 3D/4D motion tracking. To further enhance our efforts, we have begun testing the ability to perform modulus reconstructions (absolute elastic parameter) imaging of in vivo breast tissues. The reconstructions are based on high quality 2D displacement estimates from strain imaging. Piecewise linear (secant) modulus reconstructions demonstrate the changes in elasticity image contrast seen in strain images but, unlike the strain images, the contrast in the modulus images approximates the absolute modulus contrast. Nonlinear reconstructions assume a reasonable approximation to the underlying constitutive relations for the tissue and provide images of the (near) zero-strain shear modulus and a nonlinearity parameter that describes the rate of tissue stiffening with increased deformation. Limited data from clinical trials are consistent with in vitro measurements of elastic properties of tissue samples and suggest that the nonlinearity of invasive ductal carcinoma exceeds that of fibroadenoma and might be useful for improving diagnostic specificity. This work is being extended to 3D.

  4. A general solution to some plane problems of micropolar elasticity

    DEFF Research Database (Denmark)

    Warren, William E.; Byskov, Esben

    2008-01-01

    We obtain a general solution to the field equations of plane micropolar elasticity for materials characterized by a hexagonal or equilateral triangular structure. These materials exhibit 3-fold symmetry in the plane and the elastic response is isotropic. Utilizing two displacement potential funct...

  5. Elastic and dynamic properties of membrane phase-field models.

    Science.gov (United States)

    Lázaro, Guillermo R; Pagonabarraga, Ignacio; Hernández-Machado, Aurora

    2017-09-01

    Phase-field models have been extensively used to study interfacial phenomena, from solidification to vesicle dynamics. In this article, we analyze a phase-field model that captures the relevant physical features that characterize biological membranes. We show that the Helfrich theory of elasticity of membranes can be applied to phase-field models, allowing to derive the expressions of the stress tensor, lateral stress profile and elastic moduli. We discuss the relevance and interpretations of these magnitudes from a phase-field perspective. Taking the sharp-interface limit we show that the membrane macroscopic equilibrium equation can be derived from the equilibrium condition of the phase-field interface. We also study two dynamic models that describe the behaviour of a membrane. From the study of the relaxational behaviour of the membrane we characterize the relevant dynamics of each model, and discuss their applications.

  6. Cap-and-Trade Modeling and Analysis: Congested Electricity Market Equilibrium

    Science.gov (United States)

    Limpaitoon, Tanachai

    This dissertation presents an equilibrium framework for analyzing the impact of cap-and-trade regulation on transmission-constrained electricity market. The cap-and-trade regulation of greenhouse gas emissions has gained momentum in the past decade. The impact of the regulation and its efficacy in the electric power industry depend on interactions of demand elasticity, transmission network, market structure, and strategic behavior of firms. I develop an equilibrium model of an oligopoly electricity market in conjunction with a market for tradable emissions permits to study the implications of such interactions. My goal is to identify inefficiencies that may arise from policy design elements and to avoid any unintended adverse consequences on the electric power sector. I demonstrate this modeling framework with three case studies examining the impact of carbon cap-and-trade regulation. In the first case study, I study equilibrium results under various scenarios of resource ownership and emission targets using a 24-bus IEEE electric transmission system. The second and third case studies apply the equilibrium model to a realistic electricity market, Western Electricity Coordinating Council (WECC) 225-bus system with a detailed representation of the California market. In the first and second case studies, I examine oligopoly in electricity with perfect competition in the permit market. I find that under a stringent emission cap and a high degree of concentration of non-polluting firms, the electricity market is subject to potential abuses of market power. Also, market power can occur in the procurement of non-polluting energy through the permit market when non-polluting resources are geographically concentrated in a transmission-constrained market. In the third case study, I relax the competitive market structure assumption of the permit market by allowing oligopolistic competition in the market through a conjectural variation approach. A short-term equilibrium

  7. Non-linear elastic deformations

    CERN Document Server

    Ogden, R W

    1997-01-01

    Classic in the field covers application of theory of finite elasticity to solution of boundary-value problems, analysis of mechanical properties of solid materials capable of large elastic deformations. Problems. References.

  8. Equilibrium and shot noise in mesoscopic systems

    Energy Technology Data Exchange (ETDEWEB)

    Martin, T.

    1994-10-01

    Within the last decade, there has been a resurgence of interest in the study of noise in Mesoscopic devices, both experimentally and theoretically. Noise in solid state devices can have different origins: there is 1/f noise, which is believed to arise from fluctuations in the resistance of the sample due to the motion of impurities. On top of this contribution is a frequency independent component associated with the stochastic nature of electron transport, which will be the focus of this paper. If the sample considered is small enough that dephasing and inelastic effects can be neglected, equilibrium (thermal) and excess noise can be completely described in terms of the elastic scattering properties of the sample. As mentioned above, noise arises as a consequence of random processes governing the transport of electrons. Here, there are two sources of randomness: first, electrons incident on the sample occupy a given energy state with a probability given by the Fermi-Dirac distribution function. Secondly, electrons can be transmitted across the sample or reflected in the same reservoir where they came from with a probability given by the quantum mechanical transmission/reflection coefficients. Equilibrium noise refers to the case where no bias voltage is applied between the leads connected to the sample, where thermal agitation alone allows the electrons close to the Fermi level to tunnel through the sample. In general, equilibrium noise is related to the conductance of the sample via the Johnson-Nyquist formula. In the presence of a bias, in the classical regime, one expects to recover the full shot noise < {Delta}{sup 2}I >= 2I{Delta}{mu} as was observed a long time ago in vacuum diodes. In the Mesoscopic regime, however, excess noise is reduced below the shot noise level. The author introduces a more intuitive picture, where the current passing through the device is a superposition of pulses, or electron wave packets, which can be transmitted or reflected.

  9. Wrinkling of Pressurized Elastic Shells

    Science.gov (United States)

    Vella, Dominic; Ajdari, Amin; Vaziri, Ashkan; Boudaoud, Arezki

    2011-10-01

    We study the formation of localized structures formed by the point loading of an internally pressurized elastic shell. While unpressurized shells (such as a ping-pong ball) buckle into polygonal structures, we show that pressurized shells are subject to a wrinkling instability. We study wrinkling in depth, presenting scaling laws for the critical indentation at which wrinkling occurs and the number of wrinkles formed in terms of the internal pressurization and material properties of the shell. These results are validated by numerical simulations. We show that the evolution of the wrinkle length with increasing indentation can be understood for highly pressurized shells from membrane theory. These results suggest that the position and number of wrinkles may be used in combination to give simple methods for the estimation of the mechanical properties of highly pressurized shells.

  10. Wrinkling of Pressurized Elastic Shells

    KAUST Repository

    Vella, Dominic

    2011-10-01

    We study the formation of localized structures formed by the point loading of an internally pressurized elastic shell. While unpressurized shells (such as a ping-pong ball) buckle into polygonal structures, we show that pressurized shells are subject to a wrinkling instability. We study wrinkling in depth, presenting scaling laws for the critical indentation at which wrinkling occurs and the number of wrinkles formed in terms of the internal pressurization and material properties of the shell. These results are validated by numerical simulations. We show that the evolution of the wrinkle length with increasing indentation can be understood for highly pressurized shells from membrane theory. These results suggest that the position and number of wrinkles may be used in combination to give simple methods for the estimation of the mechanical properties of highly pressurized shells. © 2011 American Physical Society.

  11. Optimization Of Elastic Bridge Trusses

    Directory of Open Access Journals (Sweden)

    Ignas Rimkus

    2013-12-01

    Full Text Available The article analyzes the problems of optimizing elastic bridgetrusses, which is a tool for seeking the establishment of theminimum volume (mass of construction and optimization of thecross-section area and height as well as the structure of the truss.It has been formulated as a nonlinear discrete mathematical programmingproblem. The upper band of the truss works not onlyfor compression but also for bending. The cross-sections of theelements are designed from rolled steel sections. Mathematicalmodels are prepared by using the finite element method and complyingwith requirements for the strength, stiffness and stabilityof the structure. The formulated problems are solved referringto an iterative process and applying the mathematical softwarepackage “MATLAB” along with routine “fmincon”. The ratio ofbuckling is corrected in every case of iteration. Requirementsfor cross-section assortment (discretion are fulfilled employingthe branch and bound method.

  12. High elastic modulus polymer electrolytes

    Science.gov (United States)

    Balsara, Nitash Pervez; Singh, Mohit; Eitouni, Hany Basam; Gomez, Enrique Daniel

    2013-10-22

    A polymer that combines high ionic conductivity with the structural properties required for Li electrode stability is useful as a solid phase electrolyte for high energy density, high cycle life batteries that do not suffer from failures due to side reactions and dendrite growth on the Li electrodes, and other potential applications. The polymer electrolyte includes a linear block copolymer having a conductive linear polymer block with a molecular weight of at least 5000 Daltons, a structural linear polymer block with an elastic modulus in excess of 1.times.10.sup.7 Pa and an ionic conductivity of at least 1.times.10.sup.-5 Scm.sup.-1. The electrolyte is made under dry conditions to achieve the noted characteristics.

  13. Equilibrium models and variational inequalities

    CERN Document Server

    Konnov, Igor

    2007-01-01

    The concept of equilibrium plays a central role in various applied sciences, such as physics (especially, mechanics), economics, engineering, transportation, sociology, chemistry, biology and other fields. If one can formulate the equilibrium problem in the form of a mathematical model, solutions of the corresponding problem can be used for forecasting the future behavior of very complex systems and, also, for correcting the the current state of the system under control. This book presents a unifying look on different equilibrium concepts in economics, including several models from related sciences.- Presents a unifying look on different equilibrium concepts and also the present state of investigations in this field- Describes static and dynamic input-output models, Walras, Cassel-Wald, spatial price, auction market, oligopolistic equilibrium models, transportation and migration equilibrium models- Covers the basics of theory and solution methods both for the complementarity and variational inequality probl...

  14. Light Scattering Spectroscopy: From Elastic to Inelastic

    Science.gov (United States)

    Perelman, Lev T.; Modell, Mark D.; Vitkin, Edward; Hanlon, Eugene B.

    This chapter reviews light scattering spectroscopic techniques in which coherent effects are critical because they define the structure of the spectrum. In the case of elastic light scattering spectroscopy, the targets themselves, such as aerosol particles in environmental science or cells and subcellular organelles in biomedical applications, play the role of microscopic optical resonators. In the case of inelastic light scattering spectroscopy or Raman spectroscopy, the spectrum is created due to light scattering from vibrations in molecules or optical phonons in solids. We will show that light scattering spectroscopic techniques, both elastic and inelastic, are emerging as very useful tools in material and environmental science and in biomedicine.

  15. The ionic equilibrium in the CuSO4–H2SO4–H2O system and the formation of the honeycomb-like structure during copper electrodeposition

    Directory of Open Access Journals (Sweden)

    NEBOJSA D. NIKOLIC

    2008-07-01

    Full Text Available The ionic equilibrium of the species in the CuSO4–H2SO4–H2O system was employed to systematize the conditions of copper electrodeposition leading to the formation of the honeycomb-like structure. The reason why CuSO4 concentrations higher than 0.15 M are unsuitable for the formation of honeycomb-like structures is shown. The range of H2SO4 concentrations enabling the formation of this type of structure was also determined. The conditions leading to the formation of the honeycomb-like structures are: electrodeposition from solutions with lower concentrations of Cu(II ions (0.15 M CuSO4 and less in a concentration range from 0.25 to 1.0 M H2SO4, at a temperature of 18.0±1.0 °C and at overpotentials outside the plateau of the limiting diffusion current density at which hydrogen evolution is vigorous enough to change the hydrodynamic conditions in the near-electrode layer.

  16. Tensile Instability in a Thick Elastic Body

    Science.gov (United States)

    Overvelde, Johannes; Dykstra, David; de Rooij, Rijk; Bertoldi, Katia

    A range of instabilities can occur in soft bodies that undergo large deformation. While most of them arise under compressive forces, it has previously been shown analytically that a tensile instability can occur in an elastic block subjected to equitriaxial tension. Guided by this result, we conducted centimeter-scale experiments on thick elastomeric samples under generalized plane strain conditions and observed for the first time this elastic tensile instability. We found that equibiaxial stretching leads to the formation of a wavy pattern, as regions of the sample alternatively flatten and extend in the out-of-plane direction. Our work uncovers a new type of instability that can be triggered in elastic bodies, enlarging the design space for smart structures that harness instabilities to enhance their functionality.

  17. GABA_A receptor function is regulated by lipid bilayer elasticity

    DEFF Research Database (Denmark)

    Søgaard, Rikke; Werge, Thomas; Berthelsen, Camilla

    2006-01-01

    Docosahexaenoic acid ( DHA) and other polyunsaturated fatty acids ( PUFAs) promote GABA(A) receptor [ (3)H]-muscimol binding, and DHA increases the rate of GABAA receptor desensitization. Triton X-100, a structurally unrelated amphiphile, similarly promotes [ (3)H]-muscimol binding. The mechanism......( s) underlying these effects are poorly understood. DHA and Triton X-100, at concentrations that affect GABAA receptor function, increase the elasticity of lipid bilayers measured as decreased bilayer stiffness using gramicidin channels as molecular force transducers. We have previously shown......-beta-glucoside, capsaicin, and DHA) on GABAA receptor function in mammalian cells. All the compounds promoted GABAA receptor [ (3)H]-muscimol binding by increasing the binding capacity of high- affinity binding without affecting the associated equilibrium binding constant. A semiquantitative analysis found a similar...

  18. Partial stabilization and control of distributed parameter systems with elastic elements

    CERN Document Server

    Zuyev, Alexander L

    2015-01-01

     This monograph provides a rigorous treatment of problems related to partial asymptotic stability and controllability for models of flexible structures described by coupled nonlinear ordinary and partial differential equations or equations in abstract spaces. The text is self-contained, beginning with some basic results from the theory of continuous semigroups of operators in Banach spaces. The problem of partial asymptotic stability with respect to a continuous functional is then considered for a class of abstract multivalued systems on a metric space. Next, the results of this study are applied to the study of a rotating body with elastic attachments. Professor Zuyev demonstrates that the equilibrium cannot be made strongly asymptotically stable in the general case, motivating consideration of the problem of partial stabilization with respect to the functional that represents “averaged” oscillations. The book’s focus moves on to spillover analysis for infinite-dimensional systems with finite-dimensio...

  19. Surface and defect morphologies in anisotropic elastic and piezoelectric solids

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Huajian; Barnett, D.M. [Stanford Univ., CA (United States)

    1996-12-31

    The authors investigate issues related to the equilibrium and stability of surface and line defect morphologies in both piezoelectric and anisotropic elastic solids. Following their previous efforts which established that mechanical stresses in purely elastic solids can promote instability of an initially flat surface with respect to surface roughening, they show that the (initially flat) interface between two dissimilar piezoelectric solids can be unstable when subjected to coupled electromechanical loading. Quite recent cross-sectional observations of electrodeposited thin films by Japanese and British researchers provide experimental confirmation of these predictions. The authors also investigate the occurrence of equilibrium arrangements (zero Peach-Koehler force arrangements) of line defects (dislocations) in anisotropic elastic crystals in the absence of externally applied stresses. Contrary to prevailing opinion, equilibrium arrangements of dislocations under no externally applied stresses appear to be the rule rather than the exception. The existence of such {open_quotes}zero stress arrangements{close_quotes} is fundamental to developing micromechanical models of plastically deforming solids.

  20. Influence of elasticity on the syneresis properties of κ-carrageenan gels.

    Science.gov (United States)

    Ako, Komla

    2015-01-22

    Kappa-carrageenan hydrogels spontaneously release fluid (syneresis) under certain elasticity conditions, which depend on the temperature, the salt concentration in the gel (KCl) and the polysaccharide concentration. Strong and weak gels exhibit notably weak syneresis properties. The maximum syneresis was found at intermediate elasticity where the gel was neither strong nor weak. The variation in the gel composition indicated that the fluid is released according to the thermal retraction coefficient, which depends on the elasticity. Experiments revealed a dynamic equilibrium of the syneresis process where syneresis fluid was not withdrawn. However, once the fluid was removed from the gel surface, the release of solvent starts again if the elasticity is below the compressive pressure in the gel. Therefore, swelling of the gel is suggested as an explanation for the dynamic equilibrium of the syneresis process. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Mapping Isobaric Aging onto the Equilibrium Phase Diagram.

    Science.gov (United States)

    Niss, Kristine

    2017-09-15

    The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts of phase space that are not accessed by the equilibrium liquid. It is found that the temperature dependence of relaxation time is non-Arrhenius even in the isostructural case-challenging the Adam-Gibbs entropy model. Based on the presented data and the idea that aging happens through quasiequilibrium states, we suggest a mapping of the out-of-equilibrium states during isobaric aging to the equilibrium phase diagram. This mapping implies the existence of isostructural lines in the equilibrium phase diagram. The relaxation time is found to depend on the bath temperature, density, and a just single structural parameter, referred to as an effective temperature.

  2. Non-equilibrium responses of PFPE lubricants with various atomistic/molecular architecture at elevated temperature

    Directory of Open Access Journals (Sweden)

    Pil Seung Chung

    2017-05-01

    Full Text Available During the operation of hard disk drive (HDD, the perfluoropolyether (PFPE lubricant experiences elastic or viscous shear/elongation deformations, which affect the performance and reliability of the HDD. Therefore, the viscoelastic responses of PFPE could provide a finger print analysis in designing optimal molecular architecture of lubricants to control the tribological phenomena. In this paper, we examine the rheological responses of PFPEs including storage (elastic and loss (viscous moduli (G′ and G″ by monitoring the time-dependent-stress-strain relationship via non-equilibrium molecular dynamics simulations. We analyzed the rheological responses by using Cox-Merz rule, and investigated the molecular structural and thermal effects on the solid-like and liquid-like behaviors of PFPEs. The temperature dependence of the endgroup agglomeration phenomena was examined, where the functional endgroups are decoupled as the temperature increases. By analyzing the relaxation processes, the molecular rheological studies will provide the optimal lubricant selection criteria to enhance the HDD performance and reliability for the heat-assisted magnetic recording applications.

  3. Numerical investigation of elastic modes of propagation in helical waveguides.

    Science.gov (United States)

    Treyssède, Fabien

    2007-06-01

    Steel multi-wire cables are widely employed in civil engineering. They are usually made of a straight core and one layer of helical wires. In order to detect material degradation, nondestructive evaluation methods based on ultrasonics are one of the most promising techniques. However, their use is complicated by the lack of accurate cable models. As a first step, the goal of this paper is to propose a numerical method for the study of elastic guided waves inside a single helical wire. A finite element (FE) technique is used based on the theory of wave propagation inside periodic structures. This method avoids the tedious writing of equilibrium equations in a curvilinear coordinate system yielding translational invariance along the helix centerline. Besides, no specific programming is needed inside a conventional FE code because it can be implemented as a postprocessing step of stiffness, mass and damping matrices. The convergence and accuracy of the proposed method are assessed by comparing FE results with Pochhammer-Chree solutions for the infinite isotropic cylinder. Dispersion curves for a typical helical waveguide are then obtained. In the low-frequency range, results are validated with a helical Timoshenko beam model. Some significant differences with the cylinder are observed.

  4. Introduction to linear elasticity

    CERN Document Server

    Gould, Phillip L

    2013-01-01

    Introduction to Linear Elasticity, 3rd Edition, provides an applications-oriented grounding in the tensor-based theory of elasticity for students in mechanical, civil, aeronautical, and biomedical engineering, as well as materials and earth science. The book is distinct from the traditional text aimed at graduate students in solid mechanics by introducing the subject at a level appropriate for advanced undergraduate and beginning graduate students. The author's presentation allows students to apply the basic notions of stress analysis and move on to advanced work in continuum mechanics, plasticity, plate and shell theory, composite materials, viscoelasticity and finite method analysis. This book also:  Emphasizes tensor-based approach while still distilling down to explicit notation Provides introduction to theory of plates, theory of shells, wave propagation, viscoelasticity and plasticity accessible to advanced undergraduate students Appropriate for courses following emerging trend of teaching solid mechan...

  5. Ab Initio Investigation on Structural, Elastic and Electronic Properties of η-Phase Cu4.5Ni1Au0.5Sn5 and Cu5Ni1Sn4.5In0.5 Intermetallic Compounds

    Science.gov (United States)

    Li, Xuezheng; Ma, Yong; Zhou, Wei; Wu, Ping

    2017-10-01

    The structural, elastic and electronic properties of quaternary intermetallic compounds η-Cu4.5Ni1Au0.5Sn5 and η-Cu5Ni1Sn4.5In0.5 are investigated by an ab initio method. The calculated heat of formation determines preferential occupancy sites for Ni, Au and In atoms which lead to thermodynamically stable compounds. Variation of lattice constants reveals that the change of atomic bonding has a directional discrepancy in η-Cu4.5Ni1Au0.5Sn5; the polycrystalline moduli obtained from single-crystal elastic stiffness show an increase after both Ni/Au and Ni/In additions. Also, the anisotropy of Young's modulus and shear modulus is significantly weakened in η-Cu4.5Ni1Au0.5Sn5. The density of states and maps of charge density distribution suggest that the atomic bonding in the quaternary intermetallic compounds is strengthened by the addition of Ni and Au but weakened by the addition of In.

  6. Photoacoustic elastic bending in thin film—Substrate system

    Energy Technology Data Exchange (ETDEWEB)

    Todorović, D. M., E-mail: dmtodor@imsi.bg.ac.rs [Institute for Multidisciplinary Research, University of Belgrade, P.O. Box 33, 11030 Belgrade (Serbia); Rabasović, M. D.; Markushev, D. D. [Institute of Physics, University of Belgrade, Pregrevica 118, 11080 Belgrade-Zemun (Serbia)

    2013-12-07

    Theoretical model for optically excited two-layer elastic plate, which includes plasmaelastic, thermoelastic, and thermodiffusion mechanisms, is given in order to study the dependence of the photoacoustic (PA) elastic bending signal on the optical, thermal, and elastic properties of thin film—substrate system. Thin film-semiconductor sample (in our case Silicon) is modeled by simultaneous analysis of the plasma, thermal, and elastic wave equations. Multireflection effects in thin film are included in theoretical model and analyzed. Relations for the amplitude and phase of electronic and thermal elastic bending in the optically excited two-layer mechanically-supported circular plate are derived. Theoretical analysis of the thermodiffusion, plasmaelastic, and thermoelastic effects in a sample-gas-microphone photoacoustic detection configuration is given. Two normalization procedures of the photoacoustic elastic bending signal in function of the modulation frequency of the optical excitation are established. Given theoretical model can be used for various photoacoustic detection configurations, for example, in the study of optical, thermal, and elastic properties of the dielectric-semiconductor or metal-semiconductor structure, etc., Theoretical analysis shows that it is possible to develop new noncontact and nondestructive experimental method—PA elastic bending method for thin film study, with possibility to obtain the optical, thermal, and elastic parameters of the film thinner than 1 μm.

  7. A Quasi-Variational Approach for the Dynamic Oligopolistic Market Equilibrium Problem

    Directory of Open Access Journals (Sweden)

    Annamaria Barbagallo

    2013-01-01

    Full Text Available The paper is concerned with the dynamic oligopolistic market equilibrium problem in the realistic case in which we allow the presence of capacity constraints and production excesses and, moreover, we assume that the production function depends not only on the time but also on the equilibrium distribution. As a consequence, we introduce the generalized dynamic Cournot-Nash principle in the elastic case and prove the equivalence between this equilibrium definition and a suitable evolutionary quasi-variational inequality. For completeness we make the analysis of existence, regularity, and sensitivity of the solution. In the end, a numerical example is provided.

  8. Napoleon Is in Equilibrium

    Science.gov (United States)

    Phillips, Rob

    2015-03-01

    It has been said that the cell is the test tube of the twenty-first century. If so, the theoretical tools needed to quantitatively and predictively describe what goes on in such test tubes lag sorely behind the stunning experimental advances in biology seen in the decades since the molecular biology revolution began. Perhaps surprisingly, one of the theoretical tools that has been used with great success on problems ranging from how cells communicate with their environment and each other to the nature of the organization of proteins and lipids within the cell membrane is statistical mechanics. A knee-jerk reaction to the use of statistical mechanics in the description of cellular processes is that living organisms are so far from equilibrium that one has no business even thinking about it. But such reactions are probably too hasty given that there are many regimes in which, because of a separation of timescales, for example, such an approach can be a useful first step. In this article, we explore the power of statistical mechanical thinking in the biological setting, with special emphasis on cell signaling and regulation. We show how such models are used to make predictions and describe some recent experiments designed to test them. We also consider the limits of such models based on the relative timescales of the processes of interest.

  9. Beyond equilibrium climate sensitivity

    Science.gov (United States)

    Knutti, Reto; Rugenstein, Maria A. A.; Hegerl, Gabriele C.

    2017-10-01

    Equilibrium climate sensitivity characterizes the Earth's long-term global temperature response to increased atmospheric CO2 concentration. It has reached almost iconic status as the single number that describes how severe climate change will be. The consensus on the 'likely' range for climate sensitivity of 1.5 °C to 4.5 °C today is the same as given by Jule Charney in 1979, but now it is based on quantitative evidence from across the climate system and throughout climate history. The quest to constrain climate sensitivity has revealed important insights into the timescales of the climate system response, natural variability and limitations in observations and climate models, but also concerns about the simple concepts underlying climate sensitivity and radiative forcing, which opens avenues to better understand and constrain the climate response to forcing. Estimates of the transient climate response are better constrained by observed warming and are more relevant for predicting warming over the next decades. Newer metrics relating global warming directly to the total emitted CO2 show that in order to keep warming to within 2 °C, future CO2 emissions have to remain strongly limited, irrespective of climate sensitivity being at the high or low end.

  10. Studies of elastic-plastic instabilities

    DEFF Research Database (Denmark)

    Tvergaard, Viggo

    1999-01-01

    Analyses of plastic instabilities are reviewed, with focus on results in structural mechanics as well as continuum mechanics. First the basic theories for bifurcation and post-bifurcation behavior are briefly presented. Then, localization of plastic flow is discussed, including shear band formation...... in solids, localized necking in biaxially stretched metal sheets, and the analogous phenomenon of buckling localization in structures. Also some recent results for cavitation instabilities in elastic-plastic solids are reviewed....

  11. An equilibrium and kinetic modeling

    African Journals Online (AJOL)

    SERVER

    2007-06-18

    Jun 18, 2007 ... The Langmuir and Freundlich adsorption models fitted well with the equilibrium data of the process studied. ... followed the first order rate expression. Key words: Penicillin-G wastewater, Phanerochate chrysosporium, equilibrium, kinetic study. ... Ammonia-nitrogen (mg/l). 300 - 500. Total phosphate (mg/l).

  12. Non-equilibrium phase transitions

    CERN Document Server

    Henkel, Malte; Lübeck, Sven

    2009-01-01

    This book describes two main classes of non-equilibrium phase-transitions: (a) static and dynamics of transitions into an absorbing state, and (b) dynamical scaling in far-from-equilibrium relaxation behaviour and ageing. The first volume begins with an introductory chapter which recalls the main concepts of phase-transitions, set for the convenience of the reader in an equilibrium context. The extension to non-equilibrium systems is made by using directed percolation as the main paradigm of absorbing phase transitions and in view of the richness of the known results an entire chapter is devoted to it, including a discussion of recent experimental results. Scaling theories and a large set of both numerical and analytical methods for the study of non-equilibrium phase transitions are thoroughly discussed. The techniques used for directed percolation are then extended to other universality classes and many important results on model parameters are provided for easy reference.

  13. A Multiperiod Equilibrium Pricing Model

    Directory of Open Access Journals (Sweden)

    Minsuk Kwak

    2014-01-01

    Full Text Available We propose an equilibrium pricing model in a dynamic multiperiod stochastic framework with uncertain income. There are one tradable risky asset (stock/commodity, one nontradable underlying (temperature, and also a contingent claim (weather derivative written on the tradable risky asset and the nontradable underlying in the market. The price of the contingent claim is priced in equilibrium by optimal strategies of representative agent and market clearing condition. The risk preferences are of exponential type with a stochastic coefficient of risk aversion. Both subgame perfect strategy and naive strategy are considered and the corresponding equilibrium prices are derived. From the numerical result we examine how the equilibrium prices vary in response to changes in model parameters and highlight the importance of our equilibrium pricing principle.

  14. The role of mode of delivery on elastic fiber architecture and vaginal vault elasticity: a rodent model study.

    Science.gov (United States)

    Downing, Keith T; Billah, Mubashir; Raparia, Eva; Shah, Anup; Silverstein, Moshe C; Ahmad, Amanda; Boutis, Gregory S

    2014-01-01

    We report on an experimental study of the role of mode of delivery and pregnancy on the architecture of vaginal elastic fibers and vaginal vault elasticity in female Sprague-Dawley rats. In primiparous rats submitted to spontaneous or Cesarean delivery and virgin rats submitted to simulated delivery, the tortuosity of elastic fibers (defined as the ratio of length to end-to-end distance) was observed to decrease when measured from two days to two weeks postpartum. In addition, the measured tortuosity of elastic fibers in multiparous rats was greater than that of virgin rats. The tortuosity of elastic fibers of all rats measured at two days postpartum was found to be similar to that of multiparous rats. At two weeks postpartum the measured tortuosity of vaginal elastic fibers was indistinguishable from virgin rats, regardless of the delivery method. Borrowing from the field of polymer physics, a model is suggested that connects elastic fiber tortuosity to the resulting tension under an applied stress; fibers having high tortuosity are expected to provide less structural support than more linear, low tortuosity fibers. To probe the macroscopic effects in elasticity due to architectural changes observed in elastic fibers, we have measured the stiffness of the vaginal vault in each cohort using a pressure-infusion system. The vaginal vault stiffness of all primiparous rats measured two weeks postpartum was greater than that measured two days postpartum. In addition, the vaginal vault of virgin rats was stiffer than that of multiparous rats. These observations confirmed that vaginal vault elastic fibers undergo significant remodeling due to pregnancy and parturition, and that the complex remodeling may be a significant contributor to tissue elasticity. Remarkably, regardless of the mode of delivery or simulated tissue trauma, elastic fiber tortuosity is observed to decrease from two days to two weeks postpartum indicating the onset of repair and recovery of tissue

  15. A DYNAMIC VARIATION PRINCIPLE FOR ELASTIC-FLUID CONTACTS, APPLIED TO ELASTOHYDRODYNAMIC LUBRICATION THEORY

    NARCIS (Netherlands)

    Groesen, E. van; Verstappen, R.W.C.P.

    1990-01-01

    This paper discusses the variational structure of the line contact problem between an elastic medium and a fluid. The equations for the deformation in the elastic material, and for the flow of the viscous fluid are assumed to be determined from an elastic energy E and a power functional P

  16. On the Existence of Evolutionary Learning Equilibriums

    Directory of Open Access Journals (Sweden)

    Masudul Alam Choudhury

    2011-12-01

    Full Text Available The usual kinds of Fixed-Point Theorems formalized on the existence of competitive equilibrium that explain much of economic theory at the core of economics can operate only on bounded and closed sets with convex mappings. But these conditions are hardly true of the real world of economic and financial complexities and perturbations. The category of learning sets explained by continuous fields of interactive, integrative and evolutionary behaviour caused by dynamic preferences at the individual and institutional and social levels cannot maintain the assumption of closed, bounded and convex sets. Thus learning sets and multi-system inter-temporal relations explained by pervasive complementarities and  participation between variables and entities, and evolution by learning, have evolutionary equilibriums. Such a study requires a new methodological approach. This paper formalizes such a methodology for evolutionary equilibriums in learning spaces. It briefly points out the universality of learning equilibriums in all mathematical structures. For a particular case though, the inter-systemic interdependence between sustainable development and ethics and economics in the specific understanding of learning domain is pointed out.

  17. Bayesian equilibrium inference in the Minerva framework

    Science.gov (United States)

    Svensson, Jakob; Ford, Oliver; Kwak, Sehyun; Appel, Lynton; Rahbarnia, Kian; Geiger, Joachim; Schilling, Jonathan

    2017-10-01

    The Minerva framework is a scientific modelling system based on Bayesian forward modelling and is used at a number of experiments. The structure of the framework makes it possible to combine flux function based, axisymmetric or full 3D models. A general modularity approach makes it easy to replace underlying physics models, such as the model for force balance and corresponding current distribution. We will give an overview of the different models within Minerva for inference of equilibrium field and flux surfaces, for both tokamaks and stellarators. For axisymmetric devices, three methods of increasing complexity, Gaussian process based Current Tomography (CT), an iterative Grad-Shafranov solver, and a full nonlinear Grad-Shafranov based model, will be demonstrated for the JET device. The novel nonlinear Grad-Sharanov model defines a proper posterior distribution for the equilibrium problem thus defines the space of possible equilibrium solutions, and has the capacity to include any nonlinear constraints (e.g. from models of profile diagnostics). The Bayesian approach further allows uncertainties on the equilibrium parameters to be calculated. For the W7-X stellarator, two models based on the VMEC 3D solver and a fast function parameterization approximation will be demonstrated.

  18. Determination of elastic modulus in nickel alloy from ultrasonic ...

    Indian Academy of Sciences (India)

    Materials Science and Technology Division, National Metallurgical Laboratory, Jamshedpur 831 007, India. MS received 2 December 2008; revised 28 January 2011. Abstract. Elastic constants relate technological, structural and safety aspects to various materials phenomena and to their fundamental interatomic forces.

  19. 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.

  20. Influence of the number of passes under equal-channel angular pressing on the elastic-plastic properties, durability, and defect structure of the Al + 0.2 wt % Sc alloy

    Science.gov (United States)

    Betekhtin, V. I.; Sklenicka, V.; Saxl, I.; Kardashev, B. K.; Kadomtsev, A. G.; Narykova, M. V.

    2010-08-01

    The regularities of the influence of the number of passes under equal-channel angular pressing on the mechanical properties and defect structure of an aluminum alloy have been elucidated. It has been established that the degradation of the mechanical properties (a decrease in the durability) is associated with the formation of nanoregions of an excess free volume in the course of severe plastic deformation under equalchannel angular pressing. A correlation between the nucleation of excess free volume regions and the formation of high-angle grain boundaries under equal-channel angular pressing has been revealed. The nature of the influence of severe plastic deformation on the elastic modulus, the vibration decrement, and the microplastic flow stress has been analyzed.

  1. A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique tetra(pyrazolate)-bridged tricopper(ii) core: solution equilibrium, structure and catecholase activity.

    Science.gov (United States)

    Szorcsik, Attila; Matyuska, Ferenc; Bényei, Attila; Nagy, Nóra V; Szilágyi, Róbert K; Gajda, Tamás

    2016-10-14

    Copper(ii) complexes of a polydentate tripodal ligand L × 3HCl (L = N,N',N''-tris(5-pyrazolylmethyl)-cis,cis-1,3,5-triaminocyclohexane) were characterized in both solution and solid states. Combined evaluation of potentiometric, UV-VIS, and EPR data indicated the formation of two mononuclear (CuHL, CuL) and three trinuclear (Cu3H-xL2, x = 2, 3, 4) complexes. The high stability and spectroscopic properties of the CuL species indicate a coordination of two pyrazole rings in addition to the three secondary amino groups of L in a square pyramidal geometry. In parallel with the formation of trinuclear species, intense charge transfer bands appear at around 400-500 nm, which indicate the formation of pyrazolate-bridged complexes. The crystal structure of [Cu3H-4L2](ClO4)2·5H2O (1) reveals the formation of a unique trinuclear complex that features a tetra(pyrazolate)-bridged linear tricopper(ii) core. The CuCu interatomic distances are around 3.8 Å. The two peripheral copper(ii) ions have a slightly distorted square pyramidal geometry. The four pyrazole rings bound to the peripheral copper(ii) ions are deprotonated and create a flattened tetrahedral environment for the central copper(ii), i.e. the formation of the trinuclear complexes is under the allosteric control of the two peripheral copper(ii) ions. The triply deprotonated trinuclear complex is an efficient catechol oxidase mimic with a surprisingly low pH optimum at pH = 5.6. Since the mononuclear CuL species is not able to promote the oxidation of 3,5-di-tert-butylcatechol, we assume that the central copper(ii) ion of the trinuclear complex with an unsaturated coordination sphere has a fundamental role in the binding and oxidation of the substrate. The experimental and structural details were further elaborated by a series of hybrid density functional theory calculations that support the presence of an antiferromagnetically coupled ground state. However, the magnitude and the pattern of spin coupling are

  2. Molecular structures of two metal tetrakis(tetrahydroborates), Zr(BH4)(4) and U(BH4)(4): equilibrium conformations and barriers to internal rotation of the triply bridging BH4 groups.

    Science.gov (United States)

    Haaland, Arne; Shorokhov, Dmitry J; Tutukin, Andrey V; Volden, Hans Vidar; Swang, Ole; McGrady, G Sean; Kaltsoyannis, Nikolas; Downs, Anthony J; Tang, Christina Y; Turner, John F C

    2002-12-16

    The molecular structures of Zr[(mu-H)(3)BH](4) and U[(mu-H)(3)BH](4) have been investigated by density functional theory (DFT) calculations and gas electron diffraction (GED). The triply bridged bonding mode of the tetrahydroborate groups in the former is confirmed, but both DFT calculations and GED structure refinements indicate that the BH(4) groups are rotated some 12 degrees away from the orientation in which the three bridging B-H bonds are staggered with respect to the opposing ZrB(3) fragment. As a result the symmetry of the equilibrium conformation is reduced from T(d) to T. Bond distances and valence angles are as follows (DFT/GED): Zr-B = 232.2/232.4(5) pm; Zr-H(b) = 214.8/214.4(6) pm; B-H(b) = 125.3/127.8(8) pm; B-H(t) = 119.4/118.8(17) pm; angle ZrBH(b) = 66.2/65.6(3) degrees; the smallest dihedral angle of type tau(BZrBH(b)) = 48/45(2) degrees. DFT calculations on Hf(BH(4))(4) indicate that the structure of this molecule is very similar to that of the Zr analogue. Matrix-isolation IR spectroscopy and DFT calculations on U(BH(4))(4) show that while the polymeric solid-state structure is characterized by terminal triply bridging and metal-metal bridging bidentate BH(4) groups, all BH(4) groups are triply bridging in the gaseous monomer. Calculations with one of the two nonbonding 5f electrons on U occupying an a(1) and the other distributed equally among the three t(2) orbitals indicate that the equilibrium conformation has T(d) symmetry, i.e. that the three B-H(b) bonds of each tetrahydroborate group are exactly staggered with respect to the opposing UB(3) fragment with tau(BUBH(b)) = 60 degrees. Calculations including spin-orbit interactions indicate that Jahn-Teller distortions from T(d) symmetry are either absent or very small. The best agreement between observed and calculated GED intensity data was obtained for a model of T(d) symmetry, but models of T symmetry with dihedral angles tau(BUBH(b)) > 42 degrees cannot be ruled out. Bond distances and

  3. FLIGHT DYNAMICS MODEL OF ONE CLASS OF AIRCRAFT WITH A VIEW OF ELASTIC CONSTRUCTION

    OpenAIRE

    2016-01-01

    It remains urgent problem of damping of elastic vibrations occurring aircraft structure means the automatic control systems on board. In solving this problem the aircraft elastic model is the basis for the synthesis of control laws and analysis of closed-loop system "control object - the regulator." In general, the problem of mathematical modeling of flight dynamics of the elastic aircraft breaks for at least another two objectives, one of which - direct simulation of the behavior of elastic ...

  4. Add-on unidirectional elastic metamaterial plate cloak

    OpenAIRE

    Min Kyung Lee; Yoon Young Kim

    2016-01-01

    Metamaterial cloaks control the propagation of waves to make an object invisible or insensible. To manipulate elastic waves in space, a metamaterial cloak is typically embedded in a base system that includes or surrounds a target object. The embedding is undesirable because it structurally weakens or permanently alters the base system. In this study, we propose a new add-on metamaterial elastic cloak that can be placed over and mechanically coupled with a base structure without embedding. We ...

  5. [The improvement of the abilities to maintain motor coordination and equilibrium in the students presenting with the functional disorders of the musculoskeletal system by introducing the elements of therapeutic physical training into the structure of academic schedule of physical education].

    Science.gov (United States)

    Kapilevich, L V; Davlet'yarova, K V; Ovchinnikova, N A

    The problem of deterioration of the health status in the university students at present remains as topical as it was before being a major cause of impaired working capacity, disability and/or poor social adaptation of the large number of graduates. It has been proposed to introduce a class of therapeutic physical training (TPT) into the schedule of physical education for the students. The objective of the present study was to evaluate the effectiveness of the formation of the skills needed to maintain motor coordination and equilibrium in the students presenting with the functional disorders of the musculoskeletal system (MSS) including scoliosis by the introduction of the elements of therapeutic physical training into their academic schedules. The main study group was comprised of 32 students (men) at the age of 18-19 years presenting with the disorders of the musculoskeletal system (type III scoliosis, osteochondropathy, and osteochondrosis). The students of this group received a curriculum aimed at improving their motor skills with the emphasis laid on the selected elements of therapeutic physical training. The control group was composed of 17 students without disorders of the musculoskeletal system who attended the physical education classes following the traditional program. The coordination abilities and balance skills were evaluated based on the analysis with the use of the Stabilan-1 stabilographic apparatus. In addition, the stability test and the Romberg test with open and closed eyes were performed. The results of the study give evidence that the introduction of the elements of therapeutic physical training into the structure of academic schedule of physical education for the students suffering from diseases of the musculoskeletal system has beneficial effect on the parameters of stability and the general ability to maintain the posture and balance. Specifically, in the beginning of the academic year, the students of the main study group presenting with

  6. Mathematical foundations of elasticity

    CERN Document Server

    Marsden, Jerrold E

    1994-01-01

    This advanced-level study approaches mathematical foundations of three-dimensional elasticity using modern differential geometry and functional analysis. It is directed to mathematicians, engineers and physicists who wish to see this classical subject in a modern setting with examples of newer mathematical contributions. Prerequisites include a solid background in advanced calculus and the basics of geometry and functional analysis.The first two chapters cover the background geometry ― developed as needed ― and use this discussion to obtain the basic results on kinematics and dynamics of con

  7. Spontaneity and Equilibrium: Why "?G Equilibrium" Are Incorrect

    Science.gov (United States)

    Raff, Lionel M.

    2014-01-01

    The fundamental criteria for chemical reactions to be spontaneous in a given direction are generally incorrectly stated as ?G equilibrium are also misstated as being ?G = 0 or ?A = 0. Following a brief review of the…

  8. Automated method for determination of dissolved organic carbon-water distribution constants of structurally diverse pollutants using pre-equilibrium solid-phase microextraction.

    Science.gov (United States)

    Ripszam, Matyas; Haglund, Peter

    2015-02-01

    Dissolved organic carbon (DOC) plays a key role in determining the environmental fate of semivolatile organic environmental contaminants. The goal of the present study was to develop a method using commercially available hardware to rapidly characterize the sorption properties of DOC in water samples. The resulting method uses negligible-depletion direct immersion solid-phase microextraction (SPME) and gas chromatography-mass spectrometry. Its performance was evaluated using Nordic reference fulvic acid and 40 priority environmental contaminants that cover a wide range of physicochemical properties. Two SPME fibers had to be used to cope with the span of properties, 1 coated with polydimethylsiloxane and 1 coated with polystyrene divinylbenzene polydimethylsiloxane, for nonpolar and semipolar contaminants, respectively. The measured DOC-water distribution constants showed reasonably good reproducibility (standard deviation ≤ 0.32) and good correlation (R(2)  = 0.80) with log octanol-water partition coefficients for nonpolar persistent organic pollutants. The sample pretreatment is limited to filtration, and the method is easy to adjust to different DOC concentrations. These experiments also utilized the latest SPME automation that largely decreases total cycle time (to 20 min or shorter) and increases sample throughput, which is advantageous in cases when many samples of DOC must be characterized or when the determinations must be performed quickly, for example, to avoid precipitation, aggregation, and other changes of DOC structure and properties. The data generated by this method are valuable as a basis for transport and fate modeling studies. © 2014 SETAC.

  9. Glyphosate complexation to aluminium(III). An equilibrium and structural study in solution using potentiometry, multinuclear NMR, ATR-FTIR, ESI-MS and DFT calculations.

    Science.gov (United States)

    Purgel, Mihály; Takács, Zoltán; Jonsson, Caroline M; Nagy, Lajos; Andersson, Ingegärd; Bányai, István; Pápai, Imre; Persson, Per; Sjöberg, Staffan; Tóth, Imre

    2009-11-01

    The stoichiometries and stability constants of a series of Al(3+)-N-phosponomethyl glycine (PMG/H(3)L) complexes have been determined in acidic aqueous solution using a combination of precise potentiometric titration data, quantitative (27)Al and (31)P NMR spectra, ATR-FTIR spectrum and ESI-MS measurements (0.6M NaCl, 25 degrees C). Besides the mononuclear AlH(2)L(2+), Al(H(2)L)(HL), Al(HL)(2)(-) and Al(HL)L(2-), dimeric Al(2)(HL)L(+) and trinuclear Al(3)H(5)L(4)(2+) complexes have been postulated. (1)H and (31)P NMR data show that different isomers co-exist in solution and the isomerization reactions are slow on the (31)P NMR time scale. The geometries of monomeric and dimeric complexes likely double hydroxo bridged and double phosphonate bridged isomers have been optimized using DFT ab initio calculations starting from rational structural proposals. Energy calculations using the PCM solvation method also support the co-existence of isomers in solutions.

  10. Elastic properties of fly ash-stabilized mixes

    Directory of Open Access Journals (Sweden)

    Sanja Dimter

    2015-12-01

    Full Text Available Stabilized mixes are used in the construction of bearing layers in asphalt and concrete pavement structures. Two nondestructive methods: resonant frequency method and ultrasonic pulse velocity method, were used for estimation of elastic properties of fly ash–stabilized mixes. Stabilized mixes were designed containing sand from the river Drava and binder composed of different share of cement and fly ash. The aim of the research was to analyze the relationship between the dynamic modulus of elasticity determined by different nondestructive methods. Data showed that average value of elasticity modulus obtained by the ultrasound velocity method is lower than the values of elasticity modulus obtained by resonant frequency method. For further analysis and enhanced discussion of elastic properties of fly ash stabilized mixes, see Dimter et al. [1].

  11. EQUILIBRIUM CONDITION OF RESIDUAL EDGE WEDGE-TYPE NANOTWIN IN POST-DEFORMED SOLID BODY

    Directory of Open Access Journals (Sweden)

    Yu. V. Vasilevich

    2017-01-01

    Full Text Available An equilibrium condition of residual edge wedge-type nanotwin in a deformed solid body has been derived in the paper. The condition conclusion is based on the necessity to ensure an equilibrium of force balance acting on every twinning dislocation from the side of the rest twin dislocations. In this case dislocation structure and stress condition at nanotwin mouth have not been taken into account. Results of dislocation theory obtained in the framework of elasticity theory and continuum mechanics have been used in the paper. The paper has considered a component of the resultant force acting in a twinning plane under an assumption that there is no motion of twinning dislocations in the direction which is perpendicular to the twinning plane. The following condition has been made in the model: a discrete distribution of twinning dislocations at twin boundaries. In order to reduce cumbersome calculations a limited number of twinning dislocations has been considered in the paper and an assumption has been made about small value of a helical component in the Burgers vector, in other words the paper has considered an edge nanotwin. In order to decrease a number of equations in the system of equilibrium conditions a symmetric property of a shear component in a stress tensor has been used in the paper. The paper contains description how restrictions on the order of twinning dislocation arrangement on twin boundaries have been imposed. In this case it has been assumed that an arrangement of twinning dislocation pairs in different twin boundaries is in one plane which is perpendicular to the twinning plane. It is necessary to keep in mind that only one twinning dislocation can be located in one twinning plane. Calculations have shown that it is possible to ensure a stable and unstable equilibrium of an edge nanotwin in an ideal unloaded crystal. Sustainable balance is provided by alignment of twinning dislocations in a wall. This leads to a twin

  12. Philicities, Fugalities, and Equilibrium Constants.

    Science.gov (United States)

    Mayr, Herbert; Ofial, Armin R

    2016-05-17

    . Benzhydrylium ions (diarylcarbenium ions) with para- and meta-substituents are used as reference compounds for these investigations, because their Lewis acidities and electrophilicities can be varied by many orders of magnitude, while the steric surroundings of the reaction centers are kept constant. The rate constants for their reactions with nucleophiles correlate linearly over a wide range with the Lewis acidities of the benzhydrylium ions: from slow reactions with late transition states to very fast reactions with early, reactant-like transition states (including reactions which proceed without an enthalpic barrier, ΔH(⧧) = 0). Thus, unequivocal evidence is obtained that even within a series of closely related reactions, the Leffler-Hammond α cannot be a measure for the position of the transition state. Differences in intrinsic barriers lead to deviations from the linear rate-equilibrium correlations and give rise to counterintuitive phenomena. Thus, 1,4-diazabicyclo[2.2.2]octane (DABCO) reacts with lower intrinsic barriers than 4-(dimethylamino)pyridine (DMAP) and, therefore, is a stronger nucleophile as well as a better nucleofuge than DMAP. Common synthetically used SN2 reactions are presented, in which weak nucleophiles replace stronger ones. Whereas solvolysis rates of alkoxy- and alkyl-substituted benzhydryl derivatives correlate linearly with the Lewis acidities of the resulting carbenium ions, this is not the case for amino-substituted benzhydrylium ions, where differences in intrinsic barriers play a major role. The common rule that a structural variation, which increases the electrophilicity of a carbocation at the same time reduces its electrofugality, does not hold any longer. The need to systematically analyze the role of intrinsic barriers is emphasized.

  13. Cell wall elasticity: I. A critique of the bulk elastic modulus approach and an analysis using polymer elastic principles

    Science.gov (United States)

    Wu, H. I.; Spence, R. D.; Sharpe, P. J.; Goeschl, J. D.

    1985-01-01

    The traditional bulk elastic modulus approach to plant cell pressure-volume relations is inconsistent with its definition. The relationship between the bulk modulus and Young's modulus that forms the basis of their usual application to cell pressure-volume properties is demonstrated to be physically meaningless. The bulk modulus describes stress/strain relations of solid, homogeneous bodies undergoing small deformations, whereas the plant cell is best described as a thin-shelled, fluid-filled structure with a polymer base. Because cell walls possess a polymer structure, an alternative method of mechanical analysis is presented using polymer elasticity principles. This initial study presents the groundwork of polymer mechanics as would be applied to cell walls and discusses how the matrix and microfibrillar network induce nonlinear stress/strain relationships in the cell wall in response to turgor pressure. In subsequent studies, these concepts will be expanded to include anisotropic expansion as regulated by the microfibrillar network.

  14. Elastic emission polishing

    Energy Technology Data Exchange (ETDEWEB)

    Loewenthal, M.; Loseke, K.; Dow, T.A.; Scattergood, R.O.

    1988-12-01

    Elastic emission polishing, also called elastic emission machining (EEM), is a process where a stream of abrasive slurry is used to remove material from a substrate and produce damage free surfaces with controlled surface form. It is a noncontacting method utilizing a thick elasto-hydrodynamic film formed between a soft rotating ball and the workpiece to control the flow of the abrasive. An apparatus was built in the Center, which consists of a stationary spindle, a two-axis table for the workpiece, and a pump to circulate the working fluid. The process is controlled by a programmable computer numerical controller (CNC), which presently can operate the spindle speed and movement of the workpiece in one axis only. This apparatus has been used to determine material removal rates on different material samples as a function of time, utilizing zirconium oxide (ZrO{sub 2}) particles suspended in distilled water as the working fluid. By continuing a study of removal rates the process should become predictable, and thus create a new, effective, yet simple tool for ultra-precision mechanical machining of surfaces.

  15. Measurement of tissue-radiation dosage using a thermal steady-state elastic shear wave.

    Science.gov (United States)

    Chang, Sheng-Yi; Hsieh, Tung-Sheng; Chen, Wei-Ru; Chen, Jin-Chung; Chou, Chien

    2017-08-01

    A biodosimeter based on thermal-induced elastic shear wave (TIESW) in silicone acellular porcine dermis (SAPD) at thermal steady state has been proposed and demonstrated. A square slab SAPD treated with ionizing radiation was tested. The SAPD becomes a continuous homogeneous and isotropic viscoelastic medium due to the generation of randomly coiled collagen fibers formed from their bundle-like structure in the dermis. A harmonic TIESW then propagates on the surface of the SAPD as measured by a nanometer-scaled strain-stress response under thermal equilibrium conditions at room temperature. TIESW oscillation frequency was noninvasively measured in real time by monitoring the transverse displacement of the TIESW on the SAPD surface. Because the elastic shear modulus is highly sensitive to absorbed doses of ionizing radiation, this proposed biodosimeter can become a highly sensitive and noninvasive method for quantitatively determining tissue-absorbed dosage in terms of TIESW’s oscillation frequency. Detection sensitivity at 1 cGy and dynamic ranges covering 1 to 40 cGy and 80 to 500 cGy were demonstrated.

  16. Medical Ultrasonic Elasticity Imaging Techniques

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, Mok Keun [Department of Electronics and Communications Engineering, Daejin University, Pocheon (Korea, Republic of)

    2012-10-15

    Breast and prostate tumors or cancers tend to be stiffer than the surrounding normal tissue. However, the difference in echogenicity between cancerous and normal tissues is not clearly distinguishable in ultrasound B-mode imaging. Thus, imaging the stiffness contrast between the two different tissue types helps to diagnose lesions quantitatively, and such a method of imaging the elasticity of human tissue is termed ultrasound elasticity imaging. Recently, elasticity imaging has become an effective complementary diagnostic modality along with ultrasound B-mode imaging. This paper presents various elasticity imaging methods that have been reported up to now and describes their characteristics and principles of operation.

  17. SIMULATION OFTHERMO-ELASTICS PROPERTIESOFTHERMALBARRIERCOATINGS

    Directory of Open Access Journals (Sweden)

    A.M.Ferouani M. Ferouani

    2015-07-01

    Full Text Available Thermal barrier coatings are used to protect different parts in compressors and turbines from heat. They are generally composed of two layers, one metallic layer providing resistance to heat corrosion and oxidation, and one thermally insulating ceramic layer. Two different techniques are industrially used. Plasma spray results in a lamellar structure granting a low thermal conductivity, but with a low thermal expansion compliance. Electron Beam Physical Vapour Deposition generates a columnar structure allowing a better accommodation of the thermal expansion stresses, entailing improved lifetime of the coating, but with a higher thermal conductivity. The aim of the paper presented here is to develop a procedure of analysis based on the micro structural observation for the prediction of the properties of new coatings in court of industrial development and to predict the effect of the posterior thermal treatment on the properties of the coatings carried out. For a given coating, one has to calculate linear elasticity and its evolution with the temperature as well as thermal expansion, aiming at predicting different parameters related to the in service deterioration.  

  18. Non-Equilibrium Quantum Dissipation

    OpenAIRE

    Segal, Dvira; Reichman, David R.; Millis, Andrew J.

    2007-01-01

    Dissipative processes in non-equilibrium many-body systems are fundamentally different than their equilibrium counterparts. Such processes are of great importance for the understanding of relaxation in single molecule devices. As a detailed case study, we investigate here a generic spin-fermion model, where a two-level system couples to two metallic leads with different chemical potentials. We present results for the spin relaxation rate in the nonadiabatic limit for an arbitrary coupling to ...

  19. Effect of particle-size dynamics on properties of dense spongy-particle systems: Approach towards equilibrium

    Science.gov (United States)

    Zakhari, Monica E. A.; Anderson, Patrick D.; Hütter, Markus

    2017-07-01

    Open-porous deformable particles, often envisaged as sponges, are ubiquitous in biological and industrial systems (e.g., casein micelles in dairy products and microgels in cosmetics). The rich behavior of these suspensions is owing to the elasticity of the supporting network of the particle, and the viscosity of permeating solvent. Therefore, the rate-dependent size change of these particles depends on their structure, i.e., the permeability. This work aims at investigating the effect of the particle-size dynamics and the underlying particle structure, i.e., the particle permeability, on the transient and long-time behavior of suspensions of spongy particles in the absence of applied deformation, using the dynamic two-scale model developed by Hütter et al. [Farad. Discuss. 158, 407 (2012), 10.1039/c2fd20025b]. In the high-density limit, the transient behavior is found to be accelerated by the particle-size dynamics, even at average size changes as small as 1 % . The accelerated dynamics is evidenced by (i) the higher short-time diffusion coefficient as compared to elastic-particle systems and (ii) the accelerated formation of the stable fcc crystal structure. Furthermore, after long times, the particle-size dynamics of spongy particles is shown to result in lower stationary values of the energy and normal stresses as compared to elastic-particle systems. This dependence of the long-time behavior of these systems on the permeability, that essentially is a transport coefficient and hence must not affect the equilibrium properties, confirms that full equilibration has not been reached.

  20. Age related changes in the elastic fiber system of the interfoveolar ligament

    Directory of Open Access Journals (Sweden)

    Quintas Mario Luiz

    2000-01-01

    Full Text Available In order to evaluate age related changes of the elastic fiber system in the interfoveolar ligament, we studied the deep inguinal ring from 33 male cadavers aged from stillborn to 76 years. Selective and alternated staining methods for elastic fibers were performed to differentiate oxytalan, elaunin, and mature elastic fibers. We confirmed quantitative changes of the elastic fiber system with aging. There was a significant and progressive reduction of the oxytalan fibers (responsible for tissue resistance and a significant increment in the mature elastic and elaunin fibers (responsible for tissue elasticity. Furthermore, there were structural changes in the thickness, shortness and curling of these mature elastic fibers. These changes induced loss of the elastic fiber function and loss of the interfoveolar ligament compliance. These factors predispose individuals to the development of indirect inguinal hernias that frequently emerge in adults and aged individuals, especially above the fifth decade.