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Sample records for crystal plasticity theory

  1. A finite deformation theory of higher-order gradient crystal plasticity

    DEFF Research Database (Denmark)

    Kuroda, Mitsutoshi; Tvergaard, Viggo

    2008-01-01

    crystal plasticity that is based on an assumption of the existence of higher-order stresses. Furthermore, a boundary-value problem for simple shear of a constrained thin strip is studied numerically, and some characteristic features of finite deformation are demonstrated through a comparison to a solution......For higher-order gradient crystal plasticity, a finite deformation formulation is presented. The theory does not deviate much from the conventional crystal plasticity theory. Only a back stress effect and additional differential equations for evolution of the geometrically necessary dislocation...

  2. Plasticity theory

    CERN Document Server

    Lubliner, Jacob

    2008-01-01

    The aim of Plasticity Theory is to provide a comprehensive introduction to the contemporary state of knowledge in basic plasticity theory and to its applications. It treats several areas not commonly found between the covers of a single book: the physics of plasticity, constitutive theory, dynamic plasticity, large-deformation plasticity, and numerical methods, in addition to a representative survey of problems treated by classical methods, such as elastic-plastic problems, plane plastic flow, and limit analysis; the problem discussed come from areas of interest to mechanical, structural, and

  3. An incremental flow theory for crystal plasticity incorporating strain gradient effects

    DEFF Research Database (Denmark)

    Nellemann, Christopher; Niordson, Christian Frithiof; Nielsen, Kim Lau

    2017-01-01

    The present work investigates a new approach to formulating a rate-independent strain gradient theory for crystal plasticity. The approach takes as offset recent discussions published in the literature for isotropic plasticity, and a key ingredient of the present work is the manner in which...... a gradient enhanced effective slip measure governs hardening evolution. The effect of both plastic strains and plastic strain gradients are combined into this scalar effective slip quantity, the energy associated with plastic strain is dissipative (unrecoverable), while the energy from plastic strain...... gradients is recoverable (free). The framework developed forms the basis of a finite element implementation and is demonstrated on benchmark problems designed to bring out effects such as strengthening and hardening. Monotonic loading and plane strain deformation is assumed throughout, but despite this, non...

  4. Size effects in crystal plasticity

    DEFF Research Database (Denmark)

    Borg, Ulrik

    2007-01-01

    Numerical analyses of plasticity size effects have been carried out for different problems using a developed strain gradient crystal plasticiy theory. The theory employs higher order stresses as work conjugates to slip gradients and uses higher order boundary conditions. Problems on localization...... of plastic flow in a single crystal, grain boundary effects in a bicrystal, and grain size effects in a polycrystal are studied. Single crystals containing micro-scale voids have also been analyzed at different loading conditions with focus on the stress and deformation fields around the voids, on void...... growth and interaction between neighboring voids, and on a comparison between the developed strain gradient crystal plasticity theory and a discrete dislocation plasticity theory. Furthermore, voids and rigid inclusions in isotropic materials have been studied using a strain gradient plasticity theory...

  5. Computational strain gradient crystal plasticity

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Kysar, Jeffrey W.

    2014-01-01

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

  6. Energetic dislocation interactions and thermodynamical aspects of strain gradient crystal plasticity theories

    NARCIS (Netherlands)

    Ertürk, I.; Dommelen, van J.A.W.; Geers, M.G.D.

    2009-01-01

    This paper focuses on the unification of two frequently used and apparently different strain gradient crystal plasticity frameworks: (i) the physicallymotivated strain gradient crystal plasticity models proposed by Evers et al. (2004a,b) and Bayley et al. (2006, 2007) (here referred to as

  7. A Cosserat crystal plasticity and phase field theory for grain boundary migration

    Science.gov (United States)

    Ask, Anna; Forest, Samuel; Appolaire, Benoit; Ammar, Kais; Salman, Oguz Umut

    2018-06-01

    The microstructure evolution due to thermomechanical treatment of metals can largely be described by viscoplastic deformation, nucleation and grain growth. These processes take place over different length and time scales which present significant challenges when formulating simulation models. In particular, no overall unified field framework exists to model concurrent viscoplastic deformation and recrystallization and grain growth in metal polycrystals. In this work a thermodynamically consistent diffuse interface framework incorporating crystal viscoplasticity and grain boundary migration is elaborated. The Kobayashi-Warren-Carter (KWC) phase field model is extended to incorporate the full mechanical coupling with material and lattice rotations and evolution of dislocation densities. The Cosserat crystal plasticity theory is shown to be the appropriate framework to formulate the coupling between phase field and mechanics with proper distinction between bulk and grain boundary behaviour.

  8. Ductility prediction of substrate-supported metal layers based on rate-independent crystal plasticity theory

    Directory of Open Access Journals (Sweden)

    Akpama Holanyo K.

    2016-01-01

    Full Text Available In this paper, both the bifurcation theory and the initial imperfection approach are used to predict localized necking in substrate-supported metal layers. The self-consistent scale-transition scheme is used to derive the mechanical behavior of a representative volume element of the metal layer from the behavior of its microscopic constituents (the single crystals. The mechanical behavior of the elastomer substrate follows the neo-Hookean hyperelastic model. The adherence between the two layers is assumed to be perfect. Through numerical results, it is shown that the limit strains predicted by the initial imperfection approach tend towards the bifurcation predictions when the size of the geometric imperfection in the metal layer vanishes. Also, it is shown that the addition of an elastomer layer to a metal layer enhances ductility.

  9. Plasticity size effects in voided crystals

    DEFF Research Database (Denmark)

    Hussein, M. I.; Borg, Ulrik; Niordson, Christian Frithiof

    singularities in an elastic material. The lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and annihilation are incorporated through a set of constitutive rules. Over the range of length scales investigated, both the discrete dislocation and strain......The shear and equi-biaxial straining responses of periodic voided single crystals are analysed using discrete dislocation plasticity and a continuum strain gradient crystal plasticity theory. In the discrete dislocation formulation the dislocations are all of edge character and are modelled as line...... predictions of the two formulations for all crystal types and void volume fractions considered when the material length scale in the non-local plasticity model chosen to be $0.325\\mu m$ (around ten times the slip plane spacing in the discrete dislocation models)....

  10. Plasticity size effects in voided crystals

    DEFF Research Database (Denmark)

    Hussein, M.I.; Borg, Ulrik; Niordson, Christian Frithiof

    2008-01-01

    as line singularities in an elastic material. The lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and annihilation are incorporated through a set of constitutive rules. Over the range of length scales investigated, both the discrete dislocation......The shear and equi-biaxial straining responses of periodic voided single crystals are analysed using discrete dislocation plasticity and a continuum strain gradient crystal plasticity theory. In the discrete dislocation formulation, the dislocations are all of edge character and are modelled...... between predictions of the two formulations for all crystal types and void volume fractions considered when the material length scale in the non-local plasticity model is chosen to be 0.325 mu m (about 10 times the slip plane spacing in the discrete dislocation models)....

  11. Grain Interactions in Crystal Plasticity

    International Nuclear Information System (INIS)

    Boyle, K.P.; Curtin, W.A.

    2005-01-01

    The plastic response of a sheet metal is governed by the collective response of the underlying grains. Intragranular plasticity depends on intrinsic variables such as crystallographic orientation and on extrinsic variables such as grain interactions; however, the role of the latter is not well understood. A finite element crystal plasticity formulation is used to investigate the importance of grain interactions on intragranular plastic deformation in initially untextured polycrystalline aggregates. A statistical analysis reveals that grain interactions are of equal (or more) importance for determining the average intragranular deviations from the applied strain as compared to the orientation of the grain itself. Furthermore, the influence of the surrounding grains is found to extend past nearest neighbor interactions. It is concluded that the stochastic nature of the mesoscale environment must be considered for a proper understanding of the plastic response of sheet metals at the grain-scale

  12. Computational Strain Gradient Crystal Plasticity

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Kysar, Jeffrey W.

    2011-01-01

    A model for strain gradient crystal visco-plasticity is formulated along the lines proposed by Fleck andWillis (2009) for isotropic plasticity. Size-effects are included in the model due to the addition of gradient terms in both the free energy as well as through a dissipation potential. A finite...... element solution method is presented, which delivers the slip-rate field and the velocity-field based on two minimum principles. Some plane deformation problems relevant for certain specific orientations of a face centered cubic crystal under plane loading conditions are studied, and effective in......-plane parameters are developed based on the crystallographic properties of the material. The problem of cyclic shear of a single crystal between rigid platens is studied as well as void growth of a cylindrical void....

  13. Strain gradient crystal plasticity effects on flow localization

    DEFF Research Database (Denmark)

    Borg, Ulrik

    2007-01-01

    for metals described by the reformulated Fleck-Hutchinson strain gradient plasticity theory. The theory is implemented numerically within a finite element framework using slip rate increments and displacement increments as state variables. The formulation reduces to the classical crystal plasticity theory...... in the absence of strain gradients. The model is used to study the effect of an internal material length scale on the localization of plastic flow in shear bands in a single crystal under plane strain tension. It is shown that the mesh sensitivity is removed when using the nonlocal material model considered...

  14. Plastic crystal phases of simple water models

    International Nuclear Information System (INIS)

    Aragones, J. L.; Vega, C.

    2009-01-01

    We report the appearance of two plastic crystal phases of water at high pressure and temperature using computer simulations. In one of them the oxygen atoms form a body centered cubic structure (bcc) and in the other they form a face centered cubic structure (fcc). In both cases the water molecules were able to rotate almost freely. We have found that the bcc plastic crystal transformed into a fcc plastic crystal via a Martensitic phase transition when heated at constant pressure. We have performed the characterization and localization in the phase diagram of these plastic crystal phases for the SPC/E, TIP4P, and TIP4P/2005 water potential models. For TIP4P/2005 model free energy calculations were carried out for the bcc plastic crystal and fcc plastic crystal using a new method (which is a slight variation of the Einstein crystal method) proposed for these types of solid. The initial coexistence points for the SPC/E and TIP4P models were obtained using Hamiltonian Gibbs–Duhem integration. For all of these models these two plastic crystal phases appear in the high pressure and temperature region of the phase diagram. It would be of interest to study if such plastic crystal phases do indeed exist for real water. This would shed some light on the question of whether these models can describe satisfactorily the high pressure part of the phase diagram of water, and if not, where and why they fail.

  15. Crystal plasticity study of single crystal tungsten by indentation tests

    International Nuclear Information System (INIS)

    Yao, Weizhi

    2012-01-01

    Owing to its favorable material properties, tungsten (W) has been studied as a plasma-facing material in fusion reactors. Experiments on W heating in plasma sources and electron beam facilities have shown an intense micro-crack formation at the heated surface and sub-surface. The cracks go deep inside the irradiated sample, and often large distorted areas caused by local plastic deformation are present around the cracks. To interpret the crack-induced microscopic damage evolution process in W, one needs firstly to understand its plasticity on a single grain level, which is referred to as crystal plasticity. In this thesis, the crystal plasticity of single crystal tungsten (SCW) has been studied by spherical and Berkovich indentation tests and the finite element method with a crystal plasticity model. Appropriate values of the material parameters included in the crystal plasticity model are determined by fitting measured load-displacement curves and pile-up profiles with simulated counterparts for spherical indentation. The numerical simulations reveal excellent agreement with experiment. While the load-displacement curves and the deduced indentation hardness exhibit little sensitivity to the indented plane at small indentation depths, the orientation of slip directions within the crystals governs the development of deformation hillocks at the surface. It is found that several factors like friction, indentation depth, active slip systems, misoriented crystal orientation, misoriented sample surface and azimuthal orientation of the indenter can affect the indentation behavior of SCW. The Berkovich indentation test was also used to study the crystal plasticity of SCW after deuterium irradiation. The critical load (pop-in load) for triggering plastic deformation under the indenter is found to depend on the crystallographic orientation. The pop-in loads decrease dramatically after deuterium plasma irradiation for all three investigated crystallographic planes.

  16. Plasticity and beyond microstructures, crystal-plasticity and phase transitions

    CERN Document Server

    Hackl, Klaus

    2014-01-01

    The book presents the latest findings in experimental plasticity, crystal plasticity, phase transitions, advanced mathematical modeling of finite plasticity and multi-scale modeling. The associated algorithmic treatment is mainly based on finite element formulations for standard (local approach) as well as for non-standard (non-local approach) continua and for pure macroscopic as well as for directly coupled two-scale boundary value problems. Applications in the area of material design/processing are covered, ranging from grain boundary effects in polycrystals and phase transitions to deep-drawing of multiphase steels by directly taking into account random microstructures.

  17. Plasticity Theory of Fillet Welds

    DEFF Research Database (Denmark)

    Hansen, Thomas

    2005-01-01

    a safe and statically admissible stress distribution is established. The plasticity solutions are compared with tests carried out at the Engineering Academy of Denmark, Lyngby, in the early nineties, and old fillet weld tests. The new failure conditions are in very good agreement with the yield load......This paper deals with simple methods for calculation of fillet welds based on the theory of plasticity. In developing the solutions the lower-bound theorem is used. The welding material and parts of the base material are subdivided into triangular regions with homogeneous stress fields; thereby...... tests, but not so good agreement with the old failure load tests....

  18. Avalanches and plastic flow in crystal plasticity: an overview

    Science.gov (United States)

    Papanikolaou, Stefanos; Cui, Yinan; Ghoniem, Nasr

    2018-01-01

    Crystal plasticity is mediated through dislocations, which form knotted configurations in a complex energy landscape. Once they disentangle and move, they may also be impeded by permanent obstacles with finite energy barriers or frustrating long-range interactions. The outcome of such complexity is the emergence of dislocation avalanches as the basic mechanism of plastic flow in solids at the nanoscale. While the deformation behavior of bulk materials appears smooth, a predictive model should clearly be based upon the character of these dislocation avalanches and their associated strain bursts. We provide here a comprehensive overview of experimental observations, theoretical models and computational approaches that have been developed to unravel the multiple aspects of dislocation avalanche physics and the phenomena leading to strain bursts in crystal plasticity.

  19. Use of Plastic Capillaries for Macromolecular Crystallization

    Science.gov (United States)

    Potter, Rachel R.; Hong, Young-Soo; Ciszak, Ewa M.

    2003-01-01

    Methods of crystallization of biomolecules in plastic capillaries (Nalgene 870 PFA tubing) are presented. These crystallization methods used batch, free-interface liquid- liquid diffusion alone, or a combination with vapor diffusion. Results demonstrated growth of crystals of test proteins such as thaumatin and glucose isomerase, as well as protein studied in our laboratory such dihydrolipoamide dehydrogenase. Once the solutions were loaded in capillaries, they were stored in the tubes in frozen state at cryogenic temperatures until the desired time of activation of crystallization experiments.

  20. Stacking fault tetrahedron induced plasticity in copper single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Liang, E-mail: lz592@uowmail.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Lu, Cheng, E-mail: chenglu@uow.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Tieu, Kiet; Su, Lihong; Zhao, Xing [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Pei, Linqing [Department of Mechanical Engineering, Chongqing University, Chongqing 400044 (China)

    2017-01-05

    Stacking fault tetrahedron (SFT) is the most common type of vacancy clustered defects in fcc metals and alloys, and can play an important role in the mechanical properties of metallic materials. In this study, molecular dynamics (MD) simulations were carried out to investigate the incipience of plasticity and the underlying atomic mechanisms in copper single crystals with SFT. Different deformation mechanisms of SFT were reported due to the crystal orientations and loading directions (compression and tension). The results showed that the incipient plasticity in crystals with SFT resulted from the heterogeneous dislocation nucleation from SFT, so the stress required for plastic deformation was less than that needed for perfect single crystals. Three crystal orientations ([1 0 0], [1 1 0] and [1 1 1]) were specified in this study because they can represent most of the typical deformation mechanisms of SFT. MD simulations revealed that the structural transformation of SFT was frequent under the applied loading; a metastable SFT structure and the collapse of SFT were usually observed. The structural transformation resulted in a different reduction of yield stress in compression and tension, and also caused a decreased or reversed compression/tension asymmetry. Compressive stress can result in the unfaulting of Frank loop in some crystal orientations. According to the elastic theory of dislocation, the process of unfaulting was closely related to the size of the dislocation loop and the stacking fault energy.

  1. Strain gradient crystal plasticity analysis of a single crystal containing a cylindrical void

    DEFF Research Database (Denmark)

    Borg, Ulrik; Kysar, J.W.

    2007-01-01

    to one another. Finite element simulations are performed using a strain gradient crystal plasticity formulation with an intrinsic length scale parameter in a non-local strain gradient constitutive framework. For a vanishing length scale parameter the non-local formulation reduces to a local crystal...... plasticity formulation. The stress and deformation fields obtained with a local non-hardening constitutive formulation are compared to those obtained from a local hardening formulation and to those from a non-local formulation. Compared to the case of the non-hardening local constitutive formulation......, it is shown that a local theory with hardening has only minor effects on the deformation field around the void, whereas a significant difference is obtained with the non-local constitutive relation. Finally, it is shown that the applied stress state required to activate plastic deformation at the void is up...

  2. On lower order strain gradient plasticity theories

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Hutchinson, J. W.

    2002-01-01

    By way of numerical examples, this paper explores the nature of solutions to a class of strain gradient plasticity theories that employ conventional stresses, equilibrium equations and boundary conditions. Strain gradients come into play in these modified conventional theories only to alter...

  3. Thermodynamic theory of dislocation-enabled plasticity

    International Nuclear Information System (INIS)

    Langer, J. S.

    2017-01-01

    The thermodynamic theory of dislocation-enabled plasticity is based on two unconventional hypotheses. The first of these is that a system of dislocations, driven by external forces and irreversibly exchanging heat with its environment, must be characterized by a thermodynamically defined effective temperature that is not the same as the ordinary temperature. The second hypothesis is that the overwhelmingly dominant mechanism controlling plastic deformation is thermally activated depinning of entangled pairs of dislocations. This paper consists of a systematic reformulation of this theory followed by examples of its use in analyses of experimentally observed phenomena including strain hardening, grain-size (Hall-Petch) effects, yielding transitions, and adiabatic shear banding.

  4. Incoherent quasielastic neutron scattering from plastic crystals

    International Nuclear Information System (INIS)

    Bee, M.; Amoureux, J.P.

    1980-01-01

    The aim of this paper is to present some applications of a method indicated by Sears in order to correct for multiple scattering. The calculations were performed in the particular case of slow neutron incoherent quasielastic scattering from organic plastic crystals. First, an exact calculation (up to second scattering) is compared with the results of a Monte Carlo simulation technique. Then, an approximation is developed on the basis of a rotational jump model which allows a further analytical treatment. The multiple scattering is expressed in terms of generalized structure factors (which can be regarded as self convolutions of first order structure factors taking into account the instrumental geometry) and lorentzian functions the widths of which are linear combinations of the jump rates. Three examples are given. Two of them correspond to powder samples while in the third we are concerned with the case of a single crystalline slab. In every case, this approximation is shown to be a good approach to the multiple scattering evaluation, its main advantage being the possibility of applying it without any preliminary knowledge of the correlation times for rotational jumps. (author)

  5. On lower order strain gradient plasticity theories

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Hutchinson, J. W.

    2003-01-01

    By way of numerical examples, this paper explores the nature of solutions to a class of strain gradient plasticity theories that employ conventional stresses, equilibrium equations and boundary conditions. Strain gradients come into play in these modified conventional theories only to alter...... the tangent moduli governing increments of stress and strain. It is shown that the modification is far from benign from a mathematical standpoint, changing the qualitative character of solutions and leading to a new type of localization that is at odds with what is expected from a strain gradient theory....... The findings raise questions about the physical acceptability of this class of strain gradient theories....

  6. A strain gradient plasticity theory with application to wire torsion

    KAUST Repository

    Liu, J. X.; El Sayed, Tamer S.

    2014-01-01

    Based on the framework of the existing strain gradient plasticity theories, we have examined three kinds of relations for the plastic strain dependence of the material intrinsic length scale, and thus developed updated strain gradient plasticity

  7. Plastic deformation of tubular crystals by dislocation glide.

    Science.gov (United States)

    Beller, Daniel A; Nelson, David R

    2016-09-01

    Tubular crystals, two-dimensional lattices wrapped into cylindrical topologies, arise in many contexts, including botany and biofilaments, and in physical systems such as carbon nanotubes. The geometrical principles of botanical phyllotaxis, describing the spiral packings on cylinders commonly found in nature, have found application in all these systems. Several recent studies have examined defects in tubular crystals associated with crystalline packings that must accommodate a fixed tube radius. Here we study the mechanics of tubular crystals with variable tube radius, with dislocations interposed between regions of different phyllotactic packings. Unbinding and separation of dislocation pairs with equal and opposite Burgers vectors allow the growth of one phyllotactic domain at the expense of another. In particular, glide separation of dislocations offers a low-energy mode for plastic deformations of solid tubes in response to external stresses, reconfiguring the lattice step by step. Through theory and simulation, we examine how the tube's radius and helicity affects, and is in turn altered by, the mechanics of dislocation glide. We also discuss how a sufficiently strong bending rigidity can alter or arrest the deformations of tubes with small radii.

  8. Observation of plastic deformation in freestanding single crystal Au nanowires

    International Nuclear Information System (INIS)

    Lee, Dongyun; Zhao Manhong; Wei Xiaoding; Chen Xi; Jun, Seong C.; Hone, James; Herbert, Erik G.; Oliver, Warren C.; Kysar, Jeffrey W.

    2006-01-01

    Freestanding single crystal nanowires of gold were fabricated from a single grain of pure gold leaf by standard lithographic techniques, with center section of 7 μm in length, 250 nm in width, and 100 nm in thickness. The ends remained anchored to a silicon substrate. The specimens were deflected via nanoindenter until plastic deformation was achieved. Nonlocalized and localized plastic deformations were observed. The resulting force-displacement curves were simulated using continuum single crystal plasticity. A set of material parameters which closely reproduce the experimental results suggests that the initial critical resolved shear stress was as high as 135 MPa

  9. Liquid crystal displays with plastic substrates

    Science.gov (United States)

    Lueder, Ernst H.

    1998-04-01

    Plastic substrates for the cells of displays exhibit only 1/6 of the weight of glass substrates; they are virtually unbreakable; their flexibility allows the designer to give them a shape suppressing reflections, to realize a display board on a curved surface or meeting the requirements for an appealing styling; displays with plastics are thinner which provides a wider viewing angle. These features render them attractive for displays in portable systems such as mobile phones, pagers, smart cards, personal digital assistants (PDAs) and portable computers. Reflective displays are especially attractive as they don't need a back light. The most important requirements are the protection of plastics against gas permeation and chemical agents, the prevention of layers on plastics to crack or peel off when the plastic is bent and the development of low temperature thin film processes because the plastics, as a rule, only tolerate temperatures below 150 degrees Celsius. Bistable reflective FLC- and PSCT-displays with plastic substrates will be introduced. Special sputtered SiO2-orientation layers preserve the displayed information even if pressure or torsion is applied. MIM-addressed PDLC-displays require additional Al- or Ti-layers which provide the necessary ductility. Sputtered or PECVD-generated TFTs can be fabricated on plastics at temperatures below 150 degrees Celsius.

  10. Computational description of nanocrystalline deformation based on crystal plasticity

    International Nuclear Information System (INIS)

    Fu, H.-H.; Benson, David J.; Andre Meyers, Marc

    2004-01-01

    The effect of grain size on the mechanical response of polycrystalline metals was investigated computationally and applied to the nanocrystalline domain. A phenomenological constitutive description is adopted to build the computational crystal model. Two approaches are implemented. In the first, the material is envisaged as a composite; the grain interior is modeled as a monocrystalline core surrounded by a mantle (grain boundary) with a lower yield stress and higher work hardening rate response. Both a quasi-isotropic and crystal plasticity approaches are used to simulate the grain interiors. The grain boundary is modeled either by an isotropic Voce equation (Model I) or by crystal plasticity (Model II). Elastic and plastic anisotropy are incorporated into this simulation. An implicit Eulerian finite element formulation with von Mises plasticity or rate dependent crystal plasticity is used to study the nonuniform deformation and localized plastic flow. The computational predictions are compared with the experimentally determined mechanical response of copper with grain sizes of 1 μm and 26 nm. Shear localization is observed during work hardening in view of the inhomogeneous mechanical response. In the second approach, the use of a continuous change in mechanical response, expressed by the magnitude of the maximum shear stress orientation gradient, is introduced. It is shown that the magnitude of the gradient is directly dependent on grain size. This gradient term is inserted into a constitutive equation that predicts the local stress-strain evolution

  11. Investigate earing of TWIP steel sheet during deep-drawing process by using crystal plasticity constitutive model

    Directory of Open Access Journals (Sweden)

    Yang J.

    2015-01-01

    Full Text Available By combining the nonlinear finite element analysis techniques and crystal plasticity theory, the macroscopic mechanical behaviour of crystalline material, the texture evolution and earing-type characteristics are simulated accurately. In this work, a crystal plasticity model exhibiting deformation twinning is introduced based on crystal plasticity theory and saturation-type hardening laws for FCC metal Fe-22Mn-0.6C TWIP steel. Based on the CPFE model and parameters which have been determined for TWIP steel, a simplified finite element model for deep drawing is promoted by using crystal plasticity constitutive model. The earing characteristics in typical deep-drawing process are simulated well. Further, the drawing forces are calculated and compared to the experimental results from reference. Meanwhile, the impacts of drawing coefficient and initial texture on the earing characteristics are investigated for controlling the earing.

  12. On the formulations of higher-order strain gradient crystal plasticity models

    DEFF Research Database (Denmark)

    Kuroda, M.; Tvergaard, Viggo

    2008-01-01

    Recently, several higher-order extensions to the crystal plasticity theory have been proposed to incorporate effects of material length scales that were missing links in the conventional continuum mechanics. The extended theories are classified into work-conjugate and non-work-conjugate types. A ...... deformation. In this paper, the discussion is extended to a more general situation, i.e. the context of multiple and three-dimensional slip deformations....

  13. Plasticity induced phase transformation in molecular crystals

    OpenAIRE

    Koslowski, Marisol

    2014-01-01

    Solid state amorphization (SSA) can be achieved in crystalline materials including metal alloys, intermetallics, semiconductors, minerals and molecular crystals. Even though the mechanisms may differ in different materials, the crystalline to amorphous transformation occurs when the crystal reaches a metastable state in which its free energy is higher than that of the amorphous phase. SSA is observed in metal alloys because of interdiffusion of the crystalline elements during mechanical milli...

  14. Intermittent dislocation density fluctuations in crystal plasticity from a phase-field crystal model

    DEFF Research Database (Denmark)

    Tarp, Jens M.; Angheluta, Luiza; Mathiesen, Joachim

    2014-01-01

    Plastic deformation mediated by collective dislocation dynamics is investigated in the two-dimensional phase-field crystal model of sheared single crystals. We find that intermittent fluctuations in the dislocation population number accompany bursts in the plastic strain-rate fluctuations...... propose a simple stochastic model of dislocation reaction kinetics that is able to capture these statistical properties of the dislocation density fluctuations as a function of shear rate....

  15. The mechanical and thermodynamical theory of plasticity

    CERN Document Server

    Negahban, Mehrdad

    2012-01-01

    ""an excellent text for a graduate-level course in plasticity…the approach and selection of topics are appropriate for the audience. ... Professor Negahban has done an excellent job in presenting a unified approach to include thermal effects in the theory of finite deformation of plastic solids. The simple thermo-mechanical analog presented at the beginning of the chapter is also very instructive to the reader. {presented figures are] particularly helpful in understanding the mechanisms in a simple (one-dimensional) setting … The learning features included in this chapter are excellent (the fi

  16. Discrete dislocation plasticity modeling of short cracks in single crystals

    NARCIS (Netherlands)

    Deshpande, VS; Needleman, A; Van der Giessen, E

    2003-01-01

    The mode-I crack growth behavior of geometrically similar edge-cracked single crystal specimens of varying size subject to both monotonic and cyclic axial loading is analyzed using discrete dislocation dynamics. Plastic deformation is modeled through the motion of edge dislocations in an elastic

  17. Radiation chemistry of plastic crystals. Final report

    International Nuclear Information System (INIS)

    Klingen, T.J.

    1979-01-01

    The primary purpose of this report is to summarize the research done under this contract over the past twelve years. Since it is manifestly impossible to provide all the details involved in this work in this report only the primary results of these studies are discussed. The detailed radiolytic mechanisms and kinetics, as well as other detailed information on the systems studied have previously been reported in the annual reports, ORO-3781-1 through 14 and in the journal articles listed in the Contract Publications section of this report. The initial purpose of this work was to study the gamma-ray induced polymerization of organo-substituted carboranes in the solid state. With time this purpose changed to understanding in detail the effects plastic crystallinity had on the overall radiolysis of materials in this type of mesomorphic state. This work included the effects of phase, charge transfer, organic substituent and the ability of the carboranes to act as electron scavengers. For clarity of presentation, the work in the various areas which was performed under this contract is reported in four separate sections: plastic crystallinity, radiation chemistry, electrooptical properties, and thermal oligomerization

  18. On unifying concepts in plasticity theory and related matters in numerical analysis

    International Nuclear Information System (INIS)

    Havner, K.S.

    1977-01-01

    This paper reviews a rate-independent theory (or class of theories) of multiple-mode plastic straining which unifies various constitutive equations of macroscopic solids and single crystals. Some consideration is given to the relationship between the multiple-mode theory and thermodynamic concepts; including physical aspects of finite distortion of metal crystals. Uniqueness criteria and related minimum principles in incremental (or 'rate-type') boundary value problems are presented for the general class at finite strain. Special circumstances (one being infinitesimal strain) are defined under which the uniqueness criteria assure convergence of a form of finite element approximation in the boundary value problem. Extensive reference is made to recently published work of Hill, Rice, Sewell and Havner. A symmetry postulate pertaining to the 'effective hardening moduli' plays a key role in the general theory. This postulate permits the adoption of Sewell's multiple-mode saddle function as a potential for stress and plastic mechanism rates and leads to the connection between uniqueness and (rate-type) minimum principles. The postulate has a remarkable consequence for application of a simple form of the theory to single crystals in the tensile test. At small strain this theory reduces to the classical Taylor hardening of crystals, which has had wide application in micromechanical calculations of crystalline aggregate models. At infinitesimal strain, and at finite strain when the two dominant principal stresses are everywhere tensile, additional minimum principles are given for the 'self-straining problem' which permit the independent variation of displacement and plastic mechanism rates

  19. An efficient spectral crystal plasticity solver for GPU architectures

    Science.gov (United States)

    Malahe, Michael

    2018-03-01

    We present a spectral crystal plasticity (CP) solver for graphics processing unit (GPU) architectures that achieves a tenfold increase in efficiency over prior GPU solvers. The approach makes use of a database containing a spectral decomposition of CP simulations performed using a conventional iterative solver over a parameter space of crystal orientations and applied velocity gradients. The key improvements in efficiency come from reducing global memory transactions, exposing more instruction-level parallelism, reducing integer instructions and performing fast range reductions on trigonometric arguments. The scheme also makes more efficient use of memory than prior work, allowing for larger problems to be solved on a single GPU. We illustrate these improvements with a simulation of 390 million crystal grains on a consumer-grade GPU, which executes at a rate of 2.72 s per strain step.

  20. Modelling irradiation-induced softening in BCC iron by crystal plasticity approach

    International Nuclear Information System (INIS)

    Xiao, Xiazi; Terentyev, Dmitry; Yu, Long; Song, Dingkun; Bakaev, A.; Duan, Huiling

    2015-01-01

    Crystal plasticity model (CPM) for BCC iron to account for radiation-induced strain softening is proposed. CPM is based on the plastically-driven and thermally-activated removal of dislocation loops. Atomistic simulations are applied to parameterize dislocation-defect interactions. Combining experimental microstructures, defect-hardening/absorption rules from atomistic simulations, and CPM fitted to properties of non-irradiated iron, the model achieves a good agreement with experimental data regarding radiation-induced strain softening and flow stress increase under neutron irradiation. - Highlights: • A stress- and thermal-activated defect absorption model is proposed for the dislocation-loop interaction. • A temperature-dependent plasticity theory is proposed for the irradiation-induced strain softening of irradiated BCC metals. • The numerical results of the model match with the corresponding experimental data.

  1. Modelling irradiation-induced softening in BCC iron by crystal plasticity approach

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Xiazi [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China); Terentyev, Dmitry, E-mail: dterenty@SCKCEN.BE [Structural Material Group, Institute of Nuclear Materials Science, SCK-CEN, Mol (Belgium); Yu, Long; Song, Dingkun [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); Bakaev, A. [Structural Material Group, Institute of Nuclear Materials Science, SCK-CEN, Mol (Belgium); Duan, Huiling, E-mail: hlduan@pku.edu.cn [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China)

    2015-11-15

    Crystal plasticity model (CPM) for BCC iron to account for radiation-induced strain softening is proposed. CPM is based on the plastically-driven and thermally-activated removal of dislocation loops. Atomistic simulations are applied to parameterize dislocation-defect interactions. Combining experimental microstructures, defect-hardening/absorption rules from atomistic simulations, and CPM fitted to properties of non-irradiated iron, the model achieves a good agreement with experimental data regarding radiation-induced strain softening and flow stress increase under neutron irradiation. - Highlights: • A stress- and thermal-activated defect absorption model is proposed for the dislocation-loop interaction. • A temperature-dependent plasticity theory is proposed for the irradiation-induced strain softening of irradiated BCC metals. • The numerical results of the model match with the corresponding experimental data.

  2. Energetic materials: crystallization, characterization and insensitive plastic bonded explosives

    Energy Technology Data Exchange (ETDEWEB)

    Heijden, Antoine E.D.M. van der; Creyghton, Yves L.M.; Marino, Emanuela; Bouma, Richard H.B.; Scholtes, Gert J.H.G.; Duvalois, Willem [TNO Defence, Security and Safety, P. O. Box 45, 2280 AA Rijswijk (Netherlands); Roelands, Marc C.P.M. [TNO Science and Industry, P. O. Box 342, 7300 AH Apeldoorn (Netherlands)

    2008-02-15

    The product quality of energetic materials is predominantly determined by the crystallization process applied to produce these materials. It has been demonstrated in the past that the higher the product quality of the solid energetic ingredients, the less sensitive a plastic bonded explosive containing these energetic materials becomes. The application of submicron or nanometric energetic materials is generally considered to further decrease the sensitiveness of explosives. In order to assess the product quality of energetic materials, a range of analytical techniques is available. Recent attempts within the Reduced-sensitivity RDX Round Robin (R4) have provided the EM community a better insight into these analytical techniques and in some cases a correlation between product quality and shock initiation of plastic bonded explosives containing (RS-)RDX was identified, which would provide a possibility to discriminate between conventional and reduced sensitivity grades. (Abstract Copyright [2008], Wiley Periodicals, Inc.)

  3. Modeling Plastic Shocks in Periodic Laminates with Gradient Plasticity Theories

    National Research Council Canada - National Science Library

    Ravichandran, G; Molinari, A

    2007-01-01

    .... In both theories, the effect of the internal structure is accounted for at the microscopic level by two material parameters depending upon the layer's thickness and the properties of constituents...

  4. A Nonvolume Preserving Plasticity Theory with Applications to Powder Metallurgy

    Science.gov (United States)

    Cassenti, B. N.

    1983-01-01

    A plasticity theory has been developed to predict the mechanical response of powder metals during hot isostatic pressing. The theory parameters were obtained through an experimental program consisting of hydrostatic pressure tests, uniaxial compression and uniaxial tension tests. A nonlinear finite element code was modified to include the theory and the results of themodified code compared favorably to the results from a verification experiment.

  5. Fundamentals of the theory of plasticity

    CERN Document Server

    Kachanov, L M

    2004-01-01

    Intended for use by advanced engineering students and professionals, this volume focuses on plastic deformation of metals at normal temperatures, as applied to strength of machines and structures. 1971 edition.

  6. Experimental assessment of unvalidated assumptions in classical plasticity theory.

    Energy Technology Data Exchange (ETDEWEB)

    Brannon, Rebecca Moss (University of Utah, Salt Lake City, UT); Burghardt, Jeffrey A. (University of Utah, Salt Lake City, UT); Bauer, Stephen J.; Bronowski, David R.

    2009-01-01

    This report investigates the validity of several key assumptions in classical plasticity theory regarding material response to changes in the loading direction. Three metals, two rock types, and one ceramic were subjected to non-standard loading directions, and the resulting strain response increments were displayed in Gudehus diagrams to illustrate the approximation error of classical plasticity theories. A rigorous mathematical framework for fitting classical theories to the data, thus quantifying the error, is provided. Further data analysis techniques are presented that allow testing for the effect of changes in loading direction without having to use a new sample and for inferring the yield normal and flow directions without having to measure the yield surface. Though the data are inconclusive, there is indication that classical, incrementally linear, plasticity theory may be inadequate over a certain range of loading directions. This range of loading directions also coincides with loading directions that are known to produce a physically inadmissible instability for any nonassociative plasticity model.

  7. Theory of reversal nonisothermal elastic-plastic deformation

    International Nuclear Information System (INIS)

    Shorr, B.F.

    1979-01-01

    Considered is approximated theory of nonisothermal elastic-plastic deformation at arbitrary laws of loading, permitting to describe nonisothermal isotropic and anisotropic strengthening of the material, Bauschinger effect and different tempo of plastic deformation development over different directions of loading depending on the deformation prehistory. The comparison of the theory with the experimental data showed good coincidence and sufficient simplicity permits to use it in technical calcualtions

  8. Crystal plasticity modeling of irradiation growth in Zircaloy-2

    Science.gov (United States)

    Patra, Anirban; Tomé, Carlos N.; Golubov, Stanislav I.

    2017-08-01

    A physically based reaction-diffusion model is implemented in the visco-plastic self-consistent (VPSC) crystal plasticity framework to simulate irradiation growth in hcp Zr and its alloys. The reaction-diffusion model accounts for the defects produced by the cascade of displaced atoms, their diffusion to lattice sinks and the contribution to crystallographic strain at the level of single crystals. The VPSC framework accounts for intergranular interactions and irradiation creep, and calculates the strain in the polycrystalline ensemble. A novel scheme is proposed to model the simultaneous evolution of both, number density and radius, of irradiation-induced dislocation loops directly from experimental data of dislocation density evolution during irradiation. This framework is used to predict the irradiation growth behaviour of cold-worked Zircaloy-2 and trends compared to available experimental data. The role of internal stresses in inducing irradiation creep is discussed. Effects of grain size, texture and external stress on the coupled irradiation growth and creep behaviour are also studied and compared with available experimental data.

  9. A Review on Polymer Crystallization Theories

    Directory of Open Access Journals (Sweden)

    Michael C. Zhang

    2016-12-01

    Full Text Available It is the aim of this article to review the major theories of polymer crystallization since up to now we still have not completely comprehended the underlying mechanism in a unified framework. A lack of paradigm is an indicator of immaturity of the field itself; thus, the fundamental issue of polymer crystallization remains unsolved. This paper provides an understanding of the basic hypothesis, as well as relevant physical implications and consequences of each theory without too much bias. We try to present the essential aspects of the major theories, and intuitive physical arguments over rigorously mathematical calculations are highlighted. In addition, a detailed comparison of various theories will be made in a logical and self-contained fashion. Our personal view of the existing theories is presented as well, aiming to inspire further open discussions. We expect that new theories based on the framework of kinetics with direct consideration of long-range multi-body correlation will help solve the remaining problems in the field of polymer crystallization.

  10. Micro-Structural Evolution and Size-Effects in Plastically Deformed Single Crystals: Strain Gradient Continuum Modeling

    DEFF Research Database (Denmark)

    El-Naaman, Salim Abdallah

    the macroscopic effects related to strain gradients, most predict smooth micro-structures. The evolution of dislocation micro-structures, during plastic straining of ductile crystalline materials, is highly complex and nonuniform. Published experimental measurements on deformed metal crystals show distinct......An extensive amount of research has been devoted to the development of micro-mechanics based gradient plasticity continuum theories, which are necessary for modeling micron-scale plasticity when large spatial gradients of plastic strain appear. While many models have proven successful in capturing...... strain. It is clear that many challenges are associated with modeling dislocation structures, within a framework based on continuum fields, however, since the strain gradient effects are attributed to the dislocation micro-structure, it is a natural step, in the further development of gradient theories...

  11. A theory of the nematic liquid crystals

    International Nuclear Information System (INIS)

    Hazoume, R.P.

    1980-09-01

    A theory of the nematic phase of liquid crystals is presented, taking explicit account of the geometry of the molecule. The three broad peaks of the neutron scattering structure factor are explained. Expressions of the order parameters (average value of Psub(2L)) are given and they can be extracted by comparison with scattering experiments. (author)

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

    Science.gov (United States)

    Knezevic, Marko

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

  13. Crystal Plasticity Model of Reactor Pressure Vessel Embrittlement in GRIZZLY

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Pritam [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Biner, Suleyman Bulent [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Zhang, Yongfeng [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Spencer, Benjamin Whiting [Idaho National Laboratory (INL), Idaho Falls, ID (United States)

    2015-07-01

    The integrity of reactor pressure vessels (RPVs) is of utmost importance to ensure safe operation of nuclear reactors under extended lifetime. Microstructure-scale models at various length and time scales, coupled concurrently or through homogenization methods, can play a crucial role in understanding and quantifying irradiation-induced defect production, growth and their influence on mechanical behavior of RPV steels. A multi-scale approach, involving atomistic, meso- and engineering-scale models, is currently being pursued within the GRIZZLY project to understand and quantify irradiation-induced embrittlement of RPV steels. Within this framework, a dislocation-density based crystal plasticity model has been developed in GRIZZLY that captures the effect of irradiation-induced defects on the flow stress behavior and is presented in this report. The present formulation accounts for the interaction between self-interstitial loops and matrix dislocations. The model predictions have been validated with experiments and dislocation dynamics simulation.

  14. Crystal Plasticity Model of Reactor Pressure Vessel Embrittlement in GRIZZLY

    International Nuclear Information System (INIS)

    Chakraborty, Pritam; Biner, Suleyman Bulent; Zhang, Yongfeng; Spencer, Benjamin Whiting

    2015-01-01

    The integrity of reactor pressure vessels (RPVs) is of utmost importance to ensure safe operation of nuclear reactors under extended lifetime. Microstructure-scale models at various length and time scales, coupled concurrently or through homogenization methods, can play a crucial role in understanding and quantifying irradiation-induced defect production, growth and their influence on mechanical behavior of RPV steels. A multi-scale approach, involving atomistic, meso- and engineering-scale models, is currently being pursued within the GRIZZLY project to understand and quantify irradiation-induced embrittlement of RPV steels. Within this framework, a dislocation-density based crystal plasticity model has been developed in GRIZZLY that captures the effect of irradiation-induced defects on the flow stress behavior and is presented in this report. The present formulation accounts for the interaction between self-interstitial loops and matrix dislocations. The model predictions have been validated with experiments and dislocation dynamics simulation.

  15. Plastic fluctuations in empty crystals formed by cubic wireframe particles

    Science.gov (United States)

    McBride, John M.; Avendaño, Carlos

    2018-05-01

    We present a computer simulation study of the phase behavior of colloidal hard cubic frames, i.e., particles with nonconvex cubic wireframe geometry interacting purely by excluded volume. Despite the propensity of cubic wireframe particles to form cubic phases akin to their convex counterparts, these particles exhibit unusual plastic fluctuations in which a random and dynamic fraction of particles rotate around their lattice positions in the crystal lattice while the remainder of the particles remains fully ordered. We argue that this unexpected effect stems from the nonconvex geometry of the particles in which the faces of a particle can be penetrated by the vertices of the nearest neighbors even at high number densities.

  16. A thermomechanical crystal plasticity constitutive model for ultrasonic consolidation

    KAUST Repository

    Siddiq, Amir

    2012-01-01

    We present a micromechanics-based thermomechanical constitutive model to simulate the ultrasonic consolidation process. Model parameters are calibrated using an inverse modeling approach. A comparison of the simulated response and experimental results for uniaxial tests validate and verify the appropriateness of the proposed model. Moreover, simulation results of polycrystalline aluminum using the identified crystal plasticity based material parameters are compared qualitatively with the electron back scattering diffraction (EBSD) results reported in the literature. The validated constitutive model is then used to simulate the ultrasonic consolidation process at sub-micron scale where an effort is exerted to quantify the underlying micromechanisms involved during the ultrasonic consolidation process. © 2011 Elsevier B.V. All rights reserved.

  17. On the possibility of the soliton description of acoustic emission during plastic deformation of crystals

    International Nuclear Information System (INIS)

    Pawelek, A.

    1987-06-01

    Two basic sources of acoustic emission (AE) during plastic deformation of pure crystals are discussed. One is related to non-stationary dislocation motion (the bremsstrahlung type of acoustic radiation), and the other to dislocation annihilation processes (the main component of the transition type of acoustic radiation). The possible soliton description of the bremsstrahlung acoustic radiation by oscillating dislocation kink and by bound kink-antikink pair (dislocation breather) is cosidered on the basis of Eshelby's theory (Proc. Roy. Soc. London A266, 222 (1962)). The dislocation annihilation component of transition acoustic emission is considered only in relation to the Frank-Read source operation. A soliton model for this type of acoustic radiation is proposed and the simple quantum-mechanical hypothesis is advanced for the purpose. Both soliton descriptions are discussed on the basis of available experimental data on the AE intensity behaviour during tensile deformation of crystals. (author). 36 refs, 5 figs

  18. Theory of electrolyte crystallization in magnetic field

    DEFF Research Database (Denmark)

    Madsen, Hans Erik Lundager

    2007-01-01

    phenomena. The basis of the theory is a crystal model of a sparingly soluble salt with NaCl structure, where the ions are divalent, and the anion is a base. It is assumed that almost all the anions in the surface layer are protonized, and that an approaching metal ion pushes the proton away...... enter an excited state due to its momentum. Spin relaxation in magnetic field may remove hindrances to proton transfer. The theory is supported by numerical results from model calculations....

  19. Simplified theory of plastic zones based on Zarka's method

    CERN Document Server

    Hübel, Hartwig

    2017-01-01

    The present book provides a new method to estimate elastic-plastic strains via a series of linear elastic analyses. For a life prediction of structures subjected to variable loads, frequently encountered in mechanical and civil engineering, the cyclically accumulated deformation and the elastic plastic strain ranges are required. The Simplified Theory of Plastic Zones (STPZ) is a direct method which provides the estimates of these and all other mechanical quantities in the state of elastic and plastic shakedown. The STPZ is described in detail, with emphasis on the fact that not only scientists but engineers working in applied fields and advanced students are able to get an idea of the possibilities and limitations of the STPZ. Numerous illustrations and examples are provided to support the reader's understanding.

  20. Crystal plasticity in presence of great deformations and damages

    International Nuclear Information System (INIS)

    Musienko, A.

    2005-03-01

    This work addresses several problems in the framework of crystal plasticity. Its main motivation is the development of a coupled approach able to account for the interaction between environment, inelastic deformation and damage in a zircaloy alloy used for the cladding tubes in nuclear power plants. A first study was previously made by O. Diard on the same subject, and a preliminary numerical procedure was developed for performing the simulation. Our purpose was to improve this first attempt, and to reach a quantitative agreement with the experimental data. The main modification to the initial model is a new geometrical representation of the 'grain boundary'. In fact, instead of having a special material for the grain boundary, we introduce a specific zone in each grain near the grain boundary. In this area, we still have the normal slip systems, corresponding to the grain it belongs to, but also specific systems to allow the boundary to slip and open. The resulting model (DOS) successfully represents damage, opening and sliding, and can be calibrated using experimental information on tubes submitted to complex load histories. A finite strain formulation is also provided. Finally, a model describing cleavage is in competition with intergranular damage, so that we are able to predict the transition from intergranular to transgranular cracking. These new features are implemented using a robust integration algorithm in the finite element code Zebulon. A simulation of stress corrosion cracking of Zircaloy tubes in iodine environment (which appears as a result of pellet-cladding interaction in the core of nuclear pressurized-water reactors) is proposed. The predictions of the model are in good agreement with the experimental data describing the crack propagation rate. The following points are obtained as sub-products of the study: 1)Elasticity, J2 plasticity, crystal plasticity, and the DOS model are successively studied, in the framework of small perturbation and large

  1. Theory of Synaptic Plasticity in Visual Cortex.

    Science.gov (United States)

    1992-12-23

    15 Hubel, D. H. and Wiesel, T. N. (1959). Integrative action in the cat’s lateral geniculate body . J. Physiol, 148:574-591. Hubel, D. H. and Wiesel, T...of these afferents derive from the lateral geniculate nucleus (LGN) and from other cortical neurons. We have approached the analysis of this complex...agreement with what is seen experimentally. 3.2 Neurobiological Foundations for the Assumptions of the BCM Theory Recent advances in our understanding of

  2. Ferroelectricity and Piezoelectricity in Free-Standing Polycrystalline Films of Plastic Crystals.

    Science.gov (United States)

    Harada, Jun; Yoneyama, Naho; Yokokura, Seiya; Takahashi, Yukihiro; Miura, Atsushi; Kitamura, Noboru; Inabe, Tamotsu

    2018-01-10

    Plastic crystals represent a unique compound class that is often encountered in molecules with globular structures. The highly symmetric cubic crystal structure of plastic crystals endows these materials with multiaxial ferroelectricity that allows a three-dimensional realignment of the polarization axes of the crystals, which cannot be achieved using conventional molecular ferroelectric crystals with low crystal symmetry. In this work, we focused our attention on malleability as another characteristic feature of plastic crystals. We have synthesized the new plastic/ferroelectric ionic crystals tetramethylammonium tetrachloroferrate(III) and tetramethylammonium bromotrichloroferrate(III), and discovered that free-standing translucent films can be easily prepared by pressing powdered samples of these compounds. The thus obtained polycrystalline films exhibit ferroelectric polarization switching and a relatively large piezoelectric response at room temperature. The ready availability of functional films demonstrates the practical utility of such plastic/ferroelectric crystals, and considering the vast variety of possible constituent cations and anions, a wide range of applications should be expected for these unique and attractive functional materials.

  3. Stress and strain fluctuations in plastic deformation of crystals with disordered microstructure

    International Nuclear Information System (INIS)

    Kapetanou, O; Zaiser, M; Weygand, D

    2015-01-01

    We investigate the spatial structure of stress and strain patterns in crystal plasticity. To this end, we combine theoretical arguments with plasticity simulations using three different models: (i) a generic model of bulk crystal plasticity with stochastic evolution of the local microstructure, (ii) a 2D discrete dislocation simulation assuming single-slip deformation in a bulk crystal, and (iii) a 3D discrete dislocation model for deformation of micropillars in multiple slip. For all three models we investigate the scale-dependent magnitude of local fluctuations of internal stress and plastic strain, and we determine the spatial structure of the respective auto- and cross-correlation functions. The investigations show that, in the course of deformation, nontrivial long range correlations emerge in the stress and strain patterns. We investigate the influence of boundary conditions on the observed spatial patterns of stress and strain, and discuss implications of our findings for larger-scale plasticity models. (paper)

  4. Relaxations and fast dynamics of the plastic crystal cyclo-octanol investigated by broadband dielectric spectroscopy

    OpenAIRE

    Lunkenheimer, Peter

    1997-01-01

    Relaxations and fast dynamics of the plastic crystal cyclo-octanol investigated by broadband dielectric spectroscopy / R. Brand, P. Lunkenheimer, A. Loidl. - In: Physical review. B. 56. 1997. S. R5713-R5716

  5. Spatially resolved analysis of short-range structure perturbations in a plastically bent molecular crystal

    Science.gov (United States)

    Panda, Manas K.; Ghosh, Soumyajit; Yasuda, Nobuhiro; Moriwaki, Taro; Mukherjee, Goutam Dev; Reddy, C. Malla; Naumov, Panče

    2015-01-01

    The exceptional mechanical flexibility observed with certain organic crystals defies the common perception of single crystals as brittle objects. Here, we describe the morphostructural consequences of plastic deformation in crystals of hexachlorobenzene that can be bent mechanically at multiple locations to 360° with retention of macroscopic integrity. This extraordinary plasticity proceeds by segregation of the bent section into flexible layers that slide on top of each other, thereby generating domains with slightly different lattice orientations. Microscopic, spectroscopic and diffraction analyses of the bent crystal showed that the preservation of crystal integrity when stress is applied on the (001) face requires sliding of layers by breaking and re-formation of halogen-halogen interactions. Application of stress on the (100) face, in the direction where π···π interactions dominate the packing, leads to immediate crystal disintegration. Within a broader perspective, this study highlights the yet unrecognized extraordinary malleability of molecular crystals with strongly anisotropic supramolecular interactions.

  6. Crystal plasticity study of monocrystalline stochastic honeycombs under in-plane compression

    International Nuclear Information System (INIS)

    Ma, Duancheng; Eisenlohr, Philip; Epler, Eike; Volkert, Cynthia A.; Shanthraj, Pratheek; Diehl, Martin; Roters, Franz; Raabe, Dierk

    2016-01-01

    We present a study on the plastic deformation of single crystalline stochastic honeycombs under in-plane compression using a crystal plasticity constitutive description for face-centered cubic (fcc) materials, focusing on the very early stage of plastic deformation, and identifying the interplay between the crystallographic orientation and the cellular structure during plastic deformation. We observe that despite the stochastic structure, surprisingly, the slip system activations in the honeycombs are almost identical to their corresponding bulk single crystals at the early stage of the plastic deformation. On the other hand, however, the yield stresses of the honeycombs are nearly independent of their crystallographic orientations. Similar mechanical response is found in compression testing of nanoporous gold micro-pillars aligned with various crystallographic orientations. The macroscopic stress tensors of the honeycombs show the same anisotropy as their respective bulk single crystals. Locally, however, there is an appreciable fluctuation in the local stresses, which are even larger than for polycrystals. This explains why the Taylor/Schmid factor associated with the crystallographic orientation is less useful to estimate the yield stresses of the honeycombs than the bulk single crystals and polycrystals, and why the plastic deformation occurs at smaller strains in the honeycombs than their corresponding bulk single crystals. Besides these findings, the observations of the crystallographic reorientation suggest that conventional orientation analysis tools, such as inverse pole figure and related tools, would in general fail to study the plastic deformation mechanism of monocrystalline cellular materials.

  7. Non-local crystal plasticity model with intrinsic SSD and GND effects

    NARCIS (Netherlands)

    Evers, L.P.; Brekelmans, W.A.M.; Geers, M.G.D.

    2004-01-01

    A strain gradient-dependent crystal plasticity approach is presented to model the constitutive behaviour of polycrystal FCC metals under large plastic deformation. In order to be capable of predicting scale dependence, the heterogeneous deformation-induced evolution and distribution of geometrically

  8. A strain gradient plasticity theory with application to wire torsion

    KAUST Repository

    Liu, J. X.

    2014-06-05

    Based on the framework of the existing strain gradient plasticity theories, we have examined three kinds of relations for the plastic strain dependence of the material intrinsic length scale, and thus developed updated strain gradient plasticity versions with deformation-dependent characteristic length scales. Wire torsion test is taken as an example to assess existing and newly built constitutive equations. For torsion tests, with increasing plastic strain, a constant intrinsic length predicts too high a torque, while a decreasing intrinsic length scale can produce better predictions instead of the increasing one, different from some published observations. If the Taylor dislocation rule is written in the Nix-Gao form, the derived constitutive equations become singular when the hardening exponent gets close to zero, which seems questionable and calls for further experimental clarifications on the exact coupling of hardening due to statistically stored dislocations and geometrically necessary dislocations. Particularly, when comparing the present model with the mechanism-based strain gradient plasticity, the present model satisfies the reciprocity relation naturally and gives different predictions even under the same parameter setting. © The Author(s) 2014 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

  9. On verification of a theory in dislocation plasticity

    International Nuclear Information System (INIS)

    Ng, D.H.Y.; Lee, L.H.N.

    1981-01-01

    In the past twenty years, many attempts to unify the theories of macroplasticity and microplasticity in polycrystalline materials have been made. Several major approaches have been suggested namely: the geometrical approach, the analytical approach, the phenomenological approach and the internal variables approach. To verify the plasticity theory based on any one of the above models, detail experimental data including microstructural quantities such as dislocation density, dislocation speed, etc. are required. Unfortunately, there were some difficulties in evaluating dislocation speed and dealing with the term 'mobile fraction' of dislocation density. Therefore, an experimental verification of such plasticity theory has not been made. A dislocation velocity equation based on a thermally activated model is used. A set of plastic strain rate equations for polycrystalline materials formulated by analyzing dislocation dynamics in a statistical approach are presented. In order to evaluate the activation free energy, Gibbs' modified tetragonal distortion model is used together with some measurements obtained from electron micrographs. Experimental results on the dynamic yielding and fracture of 6061-T6 aluminum alloy tubings under biaxial loadings obtained by Ng, Delich and Lee are used. In dealing with 'mobile fraction', Gilman's suggestion is adopted. (orig./HP)

  10. A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

    Science.gov (United States)

    Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

    2017-11-01

    A framework for dislocation-based viscoplasticity and dynamic ductile failure has been developed to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. An averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Additionally, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in (Wilkerson and Ramesh, 2014), which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.

  11. Dislocations and Plastic Deformation in MgO Crystals: A Review

    Directory of Open Access Journals (Sweden)

    Jonathan Amodeo

    2018-05-01

    Full Text Available This review paper focuses on dislocations and plastic deformation in magnesium oxide crystals. MgO is an archetype ionic ceramic with refractory properties which is of interest in several fields of applications such as ceramic materials fabrication, nano-scale engineering and Earth sciences. In its bulk single crystal shape, MgO can deform up to few percent plastic strain due to dislocation plasticity processes that strongly depend on external parameters such as pressure, temperature, strain rate, or crystal size. This review describes how a combined approach of macro-mechanical tests, multi-scale modeling, nano-mechanical tests, and high pressure experiments and simulations have progressively helped to improve our understanding of MgO mechanical behavior and elementary dislocation-based processes under stress.

  12. On modeling of geometrically necessary dislocation densities in plastically deformed single crystals

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Kysar, Jeffrey W.

    2013-01-01

    ) for isotropic plasticity. An effective 2Dsolution valid for certain orientations of face centered cubic crystals is presented, where effective in-plane material properties are derived based on the crystallographic properties. The problems of void growth, pure shear and 2D wedge indentation are analyzed......A computational method for strain gradient single crystal plasticity is presented. The method accounts for both recoverable and dissipative gradient effects. The mathematical solution procedure is predicated on two minimum principles along the lines of those devised by Fleck and Willis (2009...

  13. Micromechanical analysis of martensite distribution on strain localization in dual phase steels by scanning electron microscopy and crystal plasticity simulation

    Energy Technology Data Exchange (ETDEWEB)

    Jafari, M. [Department of Mechanical Engineering, Isfahan University of Technology, Isfahan (Iran, Islamic Republic of); Ziaei-Rad, S., E-mail: szrad@cc.iut.ac.ir [Department of Mechanical Engineering, Isfahan University of Technology, Isfahan (Iran, Islamic Republic of); Saeidi, N. [Department of Materials Engineering, Isfahan University of Technology, Isfahan (Iran, Islamic Republic of); Jamshidian, M. [Department of Mechanical Engineering, Isfahan University of Technology, Isfahan (Iran, Islamic Republic of)

    2016-07-18

    The morphology and distribution of the dispersed martensite islands in the ferrite matrix plays a key role in the formation of shear bands in dual phase steels. In this study, we investigate the relationship between the martensite dispersion and the strain localization regions due to the formation of shear bands in fine-grained DP 780 steel, employing experimental observations as well as numerical simulations. SEM studies of the deformed microstructure showed that voids nucleated at ferrite-martensite interface within larger ferrite grains and regions with low local martensite fraction. The experimental results were precisely analyzed by finite element simulations based on the theory of crystal plasticity. A parametric study was then performed to obtain a deeper insight in to the effect of martensite dispersion on the strain localization of the neighboring ferrite. Crystal plasticity simulation results revealed that in a more regular structure compared to a random structure, a greater region of the ferrite phase contributes to accommodate plasticity. In addition, these regions limit the formation of main shear bands by creating barriers against stress concentration regions, results in lower growth and interaction of stress concentration regions with each others.

  14. Theory of fluorescence in photonic crystals

    International Nuclear Information System (INIS)

    Vats, Nipun; John, Sajeev; Busch, Kurt

    2002-01-01

    We present a formalism for the description of fluorescence from optically active materials embedded in a photonic crystal structure possessing a photonic band gap or pseudogap. An electromagnetic field expansion in terms of Bloch modes of the crystal is used to develop the equations for fluorescence in terms of the local density of photon modes available to the emitting atoms in either the high or low dielectric regions of the crystal. We then obtain expressions for fluorescence spectra and emission dynamics for luminescent materials in photonic crystals. The validity of our formalism is demonstrated through the calculation of relevant quantities for model photon densities of states. The connection of our calculations to the description of realistic systems is discussed. We also describe the consequences of these analyses on the accurate description of the interaction between radiative systems and the electromagnetic reservoir within photonic crystals

  15. Static and dynamic continuum theory liquid crystals a mathematical introduction

    CERN Document Server

    Stewart, Iain W

    2004-01-01

    Providing a rigorous, clear and accessible text for graduate students regardless of scientific background, this text introduces the basic continuum theory for nematic liquid crystals in equilibria, and details its various simple applications.

  16. Microcrystalline silicon growth by low laser energy crystallization on a plastic substrate

    International Nuclear Information System (INIS)

    Kim, D. Y.; Seo, C. K.; Shim, M. S.; Kim, C. H.; Yi, J.

    2004-01-01

    We are reporting the crystallization of amorphous silicon (a-Si) using a XeCl excimer laser treatment. Although polycarbonate (PC) plastic substrates are very weak at high temperatures of more than 150 .deg. C, they are very useful for applications to microelectronics because of light weight, high transmittance, and flexibility. In order to crystallize a-Si films on plastic substrates, we suggest that a CeO 2 seed layer will be very helpful at a low laser energy density. The seed layer is deposited at room temperature by rf using magnetron sputtering. A seed layer deposition method will be also presented in detail in this article. We compare a-Si crytallization without a seed layer with one with a seed layer deposited between the a-Si and the plastic substrate. The a-Si was deposited on the plastic substrate by using inductively coupled plasma Chemical-Vapor Deposition (ICPCVD) at the room temperature. In this paper, we will present the crystallization properties of a-Si with and without a CeO 2 seed layer on the plastic substrate.

  17. Crystal plasticity model for BCC iron atomistically informed by kinetics of correlated kinkpair nucleation on screw dislocation

    Science.gov (United States)

    Narayanan, Sankar; McDowell, David L.; Zhu, Ting

    2014-04-01

    The mobility of dislocation in body-centered cubic (BCC) metals is controlled by the thermally activated nucleation of kinks along the dislocation core. By employing a recent interatomic potential and the Nudged Elastic Band method, we predict the atomistic saddle-point state of 1/2 screw dislocation motion in BCC iron that involves the nucleation of correlated kinkpairs and the resulting double superkinks. This unique process leads to a single-humped minimum energy path that governs the one-step activation of a screw dislocation to move into the adjacent {110} Peierls valley, which contrasts with the double-humped energy path and the two-step transition predicted by other interatomic potentials. Based on transition state theory, we use the atomistically computed, stress-dependent kinkpair activation parameters to inform a coarse-grained crystal plasticity flow rule. Our atomistically-informed crystal plasticity model quantitatively predicts the orientation dependent stress-strain behavior of BCC iron single crystals in a manner that is consistent with experimental results. The predicted temperature and strain-rate dependencies of the yield stress agree with experimental results in the 200-350 K temperature regime, and are rationalized by the small activation volumes associated with the kinkpair-mediated motion of screw dislocations.

  18. Effects of microscopic boundary conditions on plastic deformations of small-sized single crystals

    DEFF Research Database (Denmark)

    Kuroda, Mitsutoshi; Tvergaard, Viggo

    2009-01-01

    The finite deformation version of the higher-order gradient crystal plasticity model proposed by the authors is applied to solve plane strain boundary value problems, in order to obtain an understanding of the effect of the higher-order boundary conditions. Numerical solutions are carried out...

  19. Variational Approach in the Theory of Liquid-Crystal State

    Science.gov (United States)

    Gevorkyan, E. V.

    2018-03-01

    The variational calculus by Leonhard Euler is the basis for modern mathematics and theoretical physics. The efficiency of variational approach in statistical theory of liquid-crystal state and in general case in condensed state theory is shown. The developed approach in particular allows us to introduce correctly effective pair interactions and optimize the simple models of liquid crystals with help of realistic intermolecular potentials.

  20. Radiation chemistry of plastic crystals. Annual progress report, November 1, 1976--October 31, 1977

    International Nuclear Information System (INIS)

    Klingen, T.J.

    1977-01-01

    The overall purpose of this investigation is the understanding of the role that mesomorphism plays in the radiation chemistry of plastic crystals. In approaching this problem, the first step is to obtain data on the basic radiation chemistry of the most ordered solid state--the crystalline state. Thus, the results reported here are concerned with determination of the radiolysis of three plastic crystals in their highest ordered state. In addition to these studies, investigation of the optical properties and the positron life time properties of these materials in their plastic crystalline state was undertaken. The primary purpose of these studies during the current reporting period was the determination of the feasibility of these techniques to provide useful information to the overall project goal

  1. Indentation plasticity of barium titanate single crystals: Dislocation influence on ferroelectric domain walls

    Energy Technology Data Exchange (ETDEWEB)

    Liu, D. [Department of Mechanical Engineering, University of Houston, 4800 Calhoun Road, Houston, TX 77204 (United States)]. E-mail: duo.liu@mail.uh.edu; Chelf, M. [Department of Mechanical Engineering, University of Houston, 4800 Calhoun Road, Houston, TX 77204 (United States); White, K.W. [Department of Mechanical Engineering, University of Houston, 4800 Calhoun Road, Houston, TX 77204 (United States)

    2006-10-15

    The plastic behaviors of barium titanate (001) and (110) single crystals are studied with atomic force microscopy and piezoresponse force microscopy (PFM) following nanoindendation damage. Plastic deformation mechanisms of ferroelectric barium titanate single crystals are discussed with a focus on the interaction between PFM response and dislocation activities. Nanoindentation tests indicate that the theoretical strength is approached prior to the first pop-in event, consistent with the creation of dislocation nucleation sites required for the onset of plasticity. Surface topographic and piezoelectric analyses indicate that pile-ups around indents result from dislocation activities on the primary slip system, {l_brace}110{r_brace}{sub pc}<11-bar 0>{sub pc}. The more complex indentation-induced domain patterns observed on (110) barium titanate are also discussed.

  2. Indentation plasticity of barium titanate single crystals: Dislocation influence on ferroelectric domain walls

    International Nuclear Information System (INIS)

    Liu, D.; Chelf, M.; White, K.W.

    2006-01-01

    The plastic behaviors of barium titanate (001) and (110) single crystals are studied with atomic force microscopy and piezoresponse force microscopy (PFM) following nanoindendation damage. Plastic deformation mechanisms of ferroelectric barium titanate single crystals are discussed with a focus on the interaction between PFM response and dislocation activities. Nanoindentation tests indicate that the theoretical strength is approached prior to the first pop-in event, consistent with the creation of dislocation nucleation sites required for the onset of plasticity. Surface topographic and piezoelectric analyses indicate that pile-ups around indents result from dislocation activities on the primary slip system, {110} pc pc . The more complex indentation-induced domain patterns observed on (110) barium titanate are also discussed

  3. Plastic deformation of Ni3Nb single crystals

    International Nuclear Information System (INIS)

    Hagihara, Kouji; Nakano, Takayoshi; Umakoshi, Yukichi

    1999-01-01

    Temperature dependence of yield stress and operative slip system in Ni 3 Nb single crystals with the D0 a structure was investigated in comparison with that in an analogous L1 2 structure. Compression tests were performed at temperatures between 20 C and 1,200 C for specimens with loading axes perpendicular to (110), (331) and (270). (010)[100] slip was operative for three orientations, while (010)[001] slip for (331) and [211] twin for (270) orientations were observed, depending on deformation temperature. The critical resolved shear stress (CRSS) for the (010)[100] slip anomaly increased with increasing temperature showing a maximum peak between 400 C and 800 C depending on crystal orientation. The CRSS showed orientation dependence and no significant strain rate dependence in the temperature range for anomalous strengthening. The [100] dislocations with a screw character were aligned on the straight when the anomalous strengthening occurred. The anomalous strengthening mechanism for (010)[100] slip in Ni 3 Nb single crystals is discussed on the basis of a cross slip model which has been widely accepted for some L1 2 -type compounds

  4. Defining Time Crystals via Representation Theory

    OpenAIRE

    Khemani, Vedika; von Keyserlingk, C. W.; Sondhi, S. L.

    2016-01-01

    Time crystals are proposed states of matter which spontaneously break time translation symmetry. There is no settled definition of such states. We offer a new definition which follows the traditional recipe for Wigner symmetries and order parameters. Supplementing our definition with a few plausible assumptions we find that a) systems with time independent Hamiltonians should not exhibit TTSB while b) the recently studied $\\pi$ spin glass/Floquet time crystal can be viewed as breaking a globa...

  5. Neutron scattering experiments of the ionic crystal deformed plastically with uniaxial compression under high temperature

    Energy Technology Data Exchange (ETDEWEB)

    Tsuchiya, Yoshinori; Minakawa, Nobuaki; Aizawa, Kazuya; Ozawa, Kunio [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1996-04-01

    As an aim of huge growth of alkali halide (AH) single crystal, a mosaic structure of small size AH single crystal deformed plastically with uniaxial compression under high temperature was evaluated due to its neutron irradiation experiment. Using TAS-2 installed at JRR-3M guide hole of Japan Atomic Energy Research Institute, locking curve at a representative face factor of the specimen was measured to observe the mosaic structure accompanied with expansion of the crystal due to compression. As a result, though the specimen before compression could be supposed to be divided to some parts already, the locking curve under 10 sec. of compression time showed already some fracture to divisions to suppose finer degradation of the crystal, and division of the locking curve at 600 sec. of compression time could be observed onto its 220 face. And, every compressed specimens showed some changes of crystallization method from standard sample. (G.K.)

  6. Comparison of finite element and fast Fourier transform crystal plasticity solvers for texture prediction

    International Nuclear Information System (INIS)

    Liu, B; Raabe, D; Roters, F; Eisenlohr, P; Lebensohn, R A

    2010-01-01

    We compare two full-field formulations, i.e. a crystal plasticity fast Fourier transform-based (CPFFT) model and the crystal plasticity finite element model (CPFEM) in terms of the deformation textures predicted by both approaches. Plane-strain compression of a 1024-grain ensemble is simulated with CPFFT and CPFEM to assess the models in terms of their predictions of texture evolution for engineering applications. Different combinations of final textures and strain distributions are obtained with the CPFFT and CPFEM models for this 1024-grain polycrystal. To further understand these different predictions, the correlation between grain rotations and strain gradients is investigated through the simulation of plane-strain compression of bicrystals. Finally, a study of the influence of the initial crystal orientation and the crystallographic neighborhood on grain rotations and grain subdivisions is carried out by means of plane-strain compression simulations of a 64-grain cluster

  7. Plastic

    International Nuclear Information System (INIS)

    Jeong Gi Hyeon

    1987-04-01

    This book deals with plastic, which includes introduction for plastic, chemistry of high polymers, polymerization, speciality and structure of a high molecule property of plastic, molding, thermosetting plastic, such as polyethylene, polyether, polyamide and polyvinyl acetyl, thermal plastic like phenolic resins, xylene resins, melamine resin, epoxy resin, alkyd resin and poly urethan resin, new plastic like ionomer and PPS resin, synthetic laminated tape and synthetic wood, mixed materials in plastic, reprocessing of waste plastic, polymer blend, test method for plastic materials and auxiliary materials of plastic.

  8. Crystal plasticity assisted prediction on the yield locus evolution and forming limit curves

    Science.gov (United States)

    Lian, Junhe; Liu, Wenqi; Shen, Fuhui; Münstermann, Sebastian

    2017-10-01

    The aim of this study is to predict the plastic anisotropy evolution and its associated forming limit curves of bcc steels purely based on their microstructural features by establishing an integrated multiscale modelling approach. Crystal plasticity models are employed to describe the micro deformation mechanism and correlate the microstructure with mechanical behaviour on micro and mesoscale. Virtual laboratory is performed considering the statistical information of the microstructure, which serves as the input for the phenomenological plasticity model on the macroscale. For both scales, the microstructure evolution induced evolving features, such as the anisotropic hardening, r-value and yield locus evolution are seamlessly integrated. The predicted plasticity behaviour by the numerical simulations are compared with experiments. These evolutionary features of the material deformation behaviour are eventually considered for the prediction of formability.

  9. Hardening and strengthening behavior in rate-independent strain gradient crystal plasticity

    DEFF Research Database (Denmark)

    Nellemann, C.; Niordson, C. F.; Nielsen, K.L.

    2018-01-01

    Two rate-independent strain gradient crystal plasticity models, one new and one previously published, are compared and a numerical framework that encompasses both is developed. The model previously published is briefly outlined, while an in-depth description is given for the new, yet somewhat...... related,model. The difference between the two models is found in the definitions of the plastic work expended in the material and their relation to spatial gradients of plastic strains. The model predictions are highly relevant to the ongoing discussion in the literature, concerning 1) what governs...... the increase in the apparent yield stress due to strain gradients (also referred to as strengthening)? And 2), what is the implication of such strengthening in relation to crystalline material behavior at the micron scale? The present work characterizes material behavior, and the corresponding plastic slip...

  10. Crystallization-induced plasticity of Cu-Zr containing bulk amorphous alloys

    International Nuclear Information System (INIS)

    Lee, Seok-Woo; Huh, Moo-Young; Fleury, Eric; Lee, Jae-Chul

    2006-01-01

    This study examined the parameter governing the plasticity observed in various Cu-Zr containing monolithic amorphous alloys. All the alloys were fully amorphous in their as-cast condition but exhibited different plastic strains. Microscopic observations of the quasi-statically compressed alloys showed abundant nanocrystallites in the amorphous matrices in the alloys that exhibited pronounced plasticity. On the other hand, insignificant changes in the microstructure were observed in the alloy that did not show plasticity. The mechanism for the formation of these deformation-induced nanocrystallites was examined from the viewpoints of thermodynamics and kinetics. The role of the deformation-induced nanocrystallites on the plasticity of the amorphous alloy was examined using high-resolution transmission electron microscopy. The results demonstrate that compressive loading facilitates nanocrystallization in monolithic Cu-Zr containing amorphous alloys, resulting in plasticity. The parameter governing the plasticity in these monolithic Cu-Zr containing amorphous alloys lies in the activation energy for the overall crystallization process

  11. Theory of piezoelectricity, electrostriction, and pyroelectricity in molecular crystals.

    Science.gov (United States)

    Munn, R W

    2010-03-14

    A microscopic theory is presented for piezoelectricity, electrostriction, and pyroelectricity in molecular crystals. The required coefficients are derived by combining a theoretical treatment of the dependence of molecular dipole moments on molecular displacement and a generalized elastic theory for internal strain.

  12. Crystal structure from one-electron theory

    DEFF Research Database (Denmark)

    Skriver, H. L.

    1985-01-01

    The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the the......The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated...

  13. Defining time crystals via representation theory

    Science.gov (United States)

    Khemani, Vedika; von Keyserlingk, C. W.; Sondhi, S. L.

    2017-09-01

    Time crystals are proposed states of matter which spontaneously break time translation symmetry. There is no settled definition of such states. We offer a new definition which follows the traditional recipe for Wigner symmetries and order parameters. Supplementing our definition with a few plausible assumptions we find that a) systems with time-independent Hamiltonians should not exhibit time translation symmetry breaking while b) the recently studied π spin glass/Floquet time crystal can be viewed as breaking a global internal symmetry and as breaking time translation symmetry, as befits its two names.

  14. Synergistic Effects of Nucleating Agents and Plasticizers on the Crystallization Behavior of Poly(lactic acid

    Directory of Open Access Journals (Sweden)

    Xuetao Shi

    2015-01-01

    Full Text Available The synergistic effect of nucleating agents and plasticizers on the thermal and mechanical performance of PLA nanocomposites was investigated with the objective of increasing the crystallinity and balancing the stiffness and toughness of PLA mechanical properties. Calcium carbonate, halloysite nanotubes, talc and LAK (sulfates were compared with each other as heterogeneous nucleating agents. Both the DSC isothermal and non-isothermal studies indicated that talc and LAK were the more effective nucleating agents among the selected fillers. Poly(D-lactic acid (PDLA acted also as a nucleating agent due to the formation of the PLA stereocomplex. The half crystallization time was reduced by the addition of talc to about 2 min from 37.5 min of pure PLA by the isothermal crystallization study. The dynamic mechanical thermal study (DMTA indicated that nanofillers acted as both reinforcement fillers and nucleating agents in relation to the higher storage modulus. The plasticized PLA studied by DMTA indicated a decreasing glass transition temperature with the increasing of the PEG content. The addition of nanofiller increased the Young’s modulus. PEG had the plasticization effect of increasing the break deformation, while sharply decreasing the stiffness and strength of PLA. The synergistic effect of nanofillers and plasticizer achieved the balance between stiffness and toughness with well-controlled crystallization.

  15. An all-solid-state electrochemical double-layer capacitor based on a plastic crystal electrolyte

    Directory of Open Access Journals (Sweden)

    Ali eaabouimrane

    2015-08-01

    Full Text Available A plastic crystal, solid electrolyte was prepared by mixing tetrabutylammonium hexafluorophosphate salt, (C4H94NPF6, (10 molar % with succinonitrile, SCN, (N C−CH2−CH2−C N, [SCN-10%TBA-PF6]. The resultant waxy material shows a plastic crystalline phase that extend from -36 °C up to its melting at 23 °C. It shows a high ionic conductivity reaching 4 × 10−5 S/cm in the plastic crystal phase (15 °C and ~ 3 × 10−3 S/cm in the molten state (25 °C. These properties along with the high electrochemical stability rendered the use of this material as an electrolyte in an electrochemical double-layer capacitor (EDLC. The EDLC was assembled and its performance was tested by cyclic voltammetry, AC impedance spectroscopy and galvanostatic charge-discharge methods. Specific capacitance values in the range of 4-7 F/g. (of electrode active material were obtained in the plastic crystal phase at 15 °C, that although compare well with those reported for some polymer electrolytes, can be still enhanced with further development of the device and its components, and only demonstrate their great potential use for capacitors as a new application.

  16. An All-Solid-State Electrochemical Double-Layer Capacitor Based on a Plastic Crystal Electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Abouimrane, Ali; Belharouak, Ilias [Qatar Environment and Energy Research Institute, Qatar Foundation, Doha (Qatar); Abu-Lebdeh, Yaser A., E-mail: yaser.abu-lebdeh@nrc.gc.ca [Energy, Mining and Environment Portfolio and Automotive and Surface Transportation Portfolio, National Research Council of Canada, Ottawa, ON (Canada)

    2015-08-18

    A plastic crystal, solid electrolyte was prepared by mixing tetrabutylammonium hexafluorophosphate salt, (C{sub 4}H{sub 9}){sub 4}-NPF{sub 6}, (10 molar %) with succinonitrile, SCN, (N≡C−CH{sub 2}−CH{sub 2}−C≡N), [SCN-10%TBA-PF{sub 6}]. The resultant waxy material shows a plastic crystalline phase that extends from −36°C up to its melting at 23°C. It shows a high ionic conductivity reaching 4 × 10{sup -5} S/cm in the plastic crystal phase (15°C) and ~ 3 × 10{sup -3} S/cm in the molten state (25°C). These properties along with the high electrochemical stability rendered the use of this material as an electrolyte in an electrochemical double-layer capacitor (EDLC). The EDLC was assembled, and its performance was tested by cyclic voltammetry, AC impedance spectroscopy, and galvanostatic charge–discharge methods. Specific capacitance values in the range of 4–7 F/g (of electrode active material) were obtained in the plastic crystal phase at 15°C, that although compare well with those reported for some polymer electrolytes, can be still enhanced with further development of the device and its components, and only demonstrate their great potential use for capacitors as a new application.

  17. An All-Solid-State Electrochemical Double-Layer Capacitor Based on a Plastic Crystal Electrolyte

    International Nuclear Information System (INIS)

    Abouimrane, Ali; Belharouak, Ilias; Abu-Lebdeh, Yaser A.

    2015-01-01

    A plastic crystal, solid electrolyte was prepared by mixing tetrabutylammonium hexafluorophosphate salt, (C 4 H 9 ) 4 -NPF 6 , (10 molar %) with succinonitrile, SCN, (N≡C−CH 2 −CH 2 −C≡N), [SCN-10%TBA-PF 6 ]. The resultant waxy material shows a plastic crystalline phase that extends from −36°C up to its melting at 23°C. It shows a high ionic conductivity reaching 4 × 10 -5 S/cm in the plastic crystal phase (15°C) and ~ 3 × 10 -3 S/cm in the molten state (25°C). These properties along with the high electrochemical stability rendered the use of this material as an electrolyte in an electrochemical double-layer capacitor (EDLC). The EDLC was assembled, and its performance was tested by cyclic voltammetry, AC impedance spectroscopy, and galvanostatic charge–discharge methods. Specific capacitance values in the range of 4–7 F/g (of electrode active material) were obtained in the plastic crystal phase at 15°C, that although compare well with those reported for some polymer electrolytes, can be still enhanced with further development of the device and its components, and only demonstrate their great potential use for capacitors as a new application.

  18. Correlation theory of crystal field and anisotropic exchange effects

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker

    1985-01-01

    A general theory for including correlation effects in static and dynamic properties is presented in terms of Raccah or Stevens operators. It is explicitly developed for general crystal fields and anisotropic interactions and systems with several sublattices, like the rare earth compounds....... The theory gives explicitly a temperature dependent renormalization of both the crystal field and the interactions, and a damping of the excitations and in addition a central park component. The general theory is illustrated by a discussion of the singlet-doublet system. The correlation effects...

  19. Continuum and crystal strain gradient plasticity with energetic and dissipative length scales

    Science.gov (United States)

    Faghihi, Danial

    This work, standing as an attempt to understand and mathematically model the small scale materials thermal and mechanical responses by the aid of Materials Science fundamentals, Continuum Solid Mechanics, Misro-scale experimental observations, and Numerical methods. Since conventional continuum plasticity and heat transfer theories, based on the local thermodynamic equilibrium, do not account for the microstructural characteristics of materials, they cannot be used to adequately address the observed mechanical and thermal response of the micro-scale metallic structures. Some of these cases, which are considered in this dissertation, include the dependency of thin films strength on the width of the sample and diffusive-ballistic response of temperature in the course of heat transfer. A thermodynamic-based higher order gradient framework is developed in order to characterize the mechanical and thermal behavior of metals in small volume and on the fast transient time. The concept of the thermal activation energy, the dislocations interaction mechanisms, nonlocal energy exchange between energy carriers and phonon-electrons interactions are taken into consideration in proposing the thermodynamic potentials such as Helmholtz free energy and rate of dissipation. The same approach is also adopted to incorporate the effect of the material microstructural interface between two materials (e.g. grain boundary in crystals) into the formulation. The developed grain boundary flow rule accounts for the energy storage at the grain boundary due to the dislocation pile up as well as energy dissipation caused by the dislocation transfer through the grain boundary. Some of the abovementioned responses of small scale metallic compounds are addressed by means of the numerical implementation of the developed framework within the finite element context. In this regard, both displacement and plastic strain fields are independently discretized and the numerical implementation is performed in

  20. Plastic deformation of cubic zirconia single crystals at 1400 C

    International Nuclear Information System (INIS)

    Baufeld, B.; Baither, D.; Bartsch, M.; Messerschmidt, U.

    1998-01-01

    Cubic zirconia single crystals stabilized with 11 mol% yttria were deformed in air at 1400 C and around 1200 C at different strain rates along [1 anti 12] and [100] compression directions. The strain rate sensitivity of the flow stress was determined by strain rate cycling and stress relaxation tests. The microstructure of the deformed specimens was investigated by transmission high-voltage electron microscopy, including contrast extinction analysis for determining the Burgers vectors as well as stereo pairs and wide-angle tilting experiments to find the active slip planes. At deformation along [1 anti 12], the primary and secondary slip planes are of {100} type. Previous experiments had shown that the dislocations move easily on these planes in an athermal way. During deformation along [100], mainly dislocations on {100} planes are activated, which move in a viscous way by the aid of thermal activation. The discussion of the different deformation behaviours during deformation along [1 anti 12] and [100] is based on the different dynamic properties of dislocations and the fact that recovery is an essential feature of the deformation of cubic zirconia at 1400 C. The results on the shape of the deformation curve and the strain rate sensitivity of the flow stress are partly at variance with those of previous authors. (orig.)

  1. Basic Strain Gradient Plasticity Theories with Application to Constrained Film Deformation

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Hutchinson, John W.

    2011-01-01

    films: the compression or extension of a finite layer joining rigid platens. Full elastic-plastic solutions are obtained for the same problem based on a finite element method devised for the new class of flow theories. Potential difficulties and open issues associated with the new class of flow theories......A family of basic rate-independent strain gradient plasticity theories is considered that generalize conventional J(2) deformation and flow theories of plasticity to include a dependence on strain gradients in a simple way. The theory builds on three recent developments: the work of Gudmundson (J....... Mech. Phys. Solids 52 (2004), 1379-1406) and Gurtin and Anand (J. Mech. Phys. Solids 57 (2009), 405-421), proposing constitutive relations for flow theories consistent with requirements of positive plastic dissipation; the work of Fleck and Willis (J. Mech. Phys. Solids 57 (2009), 161-177 and 1045...

  2. Creating physically-based three-dimensional microstructures: Bridging phase-field and crystal plasticity models.

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Hojun [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Owen, Steven J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Abdeljawad, Fadi F. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hanks, Byron [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Battaile, Corbett Chandler [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-09-01

    In order to better incorporate microstructures in continuum scale models, we use a novel finite element (FE) meshing technique to generate three-dimensional polycrystalline aggregates from a phase field grain growth model of grain microstructures. The proposed meshing technique creates hexahedral FE meshes that capture smooth interfaces between adjacent grains. Three dimensional realizations of grain microstructures from the phase field model are used in crystal plasticity-finite element (CP-FE) simulations of polycrystalline a -iron. We show that the interface conformal meshes significantly reduce artificial stress localizations in voxelated meshes that exhibit the so-called "wedding cake" interfaces. This framework provides a direct link between two mesoscale models - phase field and crystal plasticity - and for the first time allows mechanics simulations of polycrystalline materials using three-dimensional hexahedral finite element meshes with realistic topological features.

  3. Validation of a Crystal Plasticity Model Using High Energy Diffraction Microscopy

    Science.gov (United States)

    Beaudoin, A. J.; Obstalecki, M.; Storer, R.; Tayon, W.; Mach, J.; Kenesei, P.; Lienert, U.

    2012-01-01

    High energy diffraction microscopy is used to measure the crystallographic orientation and evolution of lattice strain in an Al Li alloy. The relative spatial arrangement of the several pancake-shaped grains in a tensile sample is determined through in situ and ex situ techniques. A model for crystal plasticity with continuity of lattice spin is posed, where grains are represented by layers in a finite element mesh following the arrangement indicated by experiment. Comparison is drawn between experiment and simulation.

  4. Substructure based modeling of nickel single crystals cycled at low plastic strain amplitudes

    Science.gov (United States)

    Zhou, Dong

    In this dissertation a meso-scale, substructure-based, composite single crystal model is fully developed from the simple uniaxial model to the 3-D finite element method (FEM) model with explicit substructures and further with substructure evolution parameters, to simulate the completely reversed, strain controlled, low plastic strain amplitude cyclic deformation of nickel single crystals. Rate-dependent viscoplasticity and Armstrong-Frederick type kinematic hardening rules are applied to substructures on slip systems in the model to describe the kinematic hardening behavior of crystals. Three explicit substructure components are assumed in the composite single crystal model, namely "loop patches" and "channels" which are aligned in parallel in a "vein matrix," and persistent slip bands (PSBs) connected in series with the vein matrix. A magnetic domain rotation model is presented to describe the reverse magnetostriction of single crystal nickel. Kinematic hardening parameters are obtained by fitting responses to experimental data in the uniaxial model, and the validity of uniaxial assumption is verified in the 3-D FEM model with explicit substructures. With information gathered from experiments, all control parameters in the model including hardening parameters, volume fraction of loop patches and PSBs, and variation of Young's modulus etc. are correlated to cumulative plastic strain and/or plastic strain amplitude; and the whole cyclic deformation history of single crystal nickel at low plastic strain amplitudes is simulated in the uniaxial model. Then these parameters are implanted in the 3-D FEM model to simulate the formation of PSB bands. A resolved shear stress criterion is set to trigger the formation of PSBs, and stress perturbation in the specimen is obtained by several elements assigned with PSB material properties a priori. Displacement increment, plastic strain amplitude control and overall stress-strain monitor and output are carried out in the user

  5. Correlation between crystallization behaviour and interfacial interactions in plasticized PLA/POSS nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Kodal, Mehmet, E-mail: mehmet.kodal@kocaeli.edu.tr; Şirin, Hümeyra; Özkoç, Güralp, E-mail: guralp.ozkoc@kocaeli.edu.tr [Department of Chemical Engineering, Kocaeli University, 41380, Kocaeli Turkey (Turkey)

    2016-03-09

    In this study, the correlation between crystallization behavior and surface chemistry of polyhedral oligomeric silsesquioxanes (POSS) for plasticized poly(lactic acid) (PLA)/POSS nanocomposites was investigated. Four different kinds of POSS particles having different chemical structures were used. Poly(ethylene glycol) (PEG, 8000 g/mol) was utilized as the plasticiser. The nanocomposites were melt-compounded in an Xplore Instruments 15 cc twin screw microcompounder at 180°C barrel temperature and 100 rpm screw speed. Non-isothermal crystallization behaviour of PLA/PEG/POSS nanocomposites were evaluated from common kinetic models such as Avrami and Avrami-Ozawa and Kissinger by using the thermal data obtained from differantial scanning calorimetry (DSC). A polarized optical microscope (POM) equipped with a hot-stage was used to examine the morphology during the crystal growth. In order to investigate the interfacial interactions between POSS particles and plasticized PLA, thermodynamic work of adhesion approach was adopted using the experimentally determined surface energies. A strong correlation was obtained between interfacial chemistry and the nucleation rate in plasticized PLA/POSS nanocomposites. It was found that the polar interactions were the dominating factor which determines the nucleation activity of the POSS particles.

  6. Correlation between crystallization behaviour and interfacial interactions in plasticized PLA/POSS nanocomposites

    International Nuclear Information System (INIS)

    Kodal, Mehmet; Şirin, Hümeyra; Özkoç, Güralp

    2016-01-01

    In this study, the correlation between crystallization behavior and surface chemistry of polyhedral oligomeric silsesquioxanes (POSS) for plasticized poly(lactic acid) (PLA)/POSS nanocomposites was investigated. Four different kinds of POSS particles having different chemical structures were used. Poly(ethylene glycol) (PEG, 8000 g/mol) was utilized as the plasticiser. The nanocomposites were melt-compounded in an Xplore Instruments 15 cc twin screw microcompounder at 180°C barrel temperature and 100 rpm screw speed. Non-isothermal crystallization behaviour of PLA/PEG/POSS nanocomposites were evaluated from common kinetic models such as Avrami and Avrami-Ozawa and Kissinger by using the thermal data obtained from differantial scanning calorimetry (DSC). A polarized optical microscope (POM) equipped with a hot-stage was used to examine the morphology during the crystal growth. In order to investigate the interfacial interactions between POSS particles and plasticized PLA, thermodynamic work of adhesion approach was adopted using the experimentally determined surface energies. A strong correlation was obtained between interfacial chemistry and the nucleation rate in plasticized PLA/POSS nanocomposites. It was found that the polar interactions were the dominating factor which determines the nucleation activity of the POSS particles.

  7. Synthesis, Crystal Structure, Density Function Theory, Molecular ...

    African Journals Online (AJOL)

    Tropical Journal of Pharmaceutical Research ... Purpose: To determine the exact structure and antimicrobial activity of 2-(3-(4 phenylpiperazin-1-yl) ... Besides HOMO– LUMO energy gap was performed at B3LYP/6-31G (d,p) level of theory.

  8. Mechanoluminescence response to the plastic flow of coloured alkali halide crystals

    International Nuclear Information System (INIS)

    Chandra, B.P.; Bagri, A.K.; Chandra, V.K.

    2010-01-01

    The present paper reports the luminescence induced by plastic deformation of coloured alkali halide crystals using pressure steps. When pressure is applied onto a γ-irradiated alkali halide crystal, then initially the mechanoluminescence (ML) intensity increases with time, attains a peak value and later on it decreases with time. The ML of diminished intensity also appears during the release of applied pressure. The intensity I m corresponding to the peak of ML intensity versus time curve and the total ML intensity I T increase with increase in value of the applied pressure. The time t m corresponding to the ML peak slightly decreases with the applied pressure. After t m , initially the ML intensity decreases at a fast rate and later on it decreases at a slow rate. The decay time of the fast decrease in the ML intensity is equal to the pinning time of dislocations and the decay time for the slow decrease of ML intensity is equal to the diffusion time of holes towards the F-centres. The ML intensity increases with the density of F-centres and it is optimum for a particular temperature of the crystals. The ML spectra of coloured alkali halide crystals are similar to the thermoluminescence and afterglow spectra. The peak ML intensity and the total ML intensity increase drastically with the applied pressure following power law, whereby the pressure dependence of the ML intensity is related to the work-hardening exponent of the crystals. The ML also appears during the release of the applied pressure because of the movement of dislocation segments and movements of dislocation lines blocked under pressed condition. On the basis of the model based on the mechanical interaction between dislocation and F-centres, expressions are derived for the ML intensity, which are able to explain different characteristics of the ML. From the measurements of the plastico ML induced by the application of loads on γ-irradiated alkali halide crystals, the pinning time of dislocations

  9. Principles of hyperplasticity an approach to plasticity theory based on thermodynamic principles

    CERN Document Server

    Houlsby, Guy T

    2007-01-01

    A new approach to plasticity theory firmly routed in and compatible with the laws of thermodynamicsProvides a common basis for the formulation and comparison of many existing plasticity modelsIncorporates and introduction to elasticity, plasticity, thermodynamics and their interactionsShows the reader how to formulate constitutive models completely specified by two scalar potential functions from which the incremental responses of any hyperplastic model can be derived.

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

    Science.gov (United States)

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

    2018-01-01

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

  11. Root plasticity buffers competition among plants: theory meets experimental data.

    Science.gov (United States)

    Schiffers, Katja; Tielbörger, Katja; Tietjen, Britta; Jeltsch, Florian

    2011-03-01

    Morphological plasticity is a striking characteristic of plants in natural communities. In the context of foraging behavior particularly, root plasticity has been documented for numerous species. Root plasticity is known to mitigate competitive interactions by reducing the overlap of the individuals' rhizospheres. But despite its obvious effect on resource acquisition, plasticity has been generally neglected in previous empirical and theoretical studies estimating interaction intensity among plants. In this study, we developed a semi-mechanistic model that addresses this shortcoming by introducing the idea of compensatory growth into the classical-zone-of influence (ZOI) and field-of-neighborhood (FON) approaches. The model parameters describing the belowground plastic sphere of influence (PSI) were parameterized using data from an accompanying field experiment. Measurements of the uptake of a stable nutrient analogue at distinct distances to the neighboring plants showed that the study species responded plastically to belowground competition by avoiding overlap of individuals' rhizospheres. An unexpected finding was that the sphere of influence of the study species Bromus hordeaceus could be best described by a unimodal function of distance to the plant's center and not with a continuously decreasing function as commonly assumed. We employed the parameterized model to investigate the interplay between plasticity and two other important factors determining the intensity of competitive interactions: overall plant density and the distribution of individuals in space. The simulation results confirm that the reduction of competition intensity due to morphological plasticity strongly depends on the spatial structure of the competitive environment. We advocate the use of semi-mechanistic simulations that explicitly consider morphological plasticity to improve our mechanistic understanding of plant interactions.

  12. Mathematical theory of elastic and elasto-plastic bodies an introduction

    CERN Document Server

    Necas, J

    2013-01-01

    The book acquaints the reader with the basic concepts and relations of elasticity and plasticity, and also with the contemporary state of the theory, covering such aspects as the nonlinear models of elasto-plastic bodies and of large deflections of plates, unilateral boundary value problems, variational principles, the finite element method, and so on.

  13. Mathematical theories of classical particle channeling in perfect crystals

    International Nuclear Information System (INIS)

    Dumas, H. Scott

    2005-01-01

    We present an overview of our work on rigorous mathematical theories of channeling for highly energetic positive particles moving in classical perfect crystal potentials. Developed over the last two decades, these theories include: (i) a comprehensive, highly mathematical theory based on Nekhoroshev's theorem which embraces both axial and planar channeling as well as certain non-channeling particle motions (ii) a theory of axial channeling for relativistic particles based on a single-phase averaging method for ordinary differential equations and (iii) a theory of planar channeling for relativistic particles based on a two-phase averaging method for ordinary differential equations. Here we touch briefly on (i) and (ii), then focus on (iii). Together these theories place Lindhard's continuum model approximations on a firm mathematical foundation, and should serve as the starting point for more refined mathematical treatments of channeling

  14. Theory of liquid crystal elastomers and polymer networks : Connection between neoclassical theory and differential geometry.

    Science.gov (United States)

    Nguyen, Thanh-Son; Selinger, Jonathan V

    2017-09-01

    In liquid crystal elastomers and polymer networks, the orientational order of liquid crystals is coupled with elastic distortions of crosslinked polymers. Previous theoretical research has described these materials through two different approaches: a neoclassical theory based on the liquid crystal director and the deformation gradient tensor, and a geometric elasticity theory based on the difference between the actual metric tensor and a reference metric. Here, we connect those two approaches using a formalism based on differential geometry. Through this connection, we determine how both the director and the geometry respond to a change of temperature.

  15. On a phase field approach for martensitic transformations in a crystal plastic material at a loaded surface

    Science.gov (United States)

    Schmitt, Regina; Kuhn, Charlotte; Müller, Ralf

    2017-07-01

    A continuum phase field model for martensitic transformations is introduced, including crystal plasticity with different slip systems for the different phases. In a 2D setting, the transformation-induced eigenstrain is taken into account for two martensitic orientation variants. With aid of the model, the phase transition and its dependence on the volume change, crystal plastic material behavior, and the inheritance of plastic deformations from austenite to martensite are studied in detail. The numerical setup is motivated by the process of cryogenic turning. The resulting microstructure qualitatively coincides with an experimentally obtained martensite structure. For the numerical calculations, finite elements together with global and local implicit time integration scheme are employed.

  16. A coupled atomistics and discrete dislocation plasticity simulation of nanoindentation into single crystal thin films

    International Nuclear Information System (INIS)

    Miller, Ronald E.; Shilkrot, L.E.; Curtin, William A.

    2004-01-01

    The phenomenon of 2D nanoindentation of circular 'Brinell' indenter into a single crystal metal thin film bonded to a rigid substrate is investigated. The simulation method is the coupled atomistics and discrete dislocation (CADD) model recently developed by the authors. The CADD model couples a continuum region containing any number of discrete dislocations to an atomistic region, and permits accurate, automatic detection and passing of dislocations between the atomistic and continuum regions. The CADD model allows for a detailed study of nanoindentation to large penetration depths (up to 60 A here) using only a small region of atoms just underneath the indenter where dislocation nucleation, cross-slip, and annihilation occur. Indentation of a model hexagonal aluminum crystal shows: (i) the onset of homogeneous dislocation nucleation at points away from the points of maximum resolved shear stress; (ii) size-dependence of the material hardness, (iii) the role of dislocation dissociation on deformation; (iv) reverse plasticity, including nucleation of dislocations on unloading and annihilation; (v) permanent deformation, including surface uplift, after full unloading; (vi) the effects of film thickness on the load-displacement response; and (vii) the differences between displacement and force controlled loading. This application demonstrates the power of the CADD method in capturing both long-range dislocation plasticity and short-range atomistic phenomena. The use of CADD permits for a clear study of the physical and mechanical influence of both complex plastic flow and non-continuum atomistic-level processes on the macroscopic response of material under indentation loading

  17. An alternative treatment of phenomenological higher-order strain-gradient plasticity theory

    DEFF Research Database (Denmark)

    Kuroda, Mitsutoshi; Tvergaard, Viggo

    2010-01-01

    strain is discussed, applying a dislocation theory-based consideration. Then, a differential equation for the equivalent plastic strain-gradient is introduced as an additional governing equation. Its weak form makes it possible to deduce and impose extra boundary conditions for the equivalent plastic...... strain. A connection between the present treatment and strain-gradient theories based on an extended virtual work principle is discussed. Furthermore, a numerical implementation and analysis of constrained simple shear of a thin strip are presented....

  18. Semantic modeling of the structural and process entities during plastic deformation of crystals and rocks

    Science.gov (United States)

    Babaie, Hassan; Davarpanah, Armita

    2016-04-01

    We are semantically modeling the structural and dynamic process components of the plastic deformation of minerals and rocks in the Plastic Deformation Ontology (PDO). Applying the Ontology of Physics in Biology, the PDO classifies the spatial entities that participate in the diverse processes of plastic deformation into the Physical_Plastic_Deformation_Entity and Nonphysical_Plastic_Deformation_Entity classes. The Material_Physical_Plastic_Deformation_Entity class includes things such as microstructures, lattice defects, atoms, liquid, and grain boundaries, and the Immaterial_Physical_Plastic_Deformation_Entity class includes vacancies in crystals and voids along mineral grain boundaries. The objects under the many subclasses of these classes (e.g., crystal, lattice defect, layering) have spatial parts that are related to each other through taxonomic (e.g., Line_Defect isA Lattice_Defect), structural (mereological, e.g., Twin_Plane partOf Twin), spatial-topological (e.g., Vacancy adjacentTo Atom, Fluid locatedAlong Grain_Boundary), and domain specific (e.g., displaces, Fluid crystallizes Dissolved_Ion, Void existsAlong Grain_Boundary) relationships. The dynamic aspect of the plastic deformation is modeled under the dynamical Process_Entity class that subsumes classes such as Recrystallization and Pressure_Solution that define the flow of energy amongst the physical entities. The values of the dynamical state properties of the physical entities (e.g., Chemical_Potential, Temperature, Particle_Velocity) change while they take part in the deformational processes such as Diffusion and Dislocation_Glide. The process entities have temporal parts (phases) that are related to each other through temporal relations such as precedes, isSubprocessOf, and overlaps. The properties of the physical entities, defined under the Physical_Property class, change as they participate in the plastic deformational processes. The properties are categorized into dynamical, constitutive

  19. A High-Rate, Single-Crystal Model including Phase Transformations, Plastic Slip, and Twinning

    Energy Technology Data Exchange (ETDEWEB)

    Addessio, Francis L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Bronkhorst, Curt Allan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Bolme, Cynthia Anne [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Explosive Science and Shock Physics Division; Brown, Donald William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Cerreta, Ellen Kathleen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Lebensohn, Ricardo A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Lookman, Turab [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Luscher, Darby Jon [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Mayeur, Jason Rhea [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Morrow, Benjamin M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Rigg, Paulo A. [Washington State Univ., Pullman, WA (United States). Dept. of Physics. Inst. for Shock Physics

    2016-08-09

    An anisotropic, rate-­dependent, single-­crystal approach for modeling materials under the conditions of high strain rates and pressures is provided. The model includes the effects of large deformations, nonlinear elasticity, phase transformations, and plastic slip and twinning. It is envisioned that the model may be used to examine these coupled effects on the local deformation of materials that are subjected to ballistic impact or explosive loading. The model is formulated using a multiplicative decomposition of the deformation gradient. A plate impact experiment on a multi-­crystal sample of titanium was conducted. The particle velocities at the back surface of three crystal orientations relative to the direction of impact were measured. Molecular dynamics simulations were conducted to investigate the details of the high-­rate deformation and pursue issues related to the phase transformation for titanium. Simulations using the single crystal model were conducted and compared to the high-­rate experimental data for the impact loaded single crystals. The model was found to capture the features of the experiments.

  20. A study of gradient strengthening based on a finite-deformation gradient crystal-plasticity model

    Science.gov (United States)

    Pouriayevali, Habib; Xu, Bai-Xiang

    2017-11-01

    A comprehensive study on a finite-deformation gradient crystal-plasticity model which has been derived based on Gurtin's framework (Int J Plast 24:702-725, 2008) is carried out here. This systematic investigation on the different roles of governing components of the model represents the strength of this framework in the prediction of a wide range of hardening behaviors as well as rate-dependent and scale-variation responses in a single crystal. The model is represented in the reference configuration for the purpose of numerical implementation and then implemented in the FEM software ABAQUS via a user-defined subroutine (UEL). Furthermore, a function of accumulation rates of dislocations is employed and viewed as a measure of formation of short-range interactions. Our simulation results reveal that the dissipative gradient strengthening can be identified as a source of isotropic-hardening behavior, which may represent the effect of irrecoverable work introduced by Gurtin and Ohno (J Mech Phys Solids 59:320-343, 2011). Here, the variation of size dependency at different magnitude of a rate-sensitivity parameter is also discussed. Moreover, an observation of effect of a distinctive feature in the model which explains the effect of distortion of crystal lattice in the reference configuration is reported in this study for the first time. In addition, plastic flows in predefined slip systems and expansion of accumulation of GNDs are distinctly observed in varying scales and under different loading conditions.

  1. The application of endochronic plasticity theory in modeling the dynamic inelastic response of structural systems

    International Nuclear Information System (INIS)

    Lin, H.C.; Hsieh, B.J.; Valentin, R.A.

    1981-01-01

    The endochronic theory of plasticity proposed by Valanis has been applied in predicting the inelastic responses of structural systems. A recently developed convected coordinates finite-element program has been modified to use an endochronic constitutive law. A series of sample problems for a variety of dynamic loadings are presented. The calculations that have been performed comparing classical and endochronic plasticity theories have revealed that the endochronic approach can result in a substantial reduction in computer time for equivalent solution accuracy. This result, combined with the apparent accuracy of material representation indicate that the use of endochronic plasticity has great potential in evaluating the dynamic response of structural systems. (orig.)

  2. Crystal plasticity finite element analysis of deformation behaviour in SAC305 solder joint

    Science.gov (United States)

    Darbandi, Payam

    Due to the awareness of the potential health hazards associated with the toxicity of lead (Pb), actions have been taken to eliminate or reduce the use of Pb in consumer products. Among those, tin (Sn) solders have been used for the assembly of electronic systems. Anisotropy is of significant importance in all structural metals, but this characteristic is unusually strong in Sn, making Sn based solder joints one of the best examples of the influence of anisotropy. The effect of anisotropy arising from the crystal structure of tin and large grain microstructure on the microstructure and the evolution of constitutive responses of microscale SAC305 solder joints is investigated. Insights into the effects of key microstructural features and dominant plastic deformation mechanisms influencing the measured relative activity of slip systems in SAC305 are obtained from a combination of optical microscopy, orientation imaging microscopy (OIM), slip plane trace analysis and crystal plasticity finite element (CPFE) modeling. Package level SAC305 specimens were subjected to shear deformation in sequential steps and characterized using optical microscopy and OIM to identify the activity of slip systems. X-ray micro Laue diffraction and high energy monochromatic X-ray beam were employed to characterize the joint scale tensile samples to provide necessary information to be able to compare and validate the CPFE model. A CPFE model was developed that can account for relative ease of activating slip systems in SAC305 solder based upon the statistical estimation based on correlation between the critical resolved shear stress and the probability of activating various slip systems. The results from simulations show that the CPFE model developed using the statistical analysis of activity of slip system not only can satisfy the requirements associated with kinematic of plastic deformation in crystal coordinate systems (activity of slip systems) and global coordinate system (shape changes

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

    DEFF Research Database (Denmark)

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

    2018-01-01

    -viscoplastic single crystal. However, the framework may be readily adapted to any constitutive law of interest. The main focus herein is the development of the self-similar framework, while the indentation study serves primarily as verification of the technique by comparing to existing numerical and analytical......A novel numerical framework for analyzing self-similar problems in plasticity is developed and demonstrated. Self-similar problems of this kind include processes such as stationary cracks, void growth, indentation etc. The proposed technique offers a simple and efficient method for handling...

  4. Theory of Vortex Crystal Formation in Two-Dimensional Turbulence

    Science.gov (United States)

    Jin, D. Z.

    1999-11-01

    The free relaxation of inviscid, incompressible 2D turbulence is often dominated by strong vortices (coherent patches of intense vorticity) that move chaotically and merge. However, recent experiments(K.S. Fine et al., Phys. Rev. Lett. 75), 3277 (1995). with pure electron plasmas have found that freely relaxing turbulent flows with a single sign of vorticity can spontaneously form ``vortex crystals'' -- symmetric, stable arrays of strong vortices that are immersed in a low vorticity background. In this talk we discuss how these complex equilibria can form from 2D turbulence. First, we formulate a statistical theory of the vortex crystals. We show that vortex crystals are well described as ``regional'' maximum fluid entropy (RMFE) states, which are equilibrium states reached through ergodic mixing of the background by the strong vortices.(D.Z. Jin and D.H.E. Dubin, Phys. Rev. Lett. 80), 4434 (1998). Given the dynamically conserved quantities as well as the number and the vorticity distributions of the strong vortices, the theory predicts the positions of the strong vortices and the coarse-grained vorticity distribution of the background. These predictions agree well with the observed vortex crystals. Second, we examine the formation process of the vortex crystals in more detail. In the RMFE theory, the vortex crystal equilibrium can only be predicted if the number Nc of the strong vortices in the final state is given. Here, we estimate Nc from the characteristics of the early turbulent flow. The estimate relies on the idea that vortex crystals form because the chaotic motions of the strong vortices are ``cooled'' due to mixing of the background by the vortices. When the rate of cooling is faster than the rate of pairwise mergers, the vortices fall into a crystal pattern before they can merge. We estimate the merger rate from the observed power law decay of the number of strong vortices in the early stages of the flow, and the cooling rate from the rate of mixing of

  5. Theory of photoelectron spectroscopy for organic molecules and their crystals

    Energy Technology Data Exchange (ETDEWEB)

    Fujikawa, Takashi, E-mail: tfujikawa@faculty.chiba-u.jp; Niki, Kaori; Sakuma, Hiroto

    2015-10-01

    Highlights: • Some specific features in photoemission theory from organic solids are reviewed. • Extrinsic and intrinsic effects are discussed. • Photoemission from extended levels is compared with that from core levels. • First principle many-body theories are discussed on the basis of nonequilibrium Green's functions. - Abstract: In this short review we discuss recent progress in photoemission theory for organic molecules and their crystals. We discuss some important features in Keldysh Green's function theory for the photoemission. We briefly discuss many-body aspects in photoemission from core and extended levels. In particular phonon effects are investigated in more detail since organic solids are typically soft where electron–phonon interaction is important. Debye–Waller factor suppresses the interference effects of photoelectron waves which makes ARPES analyses useless, particularly in high energy region.

  6. Theory of photoelectron spectroscopy for organic molecules and their crystals

    International Nuclear Information System (INIS)

    Fujikawa, Takashi; Niki, Kaori; Sakuma, Hiroto

    2015-01-01

    Highlights: • Some specific features in photoemission theory from organic solids are reviewed. • Extrinsic and intrinsic effects are discussed. • Photoemission from extended levels is compared with that from core levels. • First principle many-body theories are discussed on the basis of nonequilibrium Green's functions. - Abstract: In this short review we discuss recent progress in photoemission theory for organic molecules and their crystals. We discuss some important features in Keldysh Green's function theory for the photoemission. We briefly discuss many-body aspects in photoemission from core and extended levels. In particular phonon effects are investigated in more detail since organic solids are typically soft where electron–phonon interaction is important. Debye–Waller factor suppresses the interference effects of photoelectron waves which makes ARPES analyses useless, particularly in high energy region.

  7. Toward protic ionic liquid and organic ionic plastic crystal electrolytes for fuel cells

    International Nuclear Information System (INIS)

    Rana, Usman Ali; Forsyth, Maria; MacFarlane, Douglas R.; Pringle, Jennifer M.

    2012-01-01

    Highlights: ► Polymer electrolyte membrane fuel cells that can operate above 120 °C, without humidification, would be much more commercially viable. ► Protic ionic liquids and organic ionic plastic crystals are showing increasing promise as anhydrous proton conductors in fuel cells. ► Here we review the recent progress in these two areas. - Abstract: There is increasing demand for the development of anhydrous proton conducting electrolytes, most notably to allow the development of fuel cells that can operate at temperatures above 120 °C, without the need for constant and controlled humidification. The emerging field of protic ionic liquids (PILs) represents a promising new direction for this research and the development of these materials has made significant progress in recent years. In a related but as yet little-explored avenue, proton conducting organic ionic plastic crystals offer the potential advantage of providing a solid state matrix for anhydrous proton conductivity. Here we discuss the recent progress in these areas and identify the key challenges for future research.

  8. Orientational order and rotational relaxation in the plastic crystal phase of tetrahedral molecules.

    Science.gov (United States)

    Rey, Rossend

    2008-01-17

    A methodology recently introduced to describe orientational order in liquid carbon tetrachloride is extended to the plastic crystal phase of XY4 molecules. The notion that liquid and plastic crystal phases are germane regarding orientational order is confirmed for short intermolecular distances but is seen to fail beyond, as long range orientational correlations are found for the simulated solid phase. It is argued that, if real, such a phenomenon may not to be accessible with direct (diffraction) methods due to the high molecular symmetry. This behavior is linked to the existence of preferential orientation with respect to the fcc crystalline network defined by the centers of mass. It is found that the dominant class accounts, at most, for one-third of all configurations, with a feeble dependence on temperature. Finally, the issue of rotational relaxation is also addressed, with an excellent agreement with experimental measures. It is shown that relaxation is nonhomogeneous in the picosecond range, with a slight dispersion of decay times depending on the initial orientational class. The results reported mainly correspond to neopentane over a wide temperature range, although results for carbon tetrachloride are included, as well.

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

    International Nuclear Information System (INIS)

    Elcoro, Luis; Etxebarria, Jesus

    2011-01-01

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

  10. Simplified non-linear time-history analysis based on the Theory of Plasticity

    DEFF Research Database (Denmark)

    Costa, Joao Domingues

    2005-01-01

    This paper aims at giving a contribution to the problem of developing simplified non-linear time-history (NLTH) analysis of structures which dynamical response is mainly governed by plastic deformations, able to provide designers with sufficiently accurate results. The method to be presented...... is based on the Theory of Plasticity. Firstly, the formulation and the computational procedure to perform time-history analysis of a rigid-plastic single degree of freedom (SDOF) system are presented. The necessary conditions for the method to incorporate pinching as well as strength degradation...

  11. Theory of color symmetry for periodic and quasiperiodic crystals

    International Nuclear Information System (INIS)

    Lifshitz, R.

    1997-01-01

    The author presents a theory of color symmetry applicable to the description and classification of periodic as well as quasiperiodic colored crystals. This theory is an extension to multicomponent fields of the Fourier-space approach of Rokhsar, Wright, and Mermin. It is based on the notion of indistinguishability and a generalization of the traditional concepts of color point group and color space group. The theory is applied toward (I) the classification of all black and white space-group types on standard axial quasicrystals in two and three dimensions; (II) the classification of all black and white space-group types in the icosahedral system; (III) the determination of the possible numbers of colors in a standard two-dimensional N-fold symmetric color field whose components are all indistinguishable; and (IV) the classification of two-dimensional decagonal and pentagonal n-color space-group types, explicitly listed for n≤25. copyright 1997 The American Physical Society

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

    Science.gov (United States)

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

    2018-03-01

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

  13. Some topics in continuum theory of liquid crystals

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Claire

    2000-07-01

    Since advancements by Ericksen and Leslie in the 1960's, interest in the continuum theory for liquid crystals has escalated. In this thesis, we present the well established continuum theory for nematics, and apply it to the simple Tsvetkov experiment. This analysis is further extended by studying a similar geometric setup which allows additional degrees of freedom. Steady state solutions are studied, and stable/unstable solutions discussed. The bulk of this thesis however, is concerned with the smectic continuum theory. The theory presented allows variable layer spacing, and hence goes beyond the scope of that proposed by Leslie, Stewart and Nakagawa in 1991. With this theory, we initially study a sample of SmA liquid crystal in the bookshelf geometry between two parallel plates, and subject to a strongly anchored pretilt at the boundaries. Weakly anchored solutions are also briefly discussed at the end of this chapter. This work is extended by considering the same problem with a SmC sample, and the distinct differences between the SmA and SmC solutions are highlighted. Symmetric chevron solutions of C1 and C2 type are discussed fully, and energy considerations are made to find the physically realistic configurations. Again, the last part of this chapter is dedicated to solutions subject to weak anchoring. Finally, we take a brief look at Freedericksz transitions when a magnetic field is applied across a cell containing a SmA sample in the bookshelf geometry. The Freedericksz thresholds for two possible deformations are obtained by linearising the appropriate equation, and solving the resulting eigenvalue problem. Numerical calculations finally show where the transitions occur, and confirm the accuracy of the threshold values obtained analytically. (author)

  14. Some topics in continuum theory of liquid crystals

    International Nuclear Information System (INIS)

    Anderson, Claire

    2000-01-01

    Since advancements by Ericksen and Leslie in the 1960's, interest in the continuum theory for liquid crystals has escalated. In this thesis, we present the well established continuum theory for nematics, and apply it to the simple Tsvetkov experiment. This analysis is further extended by studying a similar geometric setup which allows additional degrees of freedom. Steady state solutions are studied, and stable/unstable solutions discussed. The bulk of this thesis however, is concerned with the smectic continuum theory. The theory presented allows variable layer spacing, and hence goes beyond the scope of that proposed by Leslie, Stewart and Nakagawa in 1991. With this theory, we initially study a sample of SmA liquid crystal in the bookshelf geometry between two parallel plates, and subject to a strongly anchored pretilt at the boundaries. Weakly anchored solutions are also briefly discussed at the end of this chapter. This work is extended by considering the same problem with a SmC sample, and the distinct differences between the SmA and SmC solutions are highlighted. Symmetric chevron solutions of C1 and C2 type are discussed fully, and energy considerations are made to find the physically realistic configurations. Again, the last part of this chapter is dedicated to solutions subject to weak anchoring. Finally, we take a brief look at Freedericksz transitions when a magnetic field is applied across a cell containing a SmA sample in the bookshelf geometry. The Freedericksz thresholds for two possible deformations are obtained by linearising the appropriate equation, and solving the resulting eigenvalue problem. Numerical calculations finally show where the transitions occur, and confirm the accuracy of the threshold values obtained analytically. (author)

  15. Theory of Self-pulsing in Photonic Crystal Fano Lasers

    DEFF Research Database (Denmark)

    Rasmussen, Thorsten Svend; Yu, Yi; Mørk, Jesper

    2017-01-01

    -dispersive Fano mirror, the laser frequency and the threshold gain. The model is based upon a combination of conventional laser rate equations and coupled-mode theory. The dynamical model is used to demonstrate how the laser has two regimes of operation, continuous-wave output and self-pulsing, and these regimes......Laser self-pulsing was a phenomenon exclusive to macroscopic lasers until recently, where self-starting laser pulsation in a microscopic photonic crystal Fano laser was reported. In this paper a theoretical model is developed to describe the Fano laser, including descriptions of the highly...

  16. Solid-state {sup 2}H NMR investigations in guest-host systems and plastic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Garibay, J.A.V.

    2004-07-01

    Variable temperature {sup 2}H NMR investigations have been carried out to study the molecular behavior of perdeuterated benzene and pyridine in the inclusion compound with tris-(1,2-dioxyphenyl)-cyclotriphosphazene. Here, a comprehensive variable temperature {sup 2}H NMR study is presented comprising line shape studies and relaxation experiments. The experimental data clearly indicate the presence of highly mobile guest species. Sample cooling gives rise to characteristic line shape effects that can be attributed to a slow-down of the rotational motion. Additional {sup 2}H NMR measurements were performed on the plastic crystal 1,4-diazabicyclo[2,2,2]octane where highly mobile species were observed. A quantitative analysis of the experimental data is achieved by appropriate computer simulations taking into account various molecular motions for each studied system. The analysis of these theoretical data give rise to the kinetic parameters that are in the order of related systems. (orig.)

  17. Crystal Plasticity Finite Element Analysis of Loading-Unloading Behaviour in Magnesium Alloy Sheet

    International Nuclear Information System (INIS)

    Hama, Takayuki; Fujimoto, Hitoshi; Takuda, Hirohiko

    2010-01-01

    Magnesium alloy sheets exhibit strong inelastic response during unloading. In this study crystal plasticity finite element analysis of loading-unloading behaviour during uniaxial tension in a rolled magnesium alloy sheet was carried out, and the mechanism of this inelastic response was examined in detail in terms of macroscopic and mesoscopic deformations. The unloading behaviour obtained by the simulation was in good agreement with the experiment in terms of variation with stress of instantaneous tangent modulus during unloading. Variations of activities of each family of slip systems during the deformation showed that the activation of basal slip systems is the largest during unloading, and the slip direction during unloading is opposite from during loading. These results indicated that one of the factors of the inelastic behaviour during unloading is the fact that the basal slip systems are easily activated during unloading because of their low strengths.

  18. Dwell fatigue in two Ti alloys: An integrated crystal plasticity and discrete dislocation study

    Science.gov (United States)

    Zheng, Zebang; Balint, Daniel S.; Dunne, Fionn P. E.

    2016-11-01

    It is a well known and important problem in the aircraft engine industry that alloy Ti-6242 shows a significant reduction in fatigue life, termed dwell debit, if a stress dwell is included in the fatigue cycle, whereas Ti-6246 does not; the mechanistic explanation for the differing dwell debit of these alloys has remained elusive for decades. In this work, crystal plasticity modelling has been utilised to extract the thermal activation energies for pinned dislocation escape for both Ti alloys based on independent experimental data. This then allows the markedly different cold creep responses of the two alloys to be captured accurately and demonstrates why the observed near-identical rate sensitivity under non-dwell loading is entirely consistent with the dwell behaviour. The activation energies determined are then utilised within a recently developed thermally-activated discrete dislocation plasticity model to predict the strain rate sensitivities of the two alloys associated with nano-indentation into basal and prism planes. It is shown that Ti-6242 experiences a strong crystallographic orientation-dependent rate sensitivity while Ti-6246 does not which is shown to agree with recently published independent measurements; the dependence of rate sensitivity on indentation slip plane is also well captured. The thermally-activated discrete dislocation plasticity model shows that the incorporation of a stress dwell in fatigue loading leads to remarkable stress redistribution from soft to hard grains in the classical cold dwell fatigue rogue grain combination in alloy Ti-6242, but that no such load shedding occurs in alloy Ti-6246. The key property controlling the behaviour is the time constant of the thermal activation process relative to that of the loading. This work provides the first mechanistic basis to explain why alloy Ti-6242 shows a dwell debit but Ti-6246 does not.

  19. A numerical basis for strain-gradient plasticity theory: Rate-independent and rate-dependent formulations

    DEFF Research Database (Denmark)

    Nielsen, Kim Lau; Niordson, Christian Frithiof

    2014-01-01

    of a single plastic zone is analyzed to illustrate the agreement with earlier published results, whereafter examples of (ii) multiple plastic zone interaction, and (iii) elastic–plastic loading/unloading are presented. Here, the simple shear problem of an infinite slab constrained between rigid plates......A numerical model formulation of the higher order flow theory (rate-independent) by Fleck and Willis [2009. A mathematical basis for strain-gradient plasticity theory – part II: tensorial plastic multiplier. Journal of the Mechanics and Physics of Solids 57, 1045-1057.], that allows for elastic–plastic...... loading/unloading and the interaction of multiple plastic zones, is proposed. The predicted model response is compared to the corresponding rate-dependent version of visco-plastic origin, and coinciding results are obtained in the limit of small strain-rate sensitivity. First, (i) the evolution...

  20. Mode I crack analysis in single crystals with anisotropic discrete dislocation plasticity : I. Formulation and crack growth

    NARCIS (Netherlands)

    Shishvan, Siamak Soleymani; Van der Giessen, Erik

    Analyses of monotonic loading of a plane-strain mode I crack in an fcc single crystal under small-scale yielding are carried out using discrete dislocation plasticity (DDP) incorporating anisotropic elasticity. Two crystallographically symmetric crack orientations are considered where plane-strain

  1. Toward a microscopic theory of detonations in energetic crystals

    International Nuclear Information System (INIS)

    Peyrard, M.; Odiot, S.

    1991-01-01

    Investigations of microscopic structure of detonation waves are useful for extending our basic understanding of the solid state. In a detonation wave, a crystal cell can be compressed to one-half of its equilibrium size. As a result, detonations probe regions of the atom-atom interaction potential curves that can hardly be investigated by any other means. In this paper the authors describe the first investigations of energetic materials after discussing briefly the molecular dynamics techniques themselves and presenting their application to shock waves in solids. We then focus on two particular topics in which molecular dynamics has brought new insights to the propagation of a detonation wave in a crystal, the role of the crystal structure, and the effects of the different steps in the chemistry. Section V presents a new approach that combines a model for the chemistry with standard molecular dynamics techniques, an approach that extends the domain of investigation of the numerical simulations and provides a step toward a microscopic theory of the propagation of a detonation wave. Section VI discusses the results and the future of these approaches

  2. Group psychotherapy and neuro-plasticity: an attachment theory perspective.

    Science.gov (United States)

    Flores, Philip J

    2010-10-01

    This article selectively highlights relevant areas of neuroscience research which have direct application for attachment theory and group psychotherapy. Emerging evidence from the neurosciences is revealing that the developing brain of the infant, sculpted by the earliest attachment relationships, continues to be malleable in adulthood and can be profoundly influenced by ongoing relationships throughout one's lifespan. Advances in the neurosciences are also supporting the idea that strong attachment bonds and external interpersonal interactions that arise within the context of these attachments are registered as a person's neurophysiology and neurobiology. Attachment theory in particular provides a common language and conceptual framework from which the contributions from the neurosciences can be made applicable to group psychotherapy.

  3. Stochastic Finite Element Analysis of Non-Linear Structures Modelled by Plasticity Theory

    DEFF Research Database (Denmark)

    Frier, Christian; Sørensen, John Dalsgaard

    2003-01-01

    A Finite Element Reliability Method (FERM) is introduced to perform reliability analyses on two-dimensional structures in plane stress, modeled by non-linear plasticity theory. FERM is a coupling between the First Order Reliability Method (FORM) and the Finite Element Method (FEM). FERM can be us...

  4. Plastic deformation of single crystals of WSi2 with the C11b structure

    International Nuclear Information System (INIS)

    Ito, K.; Yano, T.; Nakamoto, T.; Inui, H.; Yamaguchi, M.

    1999-01-01

    The deformation behavior of single crystals of WSi 2 has been investigated as a function of crystal orientation in the temperature range from room temperature to 1500 C in compression. Single crystals of WSi 2 can be deformed only at high temperatures above 1100 C, in contrast to MoSi 2 in which plastic flow is possible even at room temperature. Four slip systems, {110} left-angle 111 right-angle, {011} left-angle 100 right-angle, {023} left-angle 100 right-angle and (001)left-angle 100 right-angle, are identified. While the former three slip systems are operative also in MoSi 2 , the (001)left-angle 100 right-angle slip is only operative in WSi 2 . The (001)left-angle 100 right-angle slip in WSi 2 is the alternative to {013} left-angle 331 right-angle slip in MoSi 2 since they are operative in the same orientation range. Slip on {110} left-angle 331 right-angle is hardly observed in WSi 2 . The values of critical resolved shear stress (CRSS) for the commonly observed slip systems are much higher in WSi 2 than in MoSi 2 with the largest difference for {110} left-angle 111 right-angle slip. The higher CRSS values in WSi 2 are not only due to the intrinsic difference in the deformation behavior but also due to the existence of numerous grown-in stacking faults on (001)

  5. Predator-induced phenotypic plasticity within- and across-generations: a challenge for theory?

    Science.gov (United States)

    Walsh, Matthew R; Cooley, Frank; Biles, Kelsey; Munch, Stephan B

    2015-01-07

    Much work has shown that the environment can induce non-genetic changes in phenotype that span multiple generations. Theory predicts that predictable environmental variation selects for both increased within- and across-generation responses. Yet, to the best of our knowledge, there are no empirical tests of this prediction. We explored the relationship between within- versus across-generation plasticity by evaluating the influence of predator cues on the life-history traits of Daphnia ambigua. We measured the duration of predator-induced transgenerational effects, determined when transgenerational responses are induced, and quantified the cues that activate transgenerational plasticity. We show that predator exposure during embryonic development causes earlier maturation and increased reproductive output. Such effects are detectable two generations removed from predator exposure and are similar in magnitude in response to exposure to cues emitted by injured conspecifics. Moreover, all experimental contexts and traits yielded a negative correlation between within- versus across-generation responses. That is, responses to predator cues within- and across-generations were opposite in sign and magnitude. Although many models address transgenerational plasticity, none of them explain this apparent negative relationship between within- and across-generation plasticities. Our results highlight the need to refine the theory of transgenerational plasticity. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

  6. Simplified Theory of Plastic Zones for cyclic loading and multilinear hardening

    International Nuclear Information System (INIS)

    Hübel, Hartwig

    2015-01-01

    The Simplified Theory of Plastic Zones (STPZ) is a direct method based on Zarka's method, primarily developed to estimate post-shakedown quantities of structures under cyclic loading, avoiding incremental analyses through a load histogram. In a different paper the STPZ has previously been shown to provide excellent estimates of the elastic–plastic strain ranges in the state of plastic shakedown as required for fatigue analyses. In the present paper, it is described how the STPZ can be used to predict the strains accumulated through a number of loading cycles due to a ratcheting mechanism, until either elastic or plastic shakedown is achieved, so that strain limits can be satisfied. Thus, a consistent means of estimating both, strain ranges and accumulated strains is provided for structural integrity assessment as required by pressure vessel codes. The computational costs involved typically consist of few linear elastic analyses and some local calculations. Multilinear kinematic hardening and temperature dependent yield stresses are accounted for. The quality of the results and the computational burden involved are demonstrated through four examples. - Highlights: • A method is provided to estimate accumulated elastic–plastic strains. • A consistent method is provided to estimate elastic–plastic strain ranges. • Effect of multilinear kinematic hardening is captured. • Temperature dependent material properties are accounted for. • Few linear elastic analyses required

  7. Classical nucleation theory in the phase-field crystal model.

    Science.gov (United States)

    Jreidini, Paul; Kocher, Gabriel; Provatas, Nikolas

    2018-04-01

    A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for traditional numerical techniques: commonly used phase-field methods' resolution does not extend to the atomic scales at which nucleation takes places, while atomistic methods such as molecular dynamics are incapable of scaling to the mesoscale regime where late-stage growth and structure formation takes place following earlier nucleation. Consequently, it is of interest to examine nucleation in the more recently proposed phase-field crystal (PFC) model, which attempts to bridge the atomic and mesoscale regimes in microstructure simulations. In this work, we numerically calculate homogeneous liquid-to-solid nucleation rates and incubation times in the simplest version of the PFC model, for various parameter choices. We show that the model naturally exhibits qualitative agreement with the predictions of classical nucleation theory (CNT) despite a lack of some explicit atomistic features presumed in CNT. We also examine the early appearance of lattice structure in nucleating grains, finding disagreement with some basic assumptions of CNT. We then argue that a quantitatively correct nucleation theory for the PFC model would require extending CNT to a multivariable theory.

  8. Classical nucleation theory in the phase-field crystal model

    Science.gov (United States)

    Jreidini, Paul; Kocher, Gabriel; Provatas, Nikolas

    2018-04-01

    A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for traditional numerical techniques: commonly used phase-field methods' resolution does not extend to the atomic scales at which nucleation takes places, while atomistic methods such as molecular dynamics are incapable of scaling to the mesoscale regime where late-stage growth and structure formation takes place following earlier nucleation. Consequently, it is of interest to examine nucleation in the more recently proposed phase-field crystal (PFC) model, which attempts to bridge the atomic and mesoscale regimes in microstructure simulations. In this work, we numerically calculate homogeneous liquid-to-solid nucleation rates and incubation times in the simplest version of the PFC model, for various parameter choices. We show that the model naturally exhibits qualitative agreement with the predictions of classical nucleation theory (CNT) despite a lack of some explicit atomistic features presumed in CNT. We also examine the early appearance of lattice structure in nucleating grains, finding disagreement with some basic assumptions of CNT. We then argue that a quantitatively correct nucleation theory for the PFC model would require extending CNT to a multivariable theory.

  9. Variational methods for problems from plasticity theory and for generalized Newtonian fluids

    CERN Document Server

    Fuchs, Martin

    2000-01-01

    Variational methods are applied to prove the existence of weak solutions for boundary value problems from the deformation theory of plasticity as well as for the slow, steady state flow of generalized Newtonian fluids including the Bingham and Prandtl-Eyring model. For perfect plasticity the role of the stress tensor is emphasized by studying the dual variational problem in appropriate function spaces. The main results describe the analytic properties of weak solutions, e.g. differentiability of velocity fields and continuity of stresses. The monograph addresses researchers and graduate students interested in applications of variational and PDE methods in the mechanics of solids and fluids.

  10. Some recent developments in the endochronic theory of plasticity - The concept of internal barriers

    International Nuclear Information System (INIS)

    Valanis, K.C.

    1977-01-01

    In 1971 we proposed the endochronic theory of plasticity. We subsequently demonstrated that the theory can predict complex aspects of plastic material response without recourse to the existence of a yield surface. We further showed that the rate independent form of the endochronic theory of nonelastic behavior does not rely for its development on precepts of plastic strain and constitutive constraints such as the normality of plastic strain relative to the yield surface, but is based on the thermodynamic theory of internal variables. This we regarded as a step forward because of the extensive experimental difficulties associated with the determination of the geometric configuration of the yield surface, and the evolution of such a configuration with the history of stress. For an extensive discussion of these difficulties the reader is referred to previous references. It will be shown in this paper that yield can be encompassed by the endochronic theory, in a fashion which is more akin, yet basically and fundamentally different, to Mroz's concept of multiple yield surfaces, whose mode of motion must be specified. Moreover, a single yield event is replaced by a sequence of yield events, where such a sequence may be made continuous, in a limiting sense, if so desired. In this paper the analytical representation of successive yielding events is accomplished by the introduction of the concept of INTERNAL BARRIERS. These ensure that an internal variable qsub(r) will not become activated until a barrier of magnitude u has been overcome. The resulting theory is shown to describe with remarkable accuracy loading, unloading and cross behavior of common metals

  11. Recovery of amplitude dependent internal friction in plastically deformed LiF single crystals

    International Nuclear Information System (INIS)

    Koshimizu, S.

    1977-01-01

    The internal friction due to is studied interactions between point defects and dislocations produced in pure LiF single crystais by plastic deformation. The recovery of amplitude dependent damping is investigated in these crystais in the low frequency range. The logarithmic decrement is measured as a function of strain amplitude at several different temperatures in the range 8C - 35C in order to observe thermal breakaway. The results were interpred according to the theory developed by Granato and Lucke. Systematic measurements are also been carried out to determine the logarithmic decrement as a function of time at different temperatures, after driving the specimens at high strains amplitudes, yelding the following results: I) there is a recovery of the amplitude dependent damping upon removal of the high strain excitations, and II) the Kinetic of the recovery follows initially a t sup(2/3) ageing law, changing to tsup(1/3) afterwards [pt

  12. A Unified Theory of Melting, Crystallization and Glass Formation

    DEFF Research Database (Denmark)

    Cotterill, R. M. J.; Jensen, F. J.; Damgaard Kristensen, W.

    1975-01-01

    In recent years, dislocations have been involved in theories of melting, in models of the liquid state, and in calculations of the viscosity of glasses. Particularly noteworthy are the Mott-Gurney model of a liquid as a polycrystal with a grain size (i. e. a dislocation network size) of near......-atomic dimensions, and the demonstration by Kotze and Kuhlmann-Wilsdorf that the solid-liquid interfacial energy is proportional to the grain boundary energy for a number of elements. These developments suggest the possibility of a relatively simple picture of crystallization and glass formation. In the liquid...... state dislocations, at the saturation density, are in constant motion and the microscopic grain boundary structure that they form is constantly changing due to dislocation-dislocation interaction. As the liquid is cooled below the melting point the free energy favors the crystalline form and grains...

  13. Effect of Nb on plasticity and oxidation behavior of TiA1Nb intermetallic compound by density functional theory

    Institute of Scientific and Technical Information of China (English)

    LI Yan-feng; XU Hui; SONG Zhao-quan; MA Song-shan

    2010-01-01

    Based on the pseudo potential plane-wave method of density functional theory(DFT),Ti1-xNbxA1(x=0,0.062 5,0.083 3,0.125,0.250)crystals' geometry structure,elastic constants,electronic structure and Mulliken populations were calculated,and the effects of doping on the geometric structure,electronic structure and bond strength were systematically analyzed.The results show that the influence of Nb on the geometric structure is little in terms of the plasticity,and with the increase of Nb content,the covalent bond strength remarkably reduces,and Ti-A1,Nb-M(M=Ti,A1)and other hybrid bonds enhance; meanwhile,the peak district increases and the pseudo-energy gap first decreases and then increases,the overall band structure narrows,the covalent bond and direction of bonds reduce.The population analysis also shows that the results are consistent with the electronic structure analysis.The density of states of TiAlNb shows that Nb doping can enhance the activity of Al and benefit the form of Al2O3 film.All the calculations reveal that the room temperature plasticity and the antioxidation properties of the compounds can be improved with the Nb content of 8.33%-12.5%(mole fraction).

  14. Plastic deformation of submicron-sized crystals studied by in-situ Kikuchi diffraction and dislocation imaging

    DEFF Research Database (Denmark)

    Zhang, Xiaodan; Godfrey, Andrew; Winther, Grethe

    2012-01-01

    The plastic deformation of submicron-size copper single crystals in the form of pillars has been characterized during in-situ compression in the transmission electron microscope up to strains of 28–33% using a state-of-the-art holder (PI-95 PicoIndenter). The dimensions of the crystals used were...... approx. 500×250×200 nm3 with the compression axis oriented 1.6° from [110]. Local crystallographic orientations have been determined with high accuracy using a Kikuchi diffraction method and glide of dislocations over a pillar has also been observed directly by dark field imaging. The variation...

  15. Predator-induced phenotypic plasticity within- and across-generations: a challenge for theory?

    OpenAIRE

    Walsh, Matthew R.; Cooley, Frank; Biles, Kelsey; Munch, Stephan B.

    2015-01-01

    Much work has shown that the environment can induce non-genetic changes in phenotype that span multiple generations. Theory predicts that predictable environmental variation selects for both increased within- and across-generation responses. Yet, to the best of our knowledge, there are no empirical tests of this prediction. We explored the relationship between within- versus across-generation plasticity by evaluating the influence of predator cues on the life-history traits of Daphnia ambigua...

  16. The Scalar, Vector and Tensor Fields in Theory of Elasticity and Plasticity

    Directory of Open Access Journals (Sweden)

    František FOJTÍK

    2014-06-01

    Full Text Available This article is devoted to an analysis of scalar, vector and tensor fields, which occur in the loaded and deformed bodies. The aim of this article is to clarify and simplify the creation of an understandable idea of some elementary concepts and quantities in field theories, such as, for example equiscalar levels, scalar field gradient, Hamilton operator, divergence, rotation and gradient of vector or tensor and others. Applications of those mathematical terms are shown in simple elasticity and plasticity tasks. We hope that content of our article might help technicians to make their studies of necessary mathematical chapters of vector and tensor analysis and field theories easier.

  17. What is an ‘ideally imperfect’ crystal? Is kinematical theory appropriate?

    Energy Technology Data Exchange (ETDEWEB)

    Fewster, Paul F., E-mail: paul.fewster@panalytical.com [Sussex Innovation Centre, Science Park Square, Brighton, East Sussex BN1 9SB (United Kingdom)

    2016-01-01

    The diffraction from imperfect crystals and the applicability of kinematical theory are described. Most materials are crystalline because atoms and molecules tend to form ordered arrangements, and since the interatomic distances are comparable with the wavelength of X-rays, their interaction creates diffraction patterns. The intensity in these patterns changes with crystal quality. Perfect crystals, e.g. semiconductors, fit well to dynamical theory, whereas crystals that reveal the stereochemistry of complex biological molecules, the structure of organic and inorganic molecules and powders are required to be fragmented (termed ‘ideally imperfect’) to justify the use of the simpler kinematical theory. New experimental results of perfect and imperfect crystals are interpreted with a fundamental description of diffraction, which does not need fragmented crystals but just ubiquitous defects. The distribution of the intensity is modified and can influence the interpretation of the patterns.

  18. Plastic deformation of crystals: analytical and computer simulation studies of dislocation glide

    International Nuclear Information System (INIS)

    Altintas, S.

    1978-05-01

    The plastic deformation of crystals is usually accomplished through the motion of dislocations. The glide of a dislocation is impelled by the applied stress and opposed by microstructural defects such as point defects, voids, precipitates and other dislocations. The planar glide of a dislocation through randomly distributed obstacles is considered. The objective of the present research work is to calculate the critical resolved shear stress (CRSS) for athermal glide and the velocity of the dislocation at finite temperature as a function of the applied stress and the nature and strength of the obstacles. Dislocation glide through mixtures of obstacles has been studied analytically and by computer simulation. Arrays containing two kinds of obstacles as well as square distribution of obstacle strengths are considered. The critical resolved shear stress for an array containing obstacles with a given distribution of strengths is calculated using the sum of the quadratic mean of the stresses for the individual obstacles and is found to be in good agreement with the computer simulation data. Computer simulation of dislocation glide through randomly distributed obstacles containing up to 10 6 obstacles show that the CRSS decreases as the size of the array increases and approaches a limiting value. Histograms of forces and of segment lengths are obtained and compared with theoretical predictions. Effects of array shape and boundary conditions on the dislocation glide are also studied. Analytical and computer simulation results are compared with experimental results obtained on precipitation-, irradiation-, forest-, and impurity cluster-hardening systems and are found to be in good agreement

  19. Plastic deformation of crystals: analytical and computer simulation studies of dislocation glide

    Energy Technology Data Exchange (ETDEWEB)

    Altintas, S.

    1978-05-01

    The plastic deformation of crystals is usually accomplished through the motion of dislocations. The glide of a dislocation is impelled by the applied stress and opposed by microstructural defects such as point defects, voids, precipitates and other dislocations. The planar glide of a dislocation through randomly distributed obstacles is considered. The objective of the present research work is to calculate the critical resolved shear stress (CRSS) for athermal glide and the velocity of the dislocation at finite temperature as a function of the applied stress and the nature and strength of the obstacles. Dislocation glide through mixtures of obstacles has been studied analytically and by computer simulation. Arrays containing two kinds of obstacles as well as square distribution of obstacle strengths are considered. The critical resolved shear stress for an array containing obstacles with a given distribution of strengths is calculated using the sum of the quadratic mean of the stresses for the individual obstacles and is found to be in good agreement with the computer simulation data. Computer simulation of dislocation glide through randomly distributed obstacles containing up to 10/sup 6/ obstacles show that the CRSS decreases as the size of the array increases and approaches a limiting value. Histograms of forces and of segment lengths are obtained and compared with theoretical predictions. Effects of array shape and boundary conditions on the dislocation glide are also studied. Analytical and computer simulation results are compared with experimental results obtained on precipitation-, irradiation-, forest-, and impurity cluster-hardening systems and are found to be in good agreement.

  20. Biaxial nematic liquid crystals theory, simulation and experiment

    CERN Document Server

    Luckhurst, Geoffrey R

    2015-01-01

    Liquid Crystals are a state of matter that have properties between those of conventional liquid and those of a solid crystal. Thermotropic liquid crystals react to changes in temperature or, in some cases, pressure. The reaction of lyotropic liquid crystals, which are used in the manufacture of soaps and detergents, depends on the type of solvent they are mixed with. Since the accidental discovery of the chiral nematic (ordered) phase in 1888 many liquid crystal phases have been found, sometimes by chance and sometimes by design. The existence of one such phase was predicted by Freiser in 197

  1. 1,2,4-Triazolium perfluorobutanesulfonate as an archetypal pure protic organic ionic plastic crystal electrolyte for all-solid-state fuel cells

    DEFF Research Database (Denmark)

    Luo, Jiangshui; Jensen, Annemette Hindhede; Brooks, Neil R.

    2015-01-01

    1,2,4-Triazolium perfluorobutanesulfonate (1), a novel, pure protic organic ionic plastic crystal (POIPC) with a wide plastic crystalline phase, has been explored as a proof-of-principle anhydrous proton conductor for all-solid-state high temperature hydrogen/air fuel cells. Its physicochemical p...

  2. Synaptic plasticity in the hippocampal area CA1-subiculum projection: implications for theories of memory.

    Science.gov (United States)

    O'Mara, S M; Commins, S; Anderson, M

    2000-01-01

    This paper reviews investigations of synaptic plasticity in the major, and underexplored, pathway from hippocampal area CA1 to the subiculum. This brain area is the major synaptic relay for the majority of hippocampal area CA1 neurons, making the subiculum the last relay of the hippocampal formation prior to the cortex. The subiculum thus has a very major role in mediating hippocampal-cortical interactions. We demonstrate that the projection from hippocampal area CA1 to the subiculum sustains plasticity on a number of levels. We show that this pathway is capable of undergoing both long-term potentiation (LTP) and paired-pulse facilitation (PPF, a short-term plastic effect). Although we failed to induce long-term depression (LTD) of this pathway with low-frequency stimulation (LFS) and two-pulse stimulation (TPS), both protocols can induce a "late-developing" potentiation of synaptic transmission. We further demonstrate that baseline synaptic transmission can be dissociated from paired-pulse stimulation of the same pathway; we also show that it is possible, using appropriate protocols, to change PPF to paired-pulse depression, thus revealing subtle and previously undescribed mechanisms which regulate short-term synaptic plasticity. Finally, we successfully recorded from individual subicular units in the freely-moving animal, and provide a description of the characteristics of such neurons in a pellet-chasing task. We discuss the implications of these findings in relation to theories of the biological consolidation of memory.

  3. Assessment the Plasticity of Cortical Brain Theory through Visual Memory in Deaf and Normal Students

    Directory of Open Access Journals (Sweden)

    Ali Ghanaee-Chamanabad

    2012-10-01

    Full Text Available Background: The main aim of this research was to assess the differences of visual memory in deaf and normal students according to plasticity of cortical brain.Materials and Methods: This is an ex-post factor research. Benton visual test was performed by two different ways on 46 students of primary school. (22 deaf and 24 normal students. The t-student was used to analysis the data. Results: The visual memory in deaf students was significantly higher than the similar normal students (not deaf.While the action of visual memory in deaf girls was risen in comparison to normal girls in both ways, the deaf boys presented the better action in just one way of the two performances of Benton visual memory test.Conclusion: The action of plasticity of brain shows that the brain of an adult is dynamic and there are some changes in it. This brain plasticity has not limited to sensory somatic systems. Therefore according to plasticity of cortical brain theory, the deaf students due to the defect of hearing have increased the visual the visual inputs which developed the procedural visual memory.

  4. Phase-field modelling of ductile fracture: a variational gradient-extended plasticity-damage theory and its micromorphic regularization.

    Science.gov (United States)

    Miehe, C; Teichtmeister, S; Aldakheel, F

    2016-04-28

    This work outlines a novel variational-based theory for the phase-field modelling of ductile fracture in elastic-plastic solids undergoing large strains. The phase-field approach regularizes sharp crack surfaces within a pure continuum setting by a specific gradient damage modelling. It is linked to a formulation of gradient plasticity at finite strains. The framework includes two independent length scales which regularize both the plastic response as well as the crack discontinuities. This ensures that the damage zones of ductile fracture are inside of plastic zones, and guarantees on the computational side a mesh objectivity in post-critical ranges. © 2016 The Author(s).

  5. Morphology Dependent Flow Stress in Nickel-Based Superalloys in the Multi-Scale Crystal Plasticity Framework

    Directory of Open Access Journals (Sweden)

    Shahriyar Keshavarz

    2017-11-01

    Full Text Available This paper develops a framework to obtain the flow stress of nickel-based superalloys as a function of γ-γ’ morphology. The yield strength is a major factor in the design of these alloys. This work provides additional effects of γ’ morphology in the design scope that has been adopted for the model developed by authors. In general, the two-phase γ-γ’ morphology in nickel-based superalloys can be divided into three variables including γ’ shape, γ’ volume fraction and γ’ size in the sub-grain microstructure. In order to obtain the flow stress, non-Schmid crystal plasticity constitutive models at two length scales are employed and bridged through a homogenized multi-scale framework. The multi-scale framework includes two sub-grain and homogenized grain scales. For the sub-grain scale, a size-dependent, dislocation-density-based finite element model (FEM of the representative volume element (RVE with explicit depiction of the γ-γ’ morphology is developed as a building block for the homogenization. For the next scale, an activation-energy-based crystal plasticity model is developed for the homogenized single crystal of Ni-based superalloys. The constitutive models address the thermo-mechanical behavior of nickel-based superalloys for a large temperature range and include orientation dependencies and tension-compression asymmetry. This homogenized model is used to obtain the morphology dependence on the flow stress in nickel-based superalloys and can significantly expedite crystal plasticity FE simulations in polycrystalline microstructures, as well as higher scale FE models in order to cast and design superalloys.

  6. Mixture theory for a thermoelasto-plastic porous solid considering fluid flow and internal mass exchange

    DEFF Research Database (Denmark)

    Ristinmaa, M.; Ottosen, N.S.; Johannesson, Björn

    2011-01-01

    A thermoelastic-plastic body consisting of two phases, a solid and a fluid, each comprising two constituents is considered where one constituent in one phase is allowed to exchange mass with another constituent (of the same substance) in the other phase. A large strain setting is adopted and the ......A thermoelastic-plastic body consisting of two phases, a solid and a fluid, each comprising two constituents is considered where one constituent in one phase is allowed to exchange mass with another constituent (of the same substance) in the other phase. A large strain setting is adopted......, and in particular, a general evolution law for the rate of deformation tensor related to mass exchange is proposed and this leads to general absorption and desorption evolution laws for mass exchange between two constituents (of the same substance), one belonging to the solid phase and the other to the fluid phase....... Equilibrium curves for absorption and desorption also emerge from the theory....

  7. Neuromodulated Spike-Timing-Dependent Plasticity and Theory of Three-Factor Learning Rules

    Directory of Open Access Journals (Sweden)

    Wulfram eGerstner

    2016-01-01

    Full Text Available Classical Hebbian learning puts the emphasis on joint pre- and postsynaptic activity, but neglects the potential role of neuromodulators. Since neuromodulators convey information about novelty or reward, the influence of neuromodulatorson synaptic plasticity is useful not just for action learning in classical conditioning, but also to decide 'when' to create new memories in response to a flow of sensory stimuli.In this review, we focus on timing requirements for pre- and postsynaptic activity in conjunction with one or several phasic neuromodulatory signals. While the emphasis of the text is on conceptual models and mathematical theories, we also discusssome experimental evidence for neuromodulation of Spike-Timing-Dependent Plasticity.We highlight the importance of synaptic mechanisms in bridging the temporal gap between sensory stimulation and neuromodulatory signals, and develop a framework for a class of neo-Hebbian three-factor learning rules that depend on presynaptic activity, postsynaptic variables as well as the influence of neuromodulators.

  8. Comparison of experiment and theory for elastic-plastic plane strain crack growth

    International Nuclear Information System (INIS)

    Hermann, L.; Rice, J.R.

    1980-02-01

    Recent theoretical results on elastic-plastic plane strain crack growth, and experimental results for crack growth in a 4140 steel in terms of the theoretical concepts are reviewed. The theory is based on a recent asymptotic analysis of crack surface opening and strain distributions at a quasi-statically advancing crack tip in an ideally-plastic solid. The analysis is incomplete in that some of the parameters which appear in it are known only approximately, especially at large scale yielding. Nevertheless, it suffices to derive a relation between the imposed loading and amount of crack growth, prior to general yielding, based on the assumption that a geometrically similar near-tip crack profile is maintained during growth. The resulting predictions for the variation of J with crack growth are found to fit well to the experimental results obtained on deeply cracked compact specimens

  9. crystal

    Science.gov (United States)

    Yu, Yi; Huang, Yisheng; Zhang, Lizhen; Lin, Zhoubin; Sun, Shijia; Wang, Guofu

    2014-07-01

    A Nd3+:Na2La4(WO4)7 crystal with dimensions of ϕ 17 × 30 mm3 was grown by the Czochralski method. The thermal expansion coefficients of Nd3+:Na2La4(WO4)7 crystal are 1.32 × 10-5 K-1 along c-axis and 1.23 × 10-5 K-1 along a-axis, respectively. The spectroscopic characteristics of Nd3+:Na2La4(WO4)7 crystal were investigated. The Judd-Ofelt theory was applied to calculate the spectral parameters. The absorption cross sections at 805 nm are 2.17 × 10-20 cm2 with a full width at half maximum (FWHM) of 15 nm for π-polarization, and 2.29 × 10-20 cm2 with a FWHM of 14 nm for σ-polarization. The emission cross sections are 3.19 × 10-20 cm2 for σ-polarization and 2.67 × 10-20 cm2 for π-polarization at 1,064 nm. The fluorescence quantum efficiency is 67 %. The quasi-cw laser of Nd3+:Na2La4(WO4)7 crystal was performed. The maximum output power is 80 mW. The slope efficiency is 7.12 %. The results suggest Nd3+:Na2La4(WO4)7 crystal as a promising laser crystal fit for laser diode pumping.

  10. Interactions between Depression and Facilitation within Neural Networks: Updating the Dual-Process Theory of Plasticity

    Science.gov (United States)

    Prescott, Steven A.

    1998-01-01

    Repetitive stimulation often results in habituation of the elicited response. However, if the stimulus is sufficiently strong, habituation may be preceded by transient sensitization or even replaced by enduring sensitization. In 1970, Groves and Thompson formulated the dual-process theory of plasticity to explain these characteristic behavioral changes on the basis of competition between decremental plasticity (depression) and incremental plasticity (facilitation) occurring within the neural network. Data from both vertebrate and invertebrate systems are reviewed and indicate that the effects of depression and facilitation are not exclusively additive but, rather, that those processes interact in a complex manner. Serial ordering of induction of learning, in which a depressing locus precedes the modulatory system responsible for inducing facilitation, causes the facilitation to wane. The parallel and/or serial expression of depression and waning facilitation within the stimulus–response pathway culminates in the behavioral changes that characterize dual-process learning. A mathematical model is presented to formally express and extend understanding of the interactions between depression and facilitation. PMID:10489261

  11. Attaining the rate-independent limit of a rate-dependent strain gradient plasticity theory

    DEFF Research Database (Denmark)

    El-Naaman, Salim Abdallah; Nielsen, Kim Lau; Niordson, Christian Frithiof

    2016-01-01

    The existence of characteristic strain rates in rate-dependent material models, corresponding to rate-independent model behavior, is studied within a back stress based rate-dependent higher order strain gradient crystal plasticity model. Such characteristic rates have recently been observed...... for steady-state processes, and the present study aims to demonstrate that the observations in fact unearth a more widespread phenomenon. In this work, two newly proposed back stress formulations are adopted to account for the strain gradient effects in the single slip simple shear case, and characteristic...... rates for a selected quantity are identified through numerical analysis. Evidently, the concept of a characteristic rate, within the rate-dependent material models, may help unlock an otherwise inaccessible parameter space....

  12. From Modeling of Plasticity in Single-Crystal Superalloys to High-Resolution X-rays Three-Crystal Diffractometer Peaks Simulation

    Science.gov (United States)

    Jacques, Alain

    2016-12-01

    The dislocation-based modeling of the high-temperature creep of two-phased single-crystal superalloys requires input data beyond strain vs time curves. This may be obtained by use of in situ experiments combining high-temperature creep tests with high-resolution synchrotron three-crystal diffractometry. Such tests give access to changes in phase volume fractions and to the average components of the stress tensor in each phase as well as the plastic strain of each phase. Further progress may be obtained by a new method making intensive use of the Fast Fourier Transform, and first modeling the behavior of a representative volume of material (stress fields, plastic strain, dislocation densities…), then simulating directly the corresponding diffraction peaks, taking into account the displacement field within the material, chemical variations, and beam coherence. Initial tests indicate that the simulated peak shapes are close to the experimental ones and are quite sensitive to the details of the microstructure and to dislocation densities at interfaces and within the soft γ phase.

  13. Modeling Shock Induced Plasticity in Copper Single Crystal: Numerical and Strain Localization Issues

    International Nuclear Information System (INIS)

    Shehadeh, M

    2011-01-01

    Multiscale dislocation dynamics plasticity (MDDP) simulations are carried out to address the following issues in modeling shock-induced plasticity: 1- the effect of finite element (FE) boundary conditions on shock wave characteristics and wave-dislocation interaction, 2- the effect of the evolution of the dislocation microstructure on lattice rotation and strain localization. While uniaxial strain is achieved with high accuracy using confined boundary condition, periodic boundary condition yields a disturbed wave profile due the edge effect. Including lattice rotation in the analysis leads to higher dislocation density and more localized plastic strain. (author)

  14. Performance study of the simplified theory of plastic zones and the Twice-Yield method for the fatigue check

    International Nuclear Information System (INIS)

    Hübel, Hartwig; Willuweit, Adrian; Rudolph, Jürgen; Ziegler, Rainer; Lang, Hermann; Rother, Klemens; Deller, Simon

    2014-01-01

    As elastic–plastic fatigue analyses are still time consuming the simplified elastic–plastic analysis (e.g. ASME Section III, NB 3228.5, the French RCC-M code, paragraphs B 3234.3, B 3234.5 and B3234.6 and the German KTA rule 3201.2, paragraph 7.8.4) is often applied. Besides linearly elastic analyses and factorial plasticity correction (K e factors) direct methods are an option. In fact, calculation effort and accuracy of results are growing in the following graded scheme: a) linearly elastic analysis along with K e correction, b) direct methods for the determination of stabilized elastic–plastic strain ranges and c) incremental elastic–plastic methods for the determination of stabilized elastic–plastic strain ranges. The paper concentrates on option b) by substantiating the practical applicability of the simplified theory of plastic zones STPZ (based on Zarka's method) and – for comparison – the established Twice-Yield method. The Twice-Yield method is explicitly addressed in ASME Code, Section VIII, Div. 2. Application relevant aspects are particularly addressed. Furthermore, the applicability of the STPZ for arbitrary load time histories in connection with an appropriate cycle counting method is discussed. Note, that the STPZ is applicable both for the determination of (fatigue relevant) elastic–plastic strain ranges and (ratcheting relevant) locally accumulated strains. This paper concentrates on the performance of the method in terms of the determination of elastic–plastic strain ranges and fatigue usage factors. The additional performance in terms of locally accumulated strains and ratcheting will be discussed in a future publication. - Highlights: • Simplified elastic–plastic fatigue analyses. • Simplified theory of plastic zones. • Thermal cyclic loading. • Twice-Yield method. • Practical application examples

  15. Plastic Flow of the Vortex Solid in Bi_2Sr_2CaCu_2O_8+δ Crystals

    Science.gov (United States)

    Keener, C. D.; Ammirata, S. M.; Trawick, M. L.; Hebboul, S. E.; Garland, J. C.

    1997-03-01

    We have recently presented evidence in electrical transport data for a first order vortex lattice melting transition in Bi_2Sr_2CaCu_2O_8+δ single crystals. Below the melting temperature T_m, current-induced motion of the vortex solid causes dissipation for sufficiently high currents. We have measured resistance vs. temperature curves in magnetic fields 50 Oe = 1 mA). Below Tm (≈ 80 K at 100 Oe), we find large temporal resistance fluctuations which are characteristic of vortex plastic flow. This vortex motion seems to be well described as ``intermittently flowing rivers" of vortices.(F. Nori, Science 271, 1373 (1996).)

  16. An X-ray wave theory for heavily distorted crystals. 1

    International Nuclear Information System (INIS)

    Ohkawa, T.; Hashimoto, H.

    1985-01-01

    An X-ray diffraction theory is developed of monochromatic waves having spherical wave front, which is applicable to an interpretation of divergent X-ray diffraction images of crystals containing arbitral types of strain field. The theory is divided into two parts. In part I, Takagi's theory is expanded by introducing amplitude and phase correction functions and a new improved representation for the X-ray diffraction theory is given. In part II dispersion surfaces in heavily distorted crystals are discussed, and in the discussion the resonance shift functions are introduced. These formulations can lead to a complete understanding of the extinction phenomena. (author)

  17. Dislocation-mediated strain hardening in tungsten: Thermo-mechanical plasticity theory and experimental validation

    Science.gov (United States)

    Terentyev, Dmitry; Xiao, Xiazi; Dubinko, A.; Bakaeva, A.; Duan, Huiling

    2015-12-01

    A self-consistent thermo-mechanical model to study the strain-hardening behavior of polycrystalline tungsten was developed and validated by a dedicated experimental route. Dislocation-dislocation multiplication and storage, as well dislocation-grain boundary (GB) pinning were the major mechanisms underlying the evolution of plastic deformation, thus providing a link between the strain hardening behavior and material's microstructure. The microstructure of the polycrystalline tungsten samples has been thoroughly investigated by scanning and electron microscopy. The model was applied to compute stress-strain loading curves of commercial tungsten grades, in the as-received and as-annealed states, in the temperature range of 500-1000 °C. Fitting the model to the independent experimental results obtained using a single crystal and as-received polycrystalline tungsten, the model demonstrated its capability to predict the deformation behavior of as-annealed samples in a wide temperature range and applied strain. The relevance of the dislocation-mediated plasticity mechanisms used in the model have been validated using transmission electron microscopy examination of the samples deformed up to different amounts of strain. On the basis of the experimental validation, the limitations of the model are determined and discussed.

  18. A BCM theory of meta-plasticity for online self-reorganizing fuzzy-associative learning.

    Science.gov (United States)

    Tan, Javan; Quek, Chai

    2010-06-01

    Self-organizing neurofuzzy approaches have matured in their online learning of fuzzy-associative structures under time-invariant conditions. To maximize their operative value for online reasoning, these self-sustaining mechanisms must also be able to reorganize fuzzy-associative knowledge in real-time dynamic environments. Hence, it is critical to recognize that they would require self-reorganizational skills to rebuild fluid associative structures when their existing organizations fail to respond well to changing circumstances. In this light, while Hebbian theory (Hebb, 1949) is the basic computational framework for associative learning, it is less attractive for time-variant online learning because it suffers from stability limitations that impedes unlearning. Instead, this paper adopts the Bienenstock-Cooper-Munro (BCM) theory of neurological learning via meta-plasticity principles (Bienenstock et al., 1982) that provides for both online associative and dissociative learning. For almost three decades, BCM theory has been shown to effectively brace physiological evidence of synaptic potentiation (association) and depression (dissociation) into a sound mathematical framework for computational learning. This paper proposes an interpretation of the BCM theory of meta-plasticity for an online self-reorganizing fuzzy-associative learning system to realize online-reasoning capabilities. Experimental findings are twofold: 1) the analysis using S&P-500 stock index illustrated that the self-reorganizing approach could follow the trajectory shifts in the time-variant S&P-500 index for about 60 years, and 2) the benchmark profiles showed that the fuzzy-associative approach yielded comparable results with other fuzzy-precision models with similar online objectives.

  19. A triple-scale crystal plasticity modeling and simulation on size effect due to fine-graining

    International Nuclear Information System (INIS)

    Kurosawa, Eisuke; Aoyagi, Yoshiteru; Tadano, Yuichi; Shizawa, Kazuyuki

    2010-01-01

    In this paper, a triple-scale crystal plasticity model bridging three hierarchical material structures, i.e., dislocation structure, grain aggregate and practical macroscopic structure is developed. Geometrically necessary (GN) dislocation density and GN incompatibility are employed so as to describe isolated dislocations and dislocation pairs in a grain, respectively. Then the homogenization method is introduced into the GN dislocation-crystal plasticity model for derivation of the governing equation of macroscopic structure with the mathematical and physical consistencies. Using the present model, a triple-scale FE simulation bridging the above three hierarchical structures is carried out for f.c.c. polycrystals with different mean grain size. It is shown that the present model can qualitatively reproduce size effects of macroscopic specimen with ultrafine-grain, i.e., the increase of initial yield stress, the decrease of hardening ratio after reaching tensile strength and the reduction of tensile ductility with decrease of its grain size. Moreover, the relationship between macroscopic yielding of specimen and microscopic grain yielding is discussed and the mechanism of the poor tensile ductility due to fine-graining is clarified. (author)

  20. Crystal-plastic deformation of zircon : effects on microstructures, textures, microchemistry and the retention of radiogenic isotopes

    International Nuclear Information System (INIS)

    Kovaleva, E.

    2015-01-01

    Dating of deep-crustal deformation events potentially can be achieved by using plastically-deformed accessory minerals found in high-temperature shear zones. Deformation microstructures, such as dislocations and low-angle boundaries, form due to plastic deformation in the crystal lattice and act as fluid migration pathways and trace element (e.g. Pb, Ti, U, Th, REE) diffusion pathways through so-called “pipe diffusion”. Deformation microstructures can alter the chemical and isotopic composition of certain grain parts and may lead to complete or partial isotopic resetting of certain geochronometers (e.g. U/Th/Pb, K/Ar, Rb/Sr) in the mineral domains. This work aims to better understand the processes of crystal-plastic deformation and associated trace element redistribution and the resetting of isotopic systems in zircon. This study finds that: a) there are three general finite deformation patterns in deformed zircons; b) suggests that it is possible to reconstruct the macroscopic kinematic framework of the shear zone based on the orientation of deformed zircon grains and the operating misorientation axes; c) and demonstrates the effect of deformation microstructures on trace elements and Pb isotopes in zircon. The final goal of this project is to develop a tool for isotopic dating of high-temperature deformation events in the deep crust. In addition to these results, zircon grains with planar deformation bands have been discovered in paleo-seismic zones; these deformation features have been described in detail and a possible mechanism of their origin and formation is suggested. The effect of planar deformation bands on trace element and isotopic behavior has also been investigated. (author) [de

  1. A Numerical Framework for Self-Similar Problems in Plasticity: Indentation in Single Crystals

    DEFF Research Database (Denmark)

    Juul, Kristian Jørgensen; Niordson, Christian Frithiof; Nielsen, Kim Lau

    A new numerical framework specialized for analyzing self-similar problems in plasticity is developed. Self-similarity in plasticity is encountered in a number of different problems such as stationary cracks, void growth, indentation etc. To date, such problems are handled by traditional Lagrangian...... procedures that may be associated with severe numerical difficulties relating to sufficient discretization, moving contact points, etc. In the present work, self-similarity is exploited to construct the numerical framework that offers a simple and efficient method to handle self-similar problems in history...... numerical simulations [3] when possible. To mimic the condition for the analytical predictions, the wedge indenter is considered nearly flat and the material is perfectly plastic with a very low yield strain. Under these conditions, [1][2] proved analytically the existence of discontinuities in the slip...

  2. Experimental study and numerical simulation of the plastic deformation of zirconium single crystals

    International Nuclear Information System (INIS)

    Lebon, C.

    2011-01-01

    There is only few experimental data in the literature on the zirconium single crystals and no constitutive laws for this single crystal material are provided. The goal of this work is then to create an experimental database like the Critical Resolved Shear Stress (CRSS) for the prismatic slip, the strain-hardening, the activation of the prismatic glide system and the activation volumes. We determine theses parameters from image correlation method. Then, we develop a new multi-scale approach using dislocations dynamics concept and finite element computations. Finally, a first single crystal constitutive law for the zirconium is proposed and a good agreement with the experimental data is obtained. (author) [fr

  3. Modeling Nonlinear Elastic-plastic Behavior of RDX Single Crystals During Indentation

    Science.gov (United States)

    2012-01-01

    single crystals has also been probed using shock experiments (6, 12) and molecular dynamics simulations (12–14). RDX undergoes a polymorphic phase...Patterson, J.; Dreger, Z.; Gupta, Y. Shock-wave Induced Phase Transition in RDX Single Crystals. J. Phys. Chem. B 2007, 111, 10897–10904. 17. Bedrov, D...and Volume Compression of β - HMX and RDX . In Proc. Int. Symp. High Dynamic Pressures; Commissariat a l’Energie Atomique: Paris, 1978; pp 3–8. 24

  4. Some recent developments in the endochronic theory of plasticity - the concept of internal barriers

    International Nuclear Information System (INIS)

    Valanis, K.C.

    1977-01-01

    In this paper the author introduces to the field of irreversible thermodynamics the concept of internal barriers. The concept is usually associated with physical events at the atomic level. The introduction of barriers at the phenomenological level lends another element of commonality between internal variables and molecular processes. Application to plasticity shows rewarding results, in terms of a realistic analytical representation of the mechanical response of metals to repeated loading-unloading histories. These results have been accomplished by assigning to each internal variable an intrinsic time scale which is exclusively defined in terms of the changes of the internal variable alone. Thus each internal variable is 'autonomous'. The author has named this version of the endochronic theory AUTOCHRONIC. It is shown that yield can be encompassed by the endochronic theory, in a fashion which is more akin, yet basically and fundamentally different, to Mroz's concept of multiple yield surfaces, whose mode of motion must be specified. Moreover, a single yield event is replaced by a sequence of yield events, where such a sequence may be made continuous, in a limiting sense, if so desired. In this paper the analytical representation of successive yielding events is accomplished by the introduction of the concept of INTERNAL BARRIERS. These ensure that an internal variable qsub(r) will not become activated until a barrier of magnitude μ has been overcome. The resulting theory is shown to describe with remarkable accuracy loading, unloading and cross behaviour of common metals. (Auth.)

  5. On the existence of minimisers for strain-gradient single-crystal plasticity

    Czech Academy of Sciences Publication Activity Database

    Anguige, K.; Dondl, P.; Kružík, Martin

    (2018) ISSN 0044-2267 R&D Projects: GA ČR GA14-15264S; GA ČR(CZ) GF16-34894L Institutional support: RVO:67985556 Keywords : existence of minimizers * plasticity Subject RIV: BA - General Mathematics Impact factor: 1.332, year: 2016 http://library.utia.cas.cz/separaty/2017/MTR/kruzik-0481468.pdf

  6. Radiation chemistry of plastic crystals. Annual progress report, November 1, 1975--October 31, 1976

    International Nuclear Information System (INIS)

    Klingen, T.J.

    1976-01-01

    Results of research on synthesis and plastic crystallinity of adamantane derivatives are presented. Results of electo-optical studies are included along with results of 1-phenyl-o-carborane radiolysis, co-polymerization of o-carborane, and 1-vinyl-o-carborane

  7. Pure Gauge theory in crystal lattice and Coulomb gases

    International Nuclear Information System (INIS)

    Marchetti, D.H.U.

    1985-01-01

    A method for the construction of classical gases, starting from a pure gauge theory, is described. The method is applied to the U(1) gauge theory in two spatial dimensions. For this model it's seen the vaccua appearing as a consequence of the quantization ambiguity. The connection between the vaccua and the confinement is discussed. (Author) [pt

  8. Plastic substrates for active matrix liquid crystal display incapable of withstanding processing temperature of over 200 C and method of fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Carey, P.G.; Smith, P.M.; Havens, J.H.; Jones, P.

    1999-01-05

    Bright-polarizer-free, active-matrix liquid crystal displays (AMLCDs) are formed on plastic substrates. The primary components of the display are a pixel circuit fabricated on one plastic substrate, an intervening liquid-crystal material, and a counter electrode on a second plastic substrate. The-pixel circuit contains one or more thin-film transistors (TFTs) and either a transparent or reflective pixel electrode manufactured at sufficiently low temperatures to avoid damage to the plastic substrate. Fabrication of the TFTs can be carried out at temperatures less than 100 C. The liquid crystal material is a commercially made nematic curvilinear aligned phase (NCAP) film. The counter electrode is comprised of a plastic substrate coated with a transparent conductor, such as indium-doped tin oxide (ITO). By coupling the active matrix with NCAP, a high-information content can be provided in a bright, fully plastic package. Applications include any low cost portable electronics containing flat displays where ruggedization of the display is desired. 12 figs.

  9. Plastic substrates for active matrix liquid crystal display incapable of withstanding processing temperature of over 200.degree. C and method of fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Carey, Paul G. (Mountain View, CA); Smith, Patrick M. (San Ramon, CA); Havens, John (San Diego, CA); Jones, Phil (Marlborough, GB)

    1999-01-01

    Bright-polarizer-free, active-matrix liquid crystal displays (AMLCDs) are formed on plastic substrates. The primary components of the display are a pixel circuit fabricated on one plastic substrate, an intervening liquid-crystal material, and a counter electrode on a second plastic substrate. The-pixel circuit contains one or more thin-film transistors (TFTs) and either a transparent or reflective pixel electrode manufactured at sufficiently low temperatures to avoid damage to the plastic substrate. Fabrication of the TFTs can be carried out at temperatures less than 100.degree. C. The liquid crystal material is a commercially made nematic curvilinear aligned phase (NCAP) film. The counter electrode is comprised of a plastic substrate coated with a transparent conductor, such as indium-doped tin oxide (ITO). By coupling the active matrix with NCAP, a high-information content can be provided in a bright, fully plastic package. Applications include any low cost portable electronics containing flat displays where ruggedization of the display is desired.

  10. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

    International Nuclear Information System (INIS)

    Streek, Jacco van de; Neumann, Marcus A.

    2010-01-01

    The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E. This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect

  11. Three-dimensional investigation of the texture and microstructure below a nanoindent in a Cu single crystal using 3D EBSD and crystal plasticity finite element simulations

    International Nuclear Information System (INIS)

    Zaafarani, N.; Raabe, D.; Singh, R.N.; Roters, F.; Zaefferer, S.

    2006-01-01

    This paper reports a three-dimensional (3D) study of the microstructure and texture below a conical nanoindent in a (111) Cu single crystal at nanometer-scale resolution. The experiments are conducted using a joint high-resolution field emission scanning electron microscopy/electron backscatter diffraction (EBSD) set-up coupled with serial sectioning in a focused ion beam system in the form of a cross-beam 3D crystal orientation microscope (3D EBSD). The experiments (conducted in sets of subsequent (112-bar ) cross-section planes) reveal a pronounced deformation-induced 3D patterning of the lattice rotations below the indent. In the cross-section planes perpendicular to the (111) surface plane below the indenter tip the observed deformation-induced rotation pattern is characterized by an outer tangent zone with large absolute values of the rotations and an inner zone closer to the indenter axis with small rotations. The mapping of the rotation directions reveals multiple transition regimes with steep orientation gradients and frequent changes in sign. The experiments are compared to 3D elastic-viscoplastic crystal plasticity finite element simulations adopting the geometry and boundary conditions of the experiments. The simulations show a similar pattern for the absolute orientation changes but they fail to predict the fine details of the patterning of the rotation directions with the frequent changes in sign observed in the experiment. Also the simulations overemphasize the magnitude of the rotation field tangent to the indenter relative to that directly below the indenter tip

  12. On the application of the dynamic plasticity theory for the treatment of reinforced concrete structures under transient loading

    International Nuclear Information System (INIS)

    Ammann, W.

    1983-01-01

    After a short introduction of the theory of dynamic plasticity, the possible applications of this theory on reinforced concrete structures under transient loading are discussed. Estimates can be obtained by relations giving lower and upper limits for dynamically loaded supporting beams. A procedure similar for the mode approximation method is described for the calculation of beams after a sudden failure of a support. (orig.) [de

  13. A facility for plastic deformation of germanium single-crystal wafers

    DEFF Research Database (Denmark)

    Lebech, B.; Theodor, K.; Breiting, B.

    1998-01-01

    . All movements and temperature changes are done by a robot via a PLC-control system. Two nine-crystal focusing monochromators (54 x 116 and 70 x 116 mm(2)) made from 100 wafers with average mosaicity similar to 13' have been constructed. Summaries of the test results are presented. (C) 1998 Elsevier...

  14. Simulations of a stretching bar using a plasticity model from the shear transformation zone theory

    Energy Technology Data Exchange (ETDEWEB)

    Rycroft, Chris H.; Gibou, Frederic

    2010-06-05

    An Eulerian simulation is developed to study an elastoplastic model of amorphous materials that is based upon the shear transformation zone theory developed by Langer and coworkers. In this theory, plastic deformation is controlled by an effective temperature that measures the amount of configurational disorder in the material. The simulation is used to model ductile fracture in a stretching bar that initially contains a small notch, and the effects of many of the model parameters are examined. The simulation tracks the shape of the bar using the level set method. Within the bar, a finite difference discretization is employed that makes use of the essentially non-oscillatory (ENO) scheme. The system of equations is moderately stiff due to the presence of large elastic constants, and one of the key numerical challenges is to accurately track the level set and construct extrapolated field values for use in boundary conditions. A new approach to field extrapolation is discussed that is second order accurate and requires a constant amount of work per gridpoint.

  15. Development of a Quartz Crystal Microbalance Sensor Modified by Nano-Structured Polyaniline for Detecting the Plasticizer in Gaseous State

    Directory of Open Access Journals (Sweden)

    Hui XU

    2014-01-01

    Full Text Available A quartz crystal microbalance (QCM modified by a film of nano-structured polyaniline (nano-PANI is developed as a gas sensor for detecting the presence of the plasticizer, such as dibutyl phthalate (DBP in the ambient. Nano-PANI is prepared using a non-template method and the films are deposited using physical coating method. Scanning electron microscopy is used to characterize the nano-PANI film. The sensor response towards DBP is tested in a sealed gas chamber. The QCM resonant frequency shift is measured due to the absorption of DBP with different concentration ranging from 0.04 to 1.2 ppm. The experiment results show that the variation of the frequency is a linear function of DBP concentration and the sensitivity up to 54 Hz/ppm could be achieved by using the researched nano-PANI on QCM. To investigate the selectivity, the potential interfering analytes such as acetone, ethanol, acetaldehyde and formaldehyde are tested. And the mechanism hypothesis of the nano-PANI sensitive to the plasticizer is analyzed.

  16. Crystal field parameters in UCl4: Experiment versus theory

    International Nuclear Information System (INIS)

    Zolnierek, Z.; Gajek, Z.; Khan Malek, C.

    1984-01-01

    Crystal field effect on U 4+ ion with the 3 H 4 ground term in tetragonal ligand field of UCl 4 has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CEP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A 4 4 4 > and lowering the A 2 0 2 > values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar, as in UCl 4 , reduction factor (proportional15%) has already been observed in a number of different uranium compounds, it seems to be likely that this feature is involved in the intrinsic properties of the U 4+ ion. We endeavor to explain this effect in terms of configuration interaction mechanisms. (orig.)

  17. Crystal field parameters in UCI 4: Experiment versus theory

    Science.gov (United States)

    Zolnierek, Z.; Gajek, Z.; Malek, Ch. Khan

    1984-08-01

    Crystal field effect on U 4+ ion with the 3H 4 ground term in tetragonal ligand field of UCl 4 has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CFP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A44 and lowering the A02 values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar, as in UCl 4, reduction factor(≈15%) has already been observed in a number of different uranium compounds, it seems likely that this feature is involved in the intrinsic properties of the U 4+ ion. We endeavor to explain this effect in terms of configuration interaction mechanisms.

  18. Micro-structural evolution in plastically deformed crystalline materials

    DEFF Research Database (Denmark)

    Nellemann, Christopher

    predictions for the two models to be obtained. Application of the two models to the pure shear boundary value problem is used to characterize plastic behavior, which also allows for the identification of inherent properties through closed form expressions. Single crystal Monazite containing a void is studied......Two rate-independent strain gradient crystal plasticity models are developed and applied in numerical studies designed to identify the properties inherent to model predictions of plastic deformation. The two models incorporate gradients of slip into the framework of conventional crystal plasticity...... in order to model size-dependent plasticity effects. This gradient dependence is achieved by relating a slip measure which combines both slip and their gradients to a shear hardening curve, as commonly done in conventional plasticity theories. Finite element codes are implemented which allow for numerical...

  19. Studies on internal friction in electron-irradiated iron crystals after plastic deformation

    International Nuclear Information System (INIS)

    Wolf, J.

    1986-01-01

    For the analysis of atomic point defects in high-purity the generation of atomic point defects was, above all, carried out by electron radiation, but in addition, also by plastic deformation. The exposure to radiation was realized at different temperatures in the Dynamitron of the University of Stuttgart (80 K, 160 K) and also in the low-temperature radiation facility of the nuclear research plant (KfA) Juelich (50 K). The radiation doses ranged between 2.7.10 21 e - /m 2 and 1.0.10 23 e - /m 2 . In situ plastic deformation was achieved at about 80 K (torsion, 4%). Internal friction which was determined in an inverse torsion pendulum in the temperature range of 80 K - 700 K and at frequencies of about 1 Hz served as defect indicator. In this study simulation programs were developed which were to give information prior to the realization of measurements on the temperatures and the intensity of the damping peaks to be expected. The internal friction peaks measured in the framework of this study could be assigned to the recovery stages I-IV. The measured values were discussed for three temperature ranges with main emphasis on the investigation of the recovering, radiation-induced or deformation-induced, atomic point defect in the temperature range of the recovery stage III (200 K - 270 K). (orig./MM) [de

  20. Strain gradient crystal plasticity: A continuum mechanics approach to modeling micro-structural evolution

    DEFF Research Database (Denmark)

    El-Naaman, Salim Abdallah; Nielsen, Kim Lau; Niordson, Christian Frithiof

    2015-01-01

    In agreement with dislocation theory, recent experiments show, both quantitatively and qualitatively, how geometrically necessary dislocations (GNDs) distribute in dislocation wall and cell structures. Hence, GND density fields are highly localized with large gradients and discontinuities occurring...

  1. Large Scale DD Simulation Results for Crystal Plasticity Parameters in Fe-Cr And Fe-Ni Systems

    Energy Technology Data Exchange (ETDEWEB)

    Zbib, Hussein M.; Li, Dongsheng; Sun, Xin; Khaleel, Mohammad A.

    2012-04-30

    The development of viable nuclear energy source depends on ensuring structural materials integrity. Structural materials in nuclear reactors will operate in harsh radiation conditions coupled with high level hydrogen and helium production, as well as formation of high density of point defects and defect clusters, and thus will experience severe degradation of mechanical properties. Therefore, the main objective of this work is to develop a capability that predicts aging behavior and in-service lifetime of nuclear reactor components and, thus provide an instrumental tool for tailoring materials design and development for application in future nuclear reactor technologies. Towards this end goal, the long term effort is to develop a physically based multiscale modeling hierarchy, validated and verified, to address outstanding questions regarding the effects of irradiation on materials microstructure and mechanical properties during extended service in the fission and fusion environments. The focus of the current investigation is on modern steels for use in nuclear reactors including high strength ferritic-martensitic steels (Fe-Cr-Ni alloys). The effort is to develop a predicative capability for the influence of irradiation on mechanical behavior. Irradiation hardening is related to structural information crossing different length scales, such as composition, dislocation, and crystal orientation distribution. To predict effective hardening, the influence factors along different length scales should be considered. Therefore, a hierarchical upscaling methodology is implemented in this work in which relevant information is passed between models at three scales, namely, from molecular dynamics to dislocation dynamics to dislocation-based crystal plasticity. The molecular dynamics (MD) was used to predict the dislocation mobility in body centered cubic (bcc) Fe and its Ni and Cr alloys. The results are then passed on to dislocation dynamics to predict the critical resolved

  2. Switching characteristics of an InP photonic crystal nanocavity: Experiment and theory

    DEFF Research Database (Denmark)

    Yu, Yi; Palushani, Evarist; Heuck, Mikkel

    2013-01-01

    The dynamical properties of an InP photonic crystal nanocavity are experimentally investigated using pump-probe techniques and compared to simulations based on coupled-mode theory. Excellent agreement between experimental results and simulations is obtained when employing a rate equation model...

  3. Spatial organization of plastic deformation in single crystals with different structure of slip dislocation

    Energy Technology Data Exchange (ETDEWEB)

    Kunitsyna, T. S.; Teplyakova, L. A., E-mail: lat168@mail.ru; Koneva, N. A. [Tomsk State University of Architecture and Building, Tomsk, 634003 (Russian Federation); Poltaranin, M. A. [National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation)

    2015-10-27

    It is established that different structure of slip dislocation at the end of the linear hardening stage results in different distribution of dislocation charges in the volume of a single crystal. In the alloy with a near atomic order the slip of single dislocations leads to formation of planar structures—layers with the excess density of dislocations. In the alloy with long-range atomic order the slip of superdislocations brings the formation of the system of parallel rod-like charged dislocation linking.

  4. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

    Science.gov (United States)

    van de Streek, Jacco; Neumann, Marcus A

    2010-10-01

    This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

  5. Existence of localizing solutions in plasticity via the geometric singular perturbation theory

    KAUST Repository

    Lee, Min-Gi

    2017-01-31

    Shear bands are narrow zones of intense shear observed during plastic deformations of metals at high strain rates. Because they often precede rupture, their study attracted attention as a mechanism of material failure. Here, we aim to reveal the onset of localization into shear bands using a simple model from viscoplasticity. We exploit the properties of scale invariance of the model to construct a family of self-similar focusing solutions that capture the nonlinear mechanism of shear band formation. The key step is to desingularize a reduced system of singular ordinary differential equations and reduce the problem into the construction of a heteroclinic orbit for an autonomous system of three first-order equations. The associated dynamical system has fast and slow time scales, forming a singularly perturbed problem. Geometric singular perturbation theory is applied to this problem to achieve an invariant surface. The flow on the invariant surface is analyzed via the Poincaré--Bendixson theorem to construct a heteroclinic orbit.

  6. Irradiation-initiated plastic deformation in prestrained single-crystal copper

    International Nuclear Information System (INIS)

    Li, Bo; Wang, Liang; Jian, Wu-Rong; E, Jun-Cheng; Ma, Hong-Hao; Luo, Sheng-Nian

    2016-01-01

    With large-scale molecular dynamics simulations, we investigate the response of elastically prestrained single-crystal Cu to irradiation as regards the effects of prestrain magnitude and direction, as well as PKA (primary knock-on atom) energy. Under uniaxial tension, irradiation induces such defects as Frenkel pairs, stacking faults, twins, dislocations, and voids. Given the high dislocation concentration, twins and quad-stacking faults form through overlapping of different stacking faults. Voids nucleate via liquid cavitation, and dislocations around void play a lesser role in the void nucleation and growth. Dislocation density increases with increasing prestrain and PKA energy. At a given prestrain, there exists a critical PKA energy for dislocation activation, which decreases with increasing prestrain and depends on crystallographic direction of the applied prestrain.

  7. Role of fluttering dislocations in the thermal interface resistance between a silicon crystal and plastic solid 4He

    Science.gov (United States)

    Amrit, Jay; Ramiere, Aymeric; Volz, Sebastian

    2018-01-01

    A quantum solid (solid 4He) in contact with a classical solid defines a new class of interfaces. In addition to its quantum nature, solid 4He is indeed a very plastic medium. We examine the thermal interface resistance upon solidification of superfluid 4He in contact with a silicon crystal surface (111) and show that dislocations play a crucial role in the thermal interface transport. The growth of solid 4He and the measurements are conducted at the minimum of the melting curve of helium (0.778 K and ˜25 bar ). The results display a first-order transition in the Kapitza resistance from a value of RK ,L=(80 ±8 ) c m2K /W at a pressure of 24.5 bar to a value of RK ,S=(41.7 ±8 ) c m2K /W after the formation of solid helium at ˜25.2 bar . The drop in RK ,S is only of a factor of ˜2 , although transverse phonon modes in solid 4He now participate in heat transmission at the interface. We provide an explanation for the measured RK ,S by considering the interaction of thermal phonons with vibrating dislocations in solid 4He. We demonstrate that this mechanism, also called fluttering, induces a thermal resistance RF l∝NdT-6 , where T is the temperature and Nd is the density of dislocations. We estimate that for dislocation densities on the order of ˜107c m-2 , RF l predominates over the boundary resistance RK ,S. These fundamental findings shed light on the role of dislocations and provide a quantitative explanation for previous experiments which showed no measurable change in the Kapitza resistance between Cu and superfluid 4He upon solidification of the latter. This demonstrates the possibility of using dislocations as an additional means to tailor thermal resistances at interfaces, formed especially with a plastic material.

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

    CERN Document Server

    Ji Xing Liu; Yu Zhang Xie

    1999-01-01

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

  9. Plasticity of pressure-sensitive materials

    CERN Document Server

    Ochsner, Andreas

    2014-01-01

    Classical plasticity theory of metals is independent of the hydrostatic pressure. However, if the metal contains voids or pores or if the structure is composed of cells, this classical assumption is no more valid and the influence of the hydrostatic pressure must be incorporated in the constitutive description. Looking at the microlevel, metal plasticity is connected with the uniform planes of atoms organized with long-range order. Planes may slip past each other along their close-packed directions. The result is a permanent change of shape within the crystal and plastic deformation. The presence of dislocations increases the likelihood of planes slipping. Nowadays, the theory of pressure sensitive plasticity is successfully applied to many other important classes of materials (polymers, concrete, bones etc.) even if the phenomena on the micro-level are different to classical plasticity of metals. The theoretical background of this phenomenological approach based on observations on the macro-level is describe...

  10. Crystal plasticity-based modeling for predicting anisotropic behaviour and formability of metallic materials

    International Nuclear Information System (INIS)

    Pham, Son; Jeong, Youngung; Creuziger, Adam; Iadicola, Mark; Foecke, Tim; Rollett, Anthony

    2016-01-01

    Metallic materials often exhibit anisotropic behaviour under complex load paths because of changes in microstructure, e.g., dislocations and crystallographic texture. In this study, we present the development of constitutive model based on dislocations, point defects and texture in order to predict anisotropic response under complex load paths. In detail, dislocation/solute atom interactions were considered to account for strain aging and static recovery. A hardening matrix based on the interaction of dislocations was built to represent the cross-hardening of different slip systems. Clear differentiation between forward and backward slip directions of dislocations was made to describe back stresses during path changes. In addition, we included dynamic recovery in order to better account for large plastic deformation. The model is validated against experimental data for AA5754-O with path changes, e.g., Figure 1 [1] Another effort is to include microstructure in forming predictions with a minimal increase in computational time. This effort enables comprehensive investigations of the influence of texture-induced anisotropy on formability [2]. Application of these improvements to predict forming limits of various BCC textures, such as γ, ρ, α, η and ϵ fibers and a random (R) texture. These simulations demonstrate that the crystallographic texture has significant (both positive and negative) effects on the forming limit diagrams (Figure 2). For example, the y fiber texture, that is often sought through thermo-mechanical processing due to high r-value, had the highest forming limit in the balanced biaxial strain path but the lowest forming limit under the plane strain path among textures under consideration. (paper)

  11. Hebb and Cattell: The Genesis of the Theory of Fluid and Crystallized Intelligence

    Science.gov (United States)

    Brown, Richard E.

    2016-01-01

    Raymond B. Cattell is credited with the development of the theory of fluid and crystallized intelligence. The genesis of this theory is, however, vague. Cattell, in different papers, stated that it was developed in 1940, 1941 or 1942. Carroll (1984, Multivariate Behavioral Research, 19, 300-306) noted the similarity of Cattell's theory to “Hebb's notion of two types of intelligence,” which was presented at the 1941 APA meeting, but the matter has been left at that. Correspondence between Cattell, Donald Hebb and George Humphrey of Queen's University, Kingston, Ontario, however, indicates that Cattell adopted Hebb's ideas of intelligence A and B and renamed them. This paper describes Hebb's two types of intelligence, and shows how Cattell used them to develop his ideas of crystallized and fluid intelligence. Hebb and Cattell exchanged a number of letters before Cattell's paper was rewritten in such a way that everyone was satisfied. This paper examines the work of Hebb and Cattell on intelligence, their correspondence, the development of the ideas of fluid and crystallized intelligence, and why Cattell (1943, p. 179) wrote that “Hebb has independently stated very clearly what constitutes two thirds of the present theory.” PMID:28018191

  12. Hebb and Cattell: The Genesis of the Theory of Fluid and Crystallized Intelligence.

    Science.gov (United States)

    Brown, Richard E

    2016-01-01

    Raymond B. Cattell is credited with the development of the theory of fluid and crystallized intelligence. The genesis of this theory is, however, vague. Cattell, in different papers, stated that it was developed in 1940, 1941 or 1942. Carroll (1984, Multivariate Behavioral Research, 19, 300-306) noted the similarity of Cattell's theory to "Hebb's notion of two types of intelligence," which was presented at the 1941 APA meeting, but the matter has been left at that. Correspondence between Cattell, Donald Hebb and George Humphrey of Queen's University, Kingston, Ontario, however, indicates that Cattell adopted Hebb's ideas of intelligence A and B and renamed them. This paper describes Hebb's two types of intelligence, and shows how Cattell used them to develop his ideas of crystallized and fluid intelligence. Hebb and Cattell exchanged a number of letters before Cattell's paper was rewritten in such a way that everyone was satisfied. This paper examines the work of Hebb and Cattell on intelligence, their correspondence, the development of the ideas of fluid and crystallized intelligence, and why Cattell (1943, p. 179) wrote that "Hebb has independently stated very clearly what constitutes two thirds of the present theory."

  13. A new framework for cortico-striatal plasticity: behavioural theory meets in vitro data at the reinforcement-action interface.

    Directory of Open Access Journals (Sweden)

    Kevin N Gurney

    2015-01-01

    Full Text Available Operant learning requires that reinforcement signals interact with action representations at a suitable neural interface. Much evidence suggests that this occurs when phasic dopamine, acting as a reinforcement prediction error, gates plasticity at cortico-striatal synapses, and thereby changes the future likelihood of selecting the action(s coded by striatal neurons. But this hypothesis faces serious challenges. First, cortico-striatal plasticity is inexplicably complex, depending on spike timing, dopamine level, and dopamine receptor type. Second, there is a credit assignment problem-action selection signals occur long before the consequent dopamine reinforcement signal. Third, the two types of striatal output neuron have apparently opposite effects on action selection. Whether these factors rule out the interface hypothesis and how they interact to produce reinforcement learning is unknown. We present a computational framework that addresses these challenges. We first predict the expected activity changes over an operant task for both types of action-coding striatal neuron, and show they co-operate to promote action selection in learning and compete to promote action suppression in extinction. Separately, we derive a complete model of dopamine and spike-timing dependent cortico-striatal plasticity from in vitro data. We then show this model produces the predicted activity changes necessary for learning and extinction in an operant task, a remarkable convergence of a bottom-up data-driven plasticity model with the top-down behavioural requirements of learning theory. Moreover, we show the complex dependencies of cortico-striatal plasticity are not only sufficient but necessary for learning and extinction. Validating the model, we show it can account for behavioural data describing extinction, renewal, and reacquisition, and replicate in vitro experimental data on cortico-striatal plasticity. By bridging the levels between the single synapse and

  14. Numerical simulation of large deformation polycrystalline plasticity

    International Nuclear Information System (INIS)

    Inal, K.; Neale, K.W.; Wu, P.D.; MacEwen, S.R.

    2000-01-01

    A finite element model based on crystal plasticity has been developed to simulate the stress-strain response of sheet metal specimens in uniaxial tension. Each material point in the sheet is considered to be a polycrystalline aggregate of FCC grains. The Taylor theory of crystal plasticity is assumed. The numerical analysis incorporates parallel computing features enabling simulations of realistic models with large number of grains. Simulations have been carried out for the AA3004-H19 aluminium alloy and the results are compared with experimental data. (author)

  15. Analytic theory for the selection of 2-D needle crystal at arbitrary Peclet number

    Science.gov (United States)

    Tanveer, Saleh

    1989-01-01

    An accurate analytic theory is presented for the velocity selection of a two-dimensional needle crystal for arbitrary Peclet number for small values of the surface tension parameter. The velocity selection is caused by the effect of transcendentally small terms which are determined by analytic continuation to the complex plane and analysis of nonlinear equations. The work supports the general conclusion of previous small Peclet number analytical results of other investigators, though there are some discrepancies in details. It also addresses questions raised on the validity of selection theory owing to assumptions made on shape corrections at large distances from the tip.

  16. Analytic theory for the selection of a two-dimensional needle crystal at arbitrary Peclet number

    Science.gov (United States)

    Tanveer, S.

    1989-01-01

    An accurate analytic theory is presented for the velocity selection of a two-dimensional needle crystal for arbitrary Peclet number for small values of the surface tension parameter. The velocity selection is caused by the effect of transcendentally small terms which are determined by analytic continuation to the complex plane and analysis of nonlinear equations. The work supports the general conclusion of previous small Peclet number analytical results of other investigators, though there are some discrepancies in details. It also addresses questions raised on the validity of selection theory owing to assumptions made on shape corrections at large distances from the tip.

  17. Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory

    Science.gov (United States)

    2017-04-23

    Our approach represents a full solid-state calculation, allowing for polarization ef- fects while still capable of capturing inter-molecular dis...AFRL-AFOSR-UK-TR-2017-0030 Optical absorption in molecular crystals from time-dependent density functional theory Leeor Kronik WEIZMANN INSTITUTE OF...from time-dependent density functional theory 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-15-1-0290 5c.  PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S

  18. Effect of hydrostatic pressure on the deformation behavior of maraging and HY-80 steels and its implications for plasticity theory

    International Nuclear Information System (INIS)

    Spitzig, W.A.; Sober, R.J.; Richmond, O.

    1976-01-01

    Earlier results showed that the difference between the tensile and compressive strengths of tempered martensites is primarily a manifestation of the general pressure dependence of flow stress in these materials. However, the same results also showed that the volume expansion after deformation was much smaller than that predicted by the normality flow rule of plasticity theory for materials with such pressure dependence. Additional results now obtained on maraging and HY-80 steels support these conclusions. The results for all these materials exhibit a strong, but not perfect, correlation between pressure dependence, yield stress, and volume expansion. The volume expansion, however, which is believed to result primarily from the generation of new dislocations, is very small and does not appear to be essential to the pressure dependence. Most of the pressure dependence, the portion responsible for the discrepancy with the normality flow rule, may be an effect on dislocation motion. The results suggest that an appropriate plasticity model would be one in which the octahedral shear yield stress is linearly dependent on the mean pressure, but the volume change is negligible in violation of the normality flow rule. Such a model has been proposed previously for the plastic deformation of soils. However, unlike that model, the present theory includes strain hardening. 17 fig

  19. Comparison of theory and experiment for elastic-plastic plane-strain crack growth. [AISI 4140 steel

    Energy Technology Data Exchange (ETDEWEB)

    Hermann, L.; Rice, J.R.

    1980-08-01

    Recent theoretical results on elastic-plastic plane-strain crack growth are reviewed and experimental results for crack growth in a 4140 steel are discussed in terms of the theoretical concepts. The theory is based on a recent asymptotic analysis of crack surface opening and strain distributions at a quasistatically advancing crack tip in an ideally plastic solid. The analysis is incomplete in that some of the parameters which appear in it are known only approximately, especially at large-scale yielding. Nevertheless, it is sufficient for the derivation of a relation between the imposed loading and amount of crack growth prior to general yielding, based on the assumption that a geometrically similar near-tip crack profile is maintained during growth. The resulting predictions for the variation of J with crack growth are found to fit well to the experimental results obtained on deeply cracked compact specimens.

  20. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

    DEFF Research Database (Denmark)

    van de Streek, Jacco; Neumann, Marcus A

    2014-01-01

    In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published...

  1. Toward a unified theory of the radiation by relativistic particles in crystals

    International Nuclear Information System (INIS)

    Beloshitskii, V.V.; Kalinichenko, V.F.

    1989-01-01

    A quantum theory of the electromagnetic emission by relativistic particles incorporating channeling and the thermal vibrations of the crystal nuclei is derived. A general expression for the emission probability is found after an average over the initial polarizations of the particles and a summation over the final polarizations of the particles and over the polarizations of the photons. An average is carried out over the crystal states of the nuclei in the cases with and without excitation of phonons. The total emission is made up of channeling emission and bremsstrahlung, which are related to each other. During scattering by thermal vibrations, incoherent bremsstrahlung is produced. Some particular cases which determine the properties of the emission in the case of channeling are derived from the general expression and analyzed

  2. Landau–De Gennes Theory of Nematic Liquid Crystals: the Oseen–Frank Limit and Beyond

    KAUST Repository

    Majumdar, Apala

    2009-07-07

    We study global minimizers of a continuum Landau-De Gennes energy functional for nematic liquid crystals, in three-dimensional domains, subject to uniaxial boundary conditions. We analyze the physically relevant limit of small elastic constant and show that global minimizers converge strongly, in W1,2, to a global minimizer predicted by the Oseen-Frank theory for uniaxial nematic liquid crystals with constant order parameter. Moreover, the convergence is uniform in the interior of the domain, away from the singularities of the limiting Oseen-Frank global minimizer. We obtain results on the rate of convergence of the eigenvalues and the regularity of the eigenvectors of the Landau-De Gennes global minimizer. We also study the interplay between biaxiality and uniaxiality in Landau-De Gennes global energy minimizers and obtain estimates for various related quantities such as the biaxiality parameter and the size of admissible strongly biaxial regions. © Springer-Verlag (2009).

  3. Landau–De Gennes Theory of Nematic Liquid Crystals: the Oseen–Frank Limit and Beyond

    KAUST Repository

    Majumdar, Apala; Zarnescu, Arghir

    2009-01-01

    We study global minimizers of a continuum Landau-De Gennes energy functional for nematic liquid crystals, in three-dimensional domains, subject to uniaxial boundary conditions. We analyze the physically relevant limit of small elastic constant and show that global minimizers converge strongly, in W1,2, to a global minimizer predicted by the Oseen-Frank theory for uniaxial nematic liquid crystals with constant order parameter. Moreover, the convergence is uniform in the interior of the domain, away from the singularities of the limiting Oseen-Frank global minimizer. We obtain results on the rate of convergence of the eigenvalues and the regularity of the eigenvectors of the Landau-De Gennes global minimizer. We also study the interplay between biaxiality and uniaxiality in Landau-De Gennes global energy minimizers and obtain estimates for various related quantities such as the biaxiality parameter and the size of admissible strongly biaxial regions. © Springer-Verlag (2009).

  4. RBS cross-section of MeV ions channeling in crystals from quantum theory

    International Nuclear Information System (INIS)

    Den Besten, J.L.; Jamieson, D.N.; Spizzirri, P.G.; Allen, L.J.

    1999-01-01

    We present an alternative approach to describing Rutherford Backscattered (RBS) angular yield scans. The Bloch wave method to formulate the cross-section is a fundamental approach originating from Schrodinger's equation. This quantum formulation is often used when describing various aspects of electron diffraction including Backscattering, EDX and TEM but has seen little application to the very short wavelength regime of MeV ions. It offers several significant advantages. Great freedom is given to crystal properties and structure in the theory allowing a fundamental insight into the channeling phenomena and hence the crystal itself. We have calculated both planar and axial channeling scans and these maps are shown to be in good agreement to their experimental counterparts. There is excellent correlation between the theoretical and experimental results for both χ min and Ψ 1/2 . Further investigation is required into the area of absorption or dechanneling. This phenomenon requires different mechanisms for electron and ion scattering differ greatly

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

    Science.gov (United States)

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

    2017-12-01

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

  6. A multislice theory of electron scattering in crystals including backscattering and inelastic effects.

    Science.gov (United States)

    Spiegelberg, Jakob; Rusz, Ján

    2015-12-01

    In the framework of the slice transition operator technique, a general multislice theory for electron scattering in crystals is developed. To achieve this generalization, we combine the approaches for inelastic scattering derived by Yoshioka [J. Phys. Soc. Jpn. 12, 6 (1957)] and backscattering based on the formalism of Chen and Van Dyck [Ultramicroscopy 70, 29-44 (1997)]. A computational realization of the obtained equations is suggested. The proposed computational scheme is tested on elastic backscattering of electrons, where we consider single backscattering in analogy to the computational scheme proposed by Chen and Van Dyck. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. The Landau-de Gennes theory of nematic liquid crystals: Uniaxiality versus Biaxiality

    KAUST Repository

    Majumdar, Apala

    2011-12-01

    We study small energy solutions within the Landau-de Gennes theory for nematic liquid crystals, subject to Dirichlet boundary conditions. We consider two-dimensional and three-dimensional domains separately. In the two-dimensional case, we establish the equivalence of the Landau-de Gennes and Ginzburg-Landau theory. In the three-dimensional case, we give a new definition of the defect set based on the normalized energy. In the threedimensional uniaxial case, we demonstrate the equivalence between the defect set and the isotropic set and prove the C 1,α-convergence of uniaxial small energy solutions to a limiting harmonic map, away from the defect set, for some 0 < a < 1, in the vanishing core limit. Generalizations for biaxial small energy solutions are also discussed, which include physically relevant estimates for the solution and its scalar order parameters. This work is motivated by the study of defects in liquid crystalline systems and their applications.

  8. Symmetry of Uniaxial Global Landau--de Gennes Minimizers in the Theory of Nematic Liquid Crystals

    KAUST Repository

    Henao, Duvan; Majumdar, Apala

    2012-01-01

    We extend the recent radial symmetry results by Pisante [J. Funct. Anal., 260 (2011), pp. 892-905] and Millot and Pisante [J. Eur. Math. Soc. (JEMS), 12 (2010), pp. 1069- 1096] (who show that the equivariant solutions are the only entire solutions of the three-dimensional Ginzburg-Landau equations in superconductivity theory) to the Landau-de Gennes framework in the theory of nematic liquid crystals. In the low temperature limit, we obtain a characterization of global Landau-de Gennes minimizers, in the restricted class of uniaxial tensors, in terms of the well-known radial-hedgehog solution. We use this characterization to prove that global Landau-de Gennes minimizers cannot be purely uniaxial for sufficiently low temperatures. Copyright © by SIAM.

  9. The Oseen-Frank Limit of Onsager's Molecular Theory for Liquid Crystals

    Science.gov (United States)

    Liu, Yuning; Wang, Wei

    2018-03-01

    We study the relationship between Onsager's molecular theory, which involves the effects of nonlocal molecular interactions and the Oseen-Frank theory for nematic liquid crystals. Under the molecular setting, we prove the existence of global minimizers for the generalized Onsager's free energy, subject to a nonlocal boundary condition which prescribes the second moment of the number density function near the boundary. Moreover, when the re-scaled interaction distance tends to zero, the global minimizers will converge to a uniaxial distribution predicted by a minimizing harmonic map. This is achieved through the investigations of the compactness property and the boundary behaviors of the corresponding second moments. A similar result is established for critical points of the free energy that fulfill a natural energy bound.

  10. Calorimetric features of release of plastic deformation induced internal stresses, and approach to equilibrium state on annealing of crystals and glasses

    Energy Technology Data Exchange (ETDEWEB)

    Johari, G.P., E-mail: joharig@mcmaster.ca

    2014-04-01

    Highlights: • Stress release in a glass occurs at a faster rate than structural relaxation. • Plastically-deformed glass would show two exothermic minima, and no glass transition. • Enthalpy matching procedure would yield an inaccurate fictive temperature. • Complex heat capacity may distinguish plastically-deformed from quench-formed glass. - Abstract: Plastic deformation of crystals and glasses produces internal strains (stresses), which change their energy and other thermodynamic properties. On annealing, these stresses decrease at a rate faster than the structure relaxes toward the equilibrium state. Mechanism of such relaxations in crystals differs from that in glasses and it also differs for glasses of different types. In all cases, the energy related properties decrease with time isothermally and on heating, resembling the structure relaxation of a stress-free glass. We consider these features and argue that kinetics of enthalpy loss with time yields the rate constants of the stress release and of the structure change, and not the viscosity determining α-relaxation time. Since thermal cycling does not recover the enthalpy from internal stresses, a glass with stresses has neither a glass-softening temperature, T{sub g}, nor a fictive temperature, T{sub f}. Plastic deformation would not rejuvenate a physically aged glass to the properties of its un-aged state. The Prigogine–Defay ratio can be extended to all T{sub f}s, and used to investigate the effect of distribution of relaxation times on its value, but it can not be defined for an internally stressed glass. After discussing the effects of annealing on the heat capacity and DSC scans, we conclude that on slow heating, glass with deformation-induced stresses would show two exothermic minima, and normal glass would show only one such minimum. Temperature-modulated scanning calorimetry would also distinguish an internally stressed glass from an equally high-enthalpy, stress-free glass. Enthalpy

  11. Study of plastic deformation peculiarities in CdS single crystals within the temperature range of 25 to 300 deg C

    International Nuclear Information System (INIS)

    Bulatova, T.M.

    1990-01-01

    By the method of stress relaxation dependences of platic deformation rate on effective strain in CdS monocrystals for the temperatures of 25-300 deg C both in the darkness and in the light are obtained. In the range of the temperatures up to 150 deg C deformation activation energy is determined, which correlates with the value of point defect diffusion activation energy in the crystal. Anomalous temperature dependence of plastic deformation rate, i.e. its decrease with the temperature increase in the range of 150-300 deg C is detected

  12. Quantum theory of scattering of channeled electrons and positrons in a crystal

    International Nuclear Information System (INIS)

    Bazylev, V.A.; Goloviznin, V.V.

    1982-01-01

    The quantum theory of elastic scattering of electrons and positrons on plane or axial channeling in a thin crystal is developed. The role of coherent (without phonon excitation) and incoherent scattering by atoms of the plane (chain) is investigated. It is shown that incoherent scattering which leads to dechanneling cannot be reduced to scattering by an isolated atom. Allowance for ordered arrangement of the atoms in the plane (chain) of the crystal leads to suppression of the motion levels. It is also shown that on movement of a particle along the plane in directions strongly differing from those of the principal axes, the scattering is incoherent and is determined by thermal vibrations of the nuclei. As the direction of the particle momentum approaches those of the principal axes, the role of coherent scattering without recoil by the crystal lattice nuclei increases and may become dicisive. The probability of large- angle scattering increases relatively in this case. Under certain conditions coherent scattering may become resonant [ru

  13. To the theory of X-ray and electron dynamic scattering in defect-containing crystals

    International Nuclear Information System (INIS)

    Chukhovskij, F.N.

    1982-01-01

    The novel approach to the X-ray and electron dynamic scattering theory based on the dynamic equations ''in the dispersion surface representation'' is formulated. The formally exact solution of two-wave diffraction scattering problem is obtained using the scattering matrix, the obvious expression for which is found. The general formulae describing the plane wave diffraction scattering in absorbing crystals in the weak distortion range has been obtained. The formulae allows one to determine the total change sign of the displacement function Δα(x,y)=2πg vectorx(R vector (r vector) 1 -R vector(r vector) 2 ) on the base of the known sign of the mean deflection magnitude in a crystal as a whole from the exact Bragg position (g vector - the inverse lattice vector, R vector - the displacement field vector, t - the crystal thickness, R vector(r vector) 1 =R vector (r) ar z=t, R vector(r vector) 2 =R(r) at z=0). In the quasiclassical approximation the formation of the diffraction image of a dislocation positioned in such a way that the dislocation axis is parallel to the diffraction reflection vector is considered for the incident plane and spherical waves

  14. Why do ultrasoft repulsive particles cluster and crystallize? Analytical results from density-functional theory.

    Science.gov (United States)

    Likos, Christos N; Mladek, Bianca M; Gottwald, Dieter; Kahl, Gerhard

    2007-06-14

    We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive pair potentials with oscillating Fourier transforms. Subsequently, we prove the validity of a bilinear, random-phase density functional for arbitrary inhomogeneous phases of the same systems. On the basis of this functional, we calculate analytically the freezing parameters of the latter. We demonstrate explicitly that the stable crystals feature a lattice constant that is independent of density and whose value is dictated by the position of the negative minimum of the Fourier transform of the pair potential. This property is equivalent with the existence of clusters, whose population scales proportionally to the density. We establish that regardless of the form of the interaction potential and of the location on the freezing line, all cluster crystals have a universal Lindemann ratio Lf=0.189 at freezing. We further make an explicit link between the aforementioned density functional and the harmonic theory of crystals. This allows us to establish an equivalence between the emergence of clusters and the existence of negative Fourier components of the interaction potential. Finally, we make a connection between the class of models at hand and the system of infinite-dimensional hard spheres, when the limits of interaction steepness and space dimension are both taken to infinity in a particularly described fashion.

  15. Aspects of calcium oxalate crystallization: theory, in vitro studies, and in vivo implementation.

    Science.gov (United States)

    Rodgers, A

    1999-11-01

    There are three main approaches to urolithiasis research: theory, basic science, and clinical implementation. Although each approach has yielded meaningful results, there does not appear to be complete synergy between them. This article examines these approaches as they pertain to urinary calcium oxalate crystallization processes. Theoretical calculations were performed to examine the role of oxalate concentration on calcium oxalate supersaturation. The effects of magnesium, citrate, and combinations thereof on calcium oxalate crystallization kinetics were examined in a mixed suspension, mixed product removal crystallizer. Finally, male volunteers were given supplements of calcium alone and binary combinations of calcium, magnesium, and citrate to investigate their effects on the urinary supersaturation of calcium oxalate. Calculations showed that oxalate is 23 times more potent than calcium in its effect on the supersaturation of calcium oxalate. In the in vitro experiments, magnesium and citrate reduced the growth and nucleation kinetics as well as the supersaturation. In combination, these two components were more effective than the individual components in reducing the growth rate and the supersaturation. All of the supplements favorably altered the kinetic and thermodynamic risk factors. Calcium was the most effective in reducing the urinary excretion of oxalate. Articulation of these three approaches is essential for the meaningful investigation and understanding of urolithiasis.

  16. Determination of post-shakedown quantities of a pipe bend via the simplified theory of plastic zones compared with load history dependent incremental analysis

    Science.gov (United States)

    Vollrath, Bastian; Hübel, Hartwig

    2018-01-01

    The Simplified Theory of Plastic Zones (STPZ) may be used to determine post-shakedown quantities such as strain ranges and accumulated strains at plastic or elastic shakedown. The principles of the method are summarized. Its practical applicability is shown by the example of a pipe bend subjected to constant internal pressure along with cyclic in-plane bending or/and cyclic radial temperature gradient. The results are compared with incremental analyses performed step-by-step throughout the entire load history until the state of plastic shakedown is achieved.

  17. Crystal plasticity in Cu damascene interconnect lines undergoing electromigration as revealed by synchrotron x-ray microdiffraction

    Science.gov (United States)

    Budiman, A. S.; Nix, W. D.; Tamura, N.; Valek, B. C.; Gadre, K.; Maiz, J.; Spolenak, R.; Patel, J. R.

    2006-06-01

    Plastic deformation was observed in damascene Cu interconnect test structures during an in situ electromigration experiment and before the onset of visible microstructural damage (voiding, hillock formation). We show here, using a synchrotron technique of white beam x-ray microdiffraction, that the extent of this electromigration-induced plasticity is dependent on the linewidth. In wide lines, plastic deformation manifests itself as grain bending and the formation of subgrain structures, while only grain rotation is observed in the narrower lines. The deformation geometry leads us to conclude that dislocations introduced by plastic flow lie predominantly in the direction of electron flow and may provide additional easy paths for the transport of point defects. Since these findings occur long before any observable voids or hillocks are formed, they may have direct bearing on the final failure stages of electromigration.

  18. The effect of nanoscratching direction on the plastic deformation and surface morphology of InP crystals

    Energy Technology Data Exchange (ETDEWEB)

    Huang, J. Y.; Ponce, F. A. [Department of Physics, Arizona State University, Tempe, Arizona 85287-1504 (United States); Caldas, P. G.; Prioli, R. [Departamento de Física, Pontificia Universidade Católica do Rio de Janeiro, Marques de São Vicente 225, Rio de Janeiro, 22453-900 Rio de Janeiro (Brazil); Almeida, C. M. [Divisão de Metrologia de Materiais, Instituto Nacional de Metrologia, Qualidade e Technología (INMETRO), Duque de Caxias, Rio de Janeiro 25250-020 (Brazil)

    2013-11-28

    The microstructure of (001) InP crystals scratched with a sharp diamond tip depends strongly on the scratching direction. The scratch surface is found to conform to the radius of curvature of the tip (∼60 nm) by the formation of atomic crystal steps produced by dislocation glide along (111) planes. 〈110〉 scratches lead to coherent local crystal lattice movement and rotation causing deep dislocation propagation into the crystal and irregular pileups at the sides of the scratch surface. 〈100〉 scratches lead to incoherent lattice movement causing dislocation locking that inhibits their propagation and results in regular pileups.

  19. Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Grimme, Stefan

    2014-01-01

    We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

  20. A theory of loop formation and elimination by spike timing-dependent plasticity

    Directory of Open Access Journals (Sweden)

    James Kozloski

    2010-03-01

    Full Text Available We show that the local Spike Timing-Dependent Plasticity (STDP rule has the effect of regulating the trans-synaptic weights of loops of any length within a simulated network of neurons. We show that depending on STDP's polarity, functional loops are formed or eliminated in networks driven to normal spiking conditions by random, partially correlated inputs, where functional loops comprise synaptic weights that exceed a non-zero threshold. We further prove that STDP is a form of loop-regulating plasticity for the case of a linear network driven by noise. Thus a notable local synaptic learning rule makes a specific prediction about synapses in the brain in which standard STDP is present: that under normal spiking conditions, they should participate in predominantly feed-forward connections at all scales. Our model implies that any deviations from this prediction would require a substantial modification to the hypothesized role for standard STDP. Given its widespread occurrence in the brain, we predict that STDP could also regulate long range functional loops among individual neurons across all brain scales, up to, and including, the scale of global brain network topology.

  1. Existence of localizing solutions in plasticity via the geometric singular perturbation theory

    KAUST Repository

    Lee, Min-Gi; Tzavaras, Athanasios

    2017-01-01

    system has fast and slow time scales, forming a singularly perturbed problem. Geometric singular perturbation theory is applied to this problem to achieve an invariant surface. The flow on the invariant surface is analyzed via the Poincaré

  2. Study of 3-D stress development in parent and twin pairs of a hexagonal close-packed polycrystal: Part II – crystal plasticity finite element modeling

    International Nuclear Information System (INIS)

    Abdolvand, Hamidreza; Majkut, Marta; Oddershede, Jette; Wright, Jonathan P.; Daymond, Mark R.

    2015-01-01

    Stress heterogeneity within each individual grain of polycrystalline Zircaloy-2 is studied using a crystal plasticity finite element (CPFE) model. For this purpose, the weighted Voronoi tessellation method is used to construct 3D geometries of more than 2600 grains based on their center-of-mass positions and volumes as measured by three-dimensional X-ray diffraction (3DXRD) microscopy. The constructed microstructure is meshed with different element densities and for different numbers of grains. Then a selected group of twin and parent pairs are studied. It is shown that the measured average stress for each grain from the 3DXRD experiment is within the stress variation zone of the grain modeled in the CPFE simulation. Also, the CPFE average stress calculation for each grain is in good agreement with the measured average stress values. It is shown that upon considering the stress variations within each grain, stresses in the parent and twin are quite different if they are plotted in the global coordinate system. However, if the stress tensor is rotated into the local coordinate system of the twin habit plane, all the stress components averaged over the presented population are close, except for the shear acting on the twin plane and the transverse stress. This result is significant as it provides information needed to model such parent-twin interactions in crystal plasticity codes

  3. Calculating the dielectric anisotropy of nematic liquid crystals: a reinvestigation of the Maier–Meier theory

    International Nuclear Information System (INIS)

    Ran, Zhang; Jun, He; Zeng-Hui, Peng; Li, Xuan

    2009-01-01

    This paper investigates the average dielectric permittivity (ε-bar ) in the Maier–Meier theory for calculating the dielectric anisotropy (Δε) of nematic liquid crystals. For the reason that ε-bar of nematics has the same expression as the dielectric permittivity of the isotropic state, the Onsager equation for isotropic dielectric was used to calculate it. The computed ε-bar shows reasonable agreement with the results of the numerical methods used in the literature. Molecular parameters, such as the polarizability and its anisotropy, the dipole moment and its angle with the molecular long axis, were taken from semi-empirical quantum chemistry (MOCPAC/AM1) modeling. The calculated values of Δε according to the Maier–Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents. (condensed matter: structure, thermal and mechanical properties)

  4. A harmonic transition state theory model for defect initiation in crystals

    International Nuclear Information System (INIS)

    Delph, T J; Cao, P; Park, H S; Zimmerman, J A

    2013-01-01

    We outline here a model for the initiation of defects in crystals based upon harmonic transition state theory (hTST). This model combines a previously developed model for zero-temperature defect initiation with a multi-dimensional hTST model that is capable of accurately predicting the effects of temperature and loading rate upon defect initiation. The model has several features that set it apart from previous efforts along these lines, most notably a straightforward method of determining the energy barrier between adjacent equilibrium states that does not depend upon a priori information concerning the nature of the defect. We apply the model to two examples, triaxial stretching of a perfect fcc crystal and nanoindentation of a gold substrate. Very good agreement is found between the predictions of the model and independent molecular dynamics (MD) simulations. Among other things, the model predicts a strong dependence of the defect initiation behavior upon the loading parameter. A very attractive feature of this model is that it is valid for arbitrarily slow loading rates, in particular loading rates achievable in the laboratory, and suffers from none of the limitations in this regard inherent in MD simulations. (paper)

  5. Adaptation, plasticity, and extinction in a changing environment: towards a predictive theory.

    Directory of Open Access Journals (Sweden)

    Luis-Miguel Chevin

    2010-04-01

    Full Text Available Many species are experiencing sustained environmental change mainly due to human activities. The unusual rate and extent of anthropogenic alterations of the environment may exceed the capacity of developmental, genetic, and demographic mechanisms that populations have evolved to deal with environmental change. To begin to understand the limits to population persistence, we present a simple evolutionary model for the critical rate of environmental change beyond which a population must decline and go extinct. We use this model to highlight the major determinants of extinction risk in a changing environment, and identify research needs for improved predictions based on projected changes in environmental variables. Two key parameters relating the environment to population biology have not yet received sufficient attention. Phenotypic plasticity, the direct influence of environment on the development of individual phenotypes, is increasingly considered an important component of phenotypic change in the wild and should be incorporated in models of population persistence. Environmental sensitivity of selection, the change in the optimum phenotype with the environment, still crucially needs empirical assessment. We use environmental tolerance curves and other examples of ecological and evolutionary responses to climate change to illustrate how these mechanistic approaches can be developed for predictive purposes.

  6. An elastic-visco-plastic damage model: from theory to application

    International Nuclear Information System (INIS)

    Wang, X.C.; Habraken, A.M.

    1996-01-01

    An energy-based two-variable damage theory is applied to Bodner's model. It gives an elastic-viscoplastic damage model. Some theoretical details are described in this paper. The parameters identification procedure is discussed and a complete set of parameters for an aluminium is presented. Numerical modelling of the laboratory tests are used to validate the model. An industrial aeronautic rod fabrication process is simulated and some numerical results are presented in this paper. (orig.)

  7. The radial-hedgehog solution in Landau–de Gennes' theory for nematic liquid crystals

    KAUST Repository

    MAJUMDAR, APALA

    2011-09-06

    We study the radial-hedgehog solution in a three-dimensional spherical droplet, with homeotropic boundary conditions, within the Landau-de Gennes theory for nematic liquid crystals. The radial-hedgehog solution is a candidate for a global Landau-de Gennes minimiser in this model framework and is also a prototype configuration for studying isolated point defects in condensed matter physics. The static properties of the radial-hedgehog solution are governed by a non-linear singular ordinary differential equation. We study the analogies between Ginzburg-Landau vortices and the radial-hedgehog solution and demonstrate a Ginzburg-Landau limit for the Landau-de Gennes theory. We prove that the radial-hedgehog solution is not the global Landau-de Gennes minimiser for droplets of finite radius and sufficiently low temperatures and prove the stability of the radial-hedgehog solution in other parameter regimes. These results contain quantitative information about the effect of geometry and temperature on the properties of the radial-hedgehog solution and the associated biaxial instabilities. © Copyright Cambridge University Press 2011.

  8. Understanding the electron-phonon interaction in polar crystals: Perspective presented by the vibronic theory

    Science.gov (United States)

    Pishtshev, A.; Kristoffel, N.

    2017-05-01

    We outline our novel results relating to the physics of the electron-TO-phonon (el-TO-ph) interaction in a polar crystal. We explained why the el-TO-ph interaction becomes effectively strong in a ferroelectric, and showed how the electron density redistribution establishes favorable conditions for soft-behavior of the long-wavelength branch of the active TO vibration. In the context of the vibronic theory it has been demonstrated that at the macroscopic level the interaction of electrons with the polar zone-centre TO phonons can be associated with the internal long-range dipole forces. Also we elucidated a methodological issue of how local field effects are incorporated within the vibronic theory. These result provided not only substantial support for the vibronic mechanism of ferroelectricity but also presented direct evidence of equivalence between vibronic and the other lattice dynamics models. The corresponding comparison allowed us to introduce the original parametrization for constants of the vibronic interaction in terms of key material constants. The applicability of the suggested formula has been tested for a wide class of polar materials.

  9. The radial-hedgehog solution in Landau–de Gennes' theory for nematic liquid crystals

    KAUST Repository

    MAJUMDAR, APALA

    2011-01-01

    We study the radial-hedgehog solution in a three-dimensional spherical droplet, with homeotropic boundary conditions, within the Landau-de Gennes theory for nematic liquid crystals. The radial-hedgehog solution is a candidate for a global Landau-de Gennes minimiser in this model framework and is also a prototype configuration for studying isolated point defects in condensed matter physics. The static properties of the radial-hedgehog solution are governed by a non-linear singular ordinary differential equation. We study the analogies between Ginzburg-Landau vortices and the radial-hedgehog solution and demonstrate a Ginzburg-Landau limit for the Landau-de Gennes theory. We prove that the radial-hedgehog solution is not the global Landau-de Gennes minimiser for droplets of finite radius and sufficiently low temperatures and prove the stability of the radial-hedgehog solution in other parameter regimes. These results contain quantitative information about the effect of geometry and temperature on the properties of the radial-hedgehog solution and the associated biaxial instabilities. © Copyright Cambridge University Press 2011.

  10. On the formulation of higher gradient single and polycrystal plasticity

    International Nuclear Information System (INIS)

    Menzel, A.; Steinmann, P.

    1998-01-01

    This contribution aims in a geometrically linear formulation of higher gradient plasticity of single and polycrystalline material based on the continuum theory of dislocations and incompatibilities. Thereby, general continuum dislocation densities and incompatibilities are introduced from the viewpoint of continuum mechanics by considering the spatial closure failure of arbitrary line integrals of the displacement differential. Then these findings are translated to the plastic parts of the displacement gradient, the so called plastic distortion, and the plastic strain, respectively, within an elasto-plastic solid thus defining tensor fields of plastic dislocation densities and plastic incompatibilities. Next, in the case of single crystalline material the plastic dislocation density and in the case of polycrystalline material the plastic incompatibility are considered within the exploitation of the thermodynamical principle of positive dissipation. As a result, a phenomenological but physically motivated description of hardening is obtained, which incorporates for single crystals second spatial derivatives of the plastic deformation gradient and for polycrystals fourth spatial derivatives of the plastic strains into the yield condition. Moreover, these modifications mimic the characteristic structure of kinematic hardening, whereby the backstress obeys a nonlocal evolution law. (orig.)

  11. Excessive sensitivity of momentum densities to crystal potentials as a reason for difficulties in verifying positron enhancement theories

    International Nuclear Information System (INIS)

    Sormann, H.

    2001-01-01

    The excessive sensitivity of the momentum densities of electron-positron annihilation pairs (MDAP) to crystal potentials found in this study severely deteriorates a possibility to use a comparison between theoretical and experimental MDAP results as a criterion for the legitimacy of electron-positron interaction theories. Illustrative examples are given. (orig.)

  12. Density functional theory for prediction of far-infrared vibrational frequencies: molecular crystals of astrophysical interest

    Science.gov (United States)

    Ennis, C.; Auchettl, R.; Appadoo, D. R. T.; Robertson, E. G.

    2017-11-01

    Solid-state density functional theory code has been implemented for the structure optimization of crystalline methanol, acetaldehyde and acetic acid and for the calculation of infrared frequencies. The results are compared to thin film spectra obtained from low-temperature experiments performed at the Australian Synchrotron. Harmonic frequency calculations of the internal modes calculated at the B3LYP-D3/m-6-311G(d) level shows higher deviation from infrared experiment than more advanced theory applied to the gas phase. Importantly for the solid-state, the simulation of low-frequency molecular lattice modes closely resembles the observed far-infrared features after application of a 0.92 scaling factor. This allowed experimental peaks to be assigned to specific translation and libration modes, including acetaldehyde and acetic acid lattice features for the first time. These frequency calculations have been performed without the need for supercomputing resources that are required for large molecular clusters using comparable levels of theory. This new theoretical approach will find use for the rapid characterization of intermolecular interactions and bonding in crystals, and the assignment of far-infrared spectra for crystalline samples such as pharmaceuticals and molecular ices. One interesting application may be for the detection of species of prebiotic interest on the surfaces of Kuiper-Belt and Trans-Neptunian Objects. At such locations, the three small organic molecules studied here could reside in their crystalline phase. The far-infrared spectra for their low-temperature solid phases are collected under planetary conditions, allowing us to compile and assign their most intense spectral features to assist future far-infrared surveys of icy Solar system surfaces.

  13. Origin of dislocation luminescence centers and their reorganization in p-type silicon crystal subjected to plastic deformation and high temperature annealing.

    Science.gov (United States)

    Pavlyk, Bohdan; Kushlyk, Markiyan; Slobodzyan, Dmytro

    2017-12-01

    Changes of the defect structure of silicon p-type crystal surface layer under the influence of plastic deformation and high temperature annealing in oxygen atmosphere were investigated by deep-level capacitance-modulation spectroscopy (DLCMS) and IR spectroscopy of molecules and atom vibrational levels. Special role of dislocations in the surface layer of silicon during the formation of its energy spectrum and rebuilding the defective structure was established. It is shown that the concentration of linear defects (N ≥ 10 4  cm -2 ) enriches surface layer with electrically active complexes (dislocation-oxygen, dislocation-vacancy, and dislocation-interstitial atoms of silicon) which are an effective radiative recombination centers.

  14. Study of 3-D stress development in parent and twin pairs of a hexagonal close-packed polycrystal: Part II - Crystal plasticity finite element modeling

    DEFF Research Database (Denmark)

    Abdolvand, Hamidreza; Majkut, Marta; Oddershede, Jette

    2015-01-01

    for each grain from the 3DXRD experiment is within the stress variation zone of the grain modeled in the CPFE simulation. Also, the CPFE average stress calculation for each grain is in good agreement with the measured average stress values. It is shown that upon considering the stress variations within......Stress heterogeneity within each individual grain of polycrystalline Zircaloy-2 is studied using a crystal plasticity finite element (CPFE) model. For this purpose, the weighted Voronoi tessellation method is used to construct 3D geometries of more than 2600 grains based on their center......-of-mass positions and volumes as measured by three-dimensional X-ray diffraction (3DXRD) microscopy. The constructed microstructure is meshed with different element densities and for different numbers of grains. Then a selected group of twin and parent pairs are studied. It is shown that the measured average stress...

  15. Self-assembled hybrid materials based on conjugated polymers and semiconductors nano-crystals for plastic solar cells

    International Nuclear Information System (INIS)

    Girolamo, J. de

    2007-11-01

    This work is devoted to the elaboration of self-assembled hybrid materials based on poly(3- hexyl-thiophene) and CdSe nano-crystals for photovoltaic applications. For that, complementary molecular recognition units were introduced as side chain groups on the polymer and at the nano-crystals' surface. Diamino-pyrimidine groups were introduced by post-functionalization of a precursor copolymer, namely poly(3-hexyl-thiophene-co-3- bromo-hexyl-thiophene) whereas thymine groups were introduced at the nano-crystals' surface by a ligand exchange reaction with 1-(6-mercapto-hexyl)thymine. However, due to their different solubility, the mixing of the two components by solution processes is difficult. A 'one-pot' procedure was developed, but this method led to insoluble aggregates without control of the hybrid composition. To overcome the solubility problem, the layer-by-layer method was used to prepare the films. This method allows a precise control of the deposition process. Experimental parameters were tested in order to evaluate their impact on the resulting film. The films morphology was investigated by microscopy and X-Ray diffraction techniques. These analyses reveal an interpenetrated structure of nano-crystals within the polymer matrix rather than a multilayered structure. Electrochemical and spectro electrochemical studies were performed on the hybrid material deposited by the LBL process. Finally the materials were tested in a solar cell configuration and the I=f(V) curves reveals a clear photovoltaic behaviour. (author)

  16. Efficient green luminescence of terbium oxalate crystals: A case study with Judd-Ofelt theory and single crystal structure analysis and the effect of dehydration on luminescence

    Science.gov (United States)

    Alexander, Dinu; Joy, Monu; Thomas, Kukku; Sisira, S.; Biju, P. R.; Unnikrishnan, N. V.; Sudarsanakumar, C.; Ittyachen, M. A.; Joseph, Cyriac

    2018-06-01

    Design and synthesis of Lanthanide based metal organic framework is a frontier area of research owing to their structural diversity enabling specific applications. The luminescence properties of rare earths, tuned by the structural features of Ln-MOFs are investigated extensively. Rare earth oxalates which can be synthesized in a facile method, ensuring the structural features of MOFs with excellent photoluminescence characteristics deserves much attention. This work is the first time report on the single crystal structure and Judd-Ofelt (JO) theoretical analysis - their correlation with the intense and sharp green luminescence of Terbium oxalate crystals. The intense green luminescence observed for Terbium oxalate crystals for a wide range of excitation from DUV to visible region despite the luminescence limiting factors are discussed. The absence of concentration quenching and lifting up of forbidden nature of f-f transitions, allowing direct excitation of Terbium ions is analysed with the help of JO theory and single crystal structure analysis. The JO analysis predicted the asymmetry of Terbium sites, allowing the electric dipole transitions and from the JO intensity parameters, promising spectroscopic parameters - emission cross section, branching ratio, gain band width and gain coefficient of the material were calculated. The single crystal structure analysis revealed the asymmetry of Tb sites and structure of Terbium oxalate is formed by the hydrogen bonded stacking of overlapped six Terbium membered rings connected by the oxalate ligands. The molecularly thick layers thus formed on the crystal surface are imaged by the atomic force microscopy. The presence of water channels in the structure and the effect of lattice water molecules on the luminescence intensity are also investigated.

  17. Development of a digital image correlation procedure adapted for kinematic measurements in polycrystals: application to the identification of crystal plasticity laws parameters

    International Nuclear Information System (INIS)

    Guery, Adrien

    2014-01-01

    A digital image correlation procedure adapted to kinematic measurements in polycrystals has been developed in this work to identify parameters of crystal plasticity laws. 2D kinematic measurements are performed on the surface of 316LN austenitic steel polycrystals from a sequence of images acquired using a Scanning Electron Microscope (SEM) during in-situ tensile tests for various mean grain sizes. To enable digital image correlation, a speckle adapted to the microscopic scale is deposited onto the specimen surface by a microlithography process. Spatial distortions resulting from both patterning and SEM imaging techniques are quantified. The knowledge of the microstructure at the surface by electron backscattered diffraction allows for kinematic measurements to be performed using an unstructured finite element mesh taking as support the grain or twin boundaries. This same mesh is then used for the simulation of each tensile test on the experimental microstructure with the measured nodal displacements prescribed as boundary conditions with their time evolution. Two local crystal plasticity laws are considered to simulate the observed strain heterogeneities, namely, the Meric-Cailletaud model and the DD-CFC law developed at EDF R and D. Comparisons between measurements and simulations are performed in terms of displacements, strains but also activated slip systems. Last, an inverse identification method is proposed for the identification of the sought constitutive parameters based on both the local displacement fields and the material homogenized behavior. The parameters associated with isotropic hardening of Meric-Cailletaud law are thus identified for various mean grain sizes. It is also shown that some of the interaction parameters of slip systems can be estimated. (author)

  18. Crystal structures reveal metal-binding plasticity at the metallo-β-lactamase active site of PqqB from Pseudomonas putida

    Energy Technology Data Exchange (ETDEWEB)

    Tu, Xiongying; Latham, John A.; Klema, Valerie J.; Evans III, Robert L.; Li, Chao; Klinman, Judith P.; Wilmot, Carrie M. (UMM); (UCB)

    2017-08-19

    PqqB is an enzyme involved in the biosynthesis of pyrroloquinoline quinone and a distal member of the metallo-β-lactamase (MBL) superfamily. PqqB lacks two residues in the conserved signature motif HxHxDH that makes up the key metal-chelating elements that can bind up to two metal ions at the active site of MBLs and other members of its superfamily. Here, we report crystal structures of PqqB bound to Mn2+, Mg2+, Cu2+, and Zn2+. These structures demonstrate that PqqB can still bind metal ions at the canonical MBL active site. The fact that PqqB can adapt its side chains to chelate a wide spectrum of metal ions with different coordination features on a uniform main chain scaffold demonstrates its metal-binding plasticity. This plasticity may provide insights into the structural basis of promiscuous activities found in ensembles of metal complexes within this superfamily. Furthermore, PqqB belongs to a small subclass of MBLs that contain an additional CxCxxC motif that binds a structural Zn2+. Our data support a key role for this motif in dimerization.

  19. On the theory of critical currents and flux flow in superconductors by the mechanism of plastic deformation of the flux-line lattice

    International Nuclear Information System (INIS)

    Welch, D.O.

    1999-01-01

    In this paper the author will discuss how the nature of the stress state in the flux-line lattice (FLL) of superconductors arises from the distribution, density, geometry, and strength of pinning centers. Under certain conditions this stress causes the onset of plastic deformation in the FLL for values of the current density below that required for flux-flow by general depinning. He will describe an analytic framework, based on a theory of plasticity of the FLL, which describes the flux-flow characteristics, including the possibility of thermally-activated flow and flux creep

  20. Plasticity in older adults' theory of mind performance: the impact of motivation.

    Science.gov (United States)

    Zhang, Xin; Lecce, Serena; Ceccato, Irene; Cavallini, Elena; Zhang, Linfang; Chen, Tianyong

    2017-09-08

    Recently, motivation has been found to attenuate the age-related decline in Theory of Mind (ToM) performance (i.e. faux pas recognition). However, whether or not this effect could be generalized to other ToM tasks is still unknown. In the present study, we investigated whether and how motivation could enhance older adults' performance and reduce age differences in ToM tasks (Faux Pas vs. Animation task) that differ in familiarity. Following a previous paradigm, 171 Chinese adults (87 younger adults and 84 older adults) were recruited, and we experimentally manipulated the level of perceived closeness between participants and the experimenter before administering the ToM tasks in order to enhance participants' motivation. Results showed that, for the Faux Pas task, we replicated previous findings such that older adults under the enhanced motivation conditions performed equally well as younger adults. Conversely, for the Animation task, younger adults outperformed older adults, regardless of motivation. These results indicate that motivation can enhance older adults' performance in ToM tasks, however, this beneficial effect cannot be generalized across ToM tasks.

  1. Using NIF to Test Theories of High-Pressure, High-Rate Plastic Flow in Metals

    Science.gov (United States)

    Rudd, Robert E.; Arsenlis, A.; Cavallo, R. M.; Huntington, C. M.; McNaney, J. M.; Park, H. S.; Powell, P.; Prisbrey, S. T.; Remington, B. A.; Swift, D.; Wehrenberg, C. E.; Yang, L.

    2017-10-01

    Precisely controlled plasmas are playing key roles both as pump and probe in experiments to understand the strength of solid metals at high energy density (HED) conditions. In concert with theoretical advances, these experiments have enabled a predictive capability to model material strength at Mbar pressures and high strain rates. Here we describe multiscale strength models developed for tantalum starting with atomic bonding and extending up through the mobility of individual dislocations, the evolution of dislocation networks and so on until the ultimate material response at the scale of an experiment. Experiments at the National Ignition Facility (NIF) probe strength in metals ramp compressed to 1-8 Mbar. The model is able to predict 1 Mbar experiments without adjustable parameters. The combination of experiment and theory has shown that solid metals can behave significantly differently at HED conditions. We also describe recent studies of lead compressed to 3-5 Mbar. Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA273.

  2. Modeling variability in dendritic ice crystal backscattering cross sections at millimeter wavelengths using a modified Rayleigh–Gans theory

    International Nuclear Information System (INIS)

    Lu, Yinghui; Clothiaux, Eugene E.; Aydin, Kültegin; Botta, Giovanni; Verlinde, Johannes

    2013-01-01

    Using the Generalized Multi-particle Mie-method (GMM), Botta et al. (in this issue) [7] created a database of backscattering cross sections for 412 different ice crystal dendrites at X-, Ka- and W-band wavelengths for different incident angles. The Rayleigh–Gans theory, which accounts for interference effects but ignores interactions between different parts of an ice crystal, explains much, but not all, of the variability in the database of backscattering cross sections. Differences between it and the GMM range from −3.5 dB to +2.5 dB and are highly dependent on the incident angle. To explain the residual variability a physically intuitive iterative method was developed to estimate the internal electric field within an ice crystal that accounts for interactions between the neighboring regions within it. After modifying the Rayleigh–Gans theory using this estimated internal electric field, the difference between the estimated backscattering cross sections and those from the GMM method decreased to within 0.5 dB for most of the ice crystals. The largest percentage differences occur when the form factor from the Rayleigh–Gans theory is close to zero. Both interference effects and neighbor interactions are sensitive to the morphology of ice crystals. Improvements in ice-microphysical models are necessary to predict or diagnose internal structures within ice crystals to aid in more accurate interpretation of radar returns. Observations of the morphology of ice crystals are, in turn, necessary to guide the development of such ice-microphysical models and to better understand the statistical properties of ice crystal morphologies in different environmental conditions. -- Highlights: • Significant variability exists in radar backscattering cross sections of dendrites. • Source of variability depends upon detailed distribution of mass within dendrites. • The Rayleigh–Gans theory (RG) captures most of the variability. • Improving RG by estimating dendrite

  3. Self-consistent Maxwell-Bloch theory of quantum-dot-population switching in photonic crystals

    International Nuclear Information System (INIS)

    Takeda, Hiroyuki; John, Sajeev

    2011-01-01

    We theoretically demonstrate the population switching of quantum dots (QD's), modeled as two-level atoms in idealized one-dimensional (1D) and two-dimensional (2D) photonic crystals (PC's) by self-consistent solution of the Maxwell-Bloch equations. In our semiclassical theory, energy states of the electron are quantized, and electron dynamics is described by the atomic Bloch equation, while electromagnetic waves satisfy the classical Maxwell equations. Near a waveguide cutoff in a photonic band gap, the local electromagnetic density of states (LDOS) and spontaneous emission rates exhibit abrupt changes with frequency, enabling large QD population inversion driven by both continuous and pulsed optical fields. We recapture and generalize this ultrafast population switching using the Maxwell-Bloch equations. Radiative emission from the QD is obtained directly from the surrounding PC geometry using finite-difference time-domain simulation of the electromagnetic field. The atomic Bloch equations provide a source term for the electromagnetic field. The total electromagnetic field, consisting of the external input and radiated field, drives the polarization components of the atomic Bloch vector. We also include a microscopic model for phonon dephasing of the atomic polarization and nonradiative decay caused by damped phonons. Our self-consistent theory captures stimulated emission and coherent feedback effects of the atomic Mollow sidebands, neglected in earlier treatments. This leads to remarkable high-contrast QD-population switching with relatively modest (factor of 10) jump discontinuities in the electromagnetic LDOS. Switching is demonstrated in three separate models of QD's placed (i) in the vicinity of a band edge of a 1D PC, (ii) near a cutoff frequency in a bimodal waveguide channel of a 2D PC, and (iii) in the vicinity of a localized defect mode side coupled to a single-mode waveguide channel in a 2D PC.

  4. The theory of constraints applied in a manufacture CAD-CAM system in the industry Metalworking-plastic

    Directory of Open Access Journals (Sweden)

    Luis Juiña

    2017-06-01

    Full Text Available In the following project, the theory of constraints was applied in order to implement a manufacture CAD-CAM system into the metal mechanic industry processes of polymers injection and blown of polymers. The research showed that the manufacture of the mold with the engraving took 223,17 hours. In the workflow for the manufacture of the mold, a restriction was found in the outsource service of CNC. It took 120 hours of the whole process and represent the 51,47 % the total time of tooling manufacturing. There is also a constraint found in the design time. It was 60 hours that corresponds to 26,88 % of the overall time. In order to reduce the time, a modern system of design in 3D and CAM was established to improve the model process of design and manufacture. A simulation by computational resource was applied to the plastic. The design was changed from 2D to 3D. The implementation was focused in the design. A software was installed to improve the speed of modeling methods with reliable information. In the manufacture of molds, a new CNC machine was acquired with three simultaneous axes to eliminate the outsource service. By acquiring the design system, the working time was diminished in 79% and regarding to the CNC process, the working time was improved in 88%.

  5. Experiment and density functional theory analyses of GdTaO4 single crystal

    Science.gov (United States)

    Ding, Shoujun; Kinross, Ashlie; Wang, Xiaofei; Yang, Huajun; Zhang, Qingli; Liu, Wenpeng; Sun, Dunlu

    2018-05-01

    GdTaO4 is a type of excellent materials that can be used as scintillation, laser matrix as well as self-activated phosphor has generated significant interest. Whereas its band structure, electronic structure and optical properties are still need elucidation. To solve this intriguing problem, high-quality GdTaO4 single crystal (M-type) was grown successfully using Czochralski method. Its structure as well as optical properties was determined in experiment. Moreover, a systematic theoretical calculation based on the density function theory methods were performed on M-type and M‧-type GdTaO4 and their band structure, density of state as well as optical properties were obtained. Combine with the performed experiment results, the calculated results were proved with high reliability. Hence, the calculated results obtained in this work could provide a deep understanding of GdTaO4 material, which also useful for the further investigation on GdTaO4 material.

  6. Modelling of the plastic deformation and primary creep of metals coupled with DC in terms of the synthetic theory of irrecoverable deformation

    Science.gov (United States)

    Rusinko, Andrew; Varga, Peter

    2018-04-01

    The paper deals with modelling of the plastic and creep deformation of metals coupled with current. The passage of DC manifests itself in the increase in creep deformation and leads to primary creep time shortening. With plastic deformation, a short electric impulse results in the step-wise decrease of stress (stress-drop) on the stress-strain diagram. To catch these phenomena, we utilize the synthetic theory of recoverable deformation. The constitutive equation of this theory is supplemented by a term taking into account the intensity of DC. Further, we introduce DC intensity into the function governing transient creep. As a result, we predict the parameters of transient creep and calculate the stress-drop as a function of current intensity. The model results show good agreement with experimental data.

  7. Collective-pinning theory and the observed vortex dynamics in RBa2Cu3O7-δ crystals

    International Nuclear Information System (INIS)

    Perkins, G.K.; Caplin, A.D.

    1996-01-01

    We establish a framework for the analysis of magnetization data on high-temperature superconductor crystals that allows direct comparison with vortex-pinning theory. When the magnetization loops exhibit scaling behavior, as they do over a large part of the B-T plane for RBa 2 Cu 3 O 7-δ crystals, the effective pinning energy U eff has to contain power-law field dependences for the characteristic energy and current scales U 0 and J 0 ; these power-law exponents can be obtained directly from the data. Many regimes of collective-pinning (CP) theory do predict such power laws, but none yield exponents in agreement with those that are measured. The discrepancy appears to arise because U 0 is observed to decrease with B, in contrast to the CP predictions. copyright 1996 The American Physical Society

  8. Crystal plasticity in presence of great deformations and damages; Plasticite cristalline en presence de grandes deformations et d'endommagement

    Energy Technology Data Exchange (ETDEWEB)

    Musienko, A

    2005-03-15

    This work addresses several problems in the framework of crystal plasticity. Its main motivation is the development of a coupled approach able to account for the interaction between environment, inelastic deformation and damage in a zircaloy alloy used for the cladding tubes in nuclear power plants. A first study was previously made by O. Diard on the same subject, and a preliminary numerical procedure was developed for performing the simulation. Our purpose was to improve this first attempt, and to reach a quantitative agreement with the experimental data. The main modification to the initial model is a new geometrical representation of the 'grain boundary'. In fact, instead of having a special material for the grain boundary, we introduce a specific zone in each grain near the grain boundary. In this area, we still have the normal slip systems, corresponding to the grain it belongs to, but also specific systems to allow the boundary to slip and open. The resulting model (DOS) successfully represents damage, opening and sliding, and can be calibrated using experimental information on tubes submitted to complex load histories. A finite strain formulation is also provided. Finally, a model describing cleavage is in competition with intergranular damage, so that we are able to predict the transition from intergranular to transgranular cracking. These new features are implemented using a robust integration algorithm in the finite element code Zebulon. A simulation of stress corrosion cracking of Zircaloy tubes in iodine environment (which appears as a result of pellet-cladding interaction in the core of nuclear pressurized-water reactors) is proposed. The predictions of the model are in good agreement with the experimental data describing the crack propagation rate. The following points are obtained as sub-products of the study: 1)Elasticity, J2 plasticity, crystal plasticity, and the DOS model are successively studied, in the framework of small perturbation

  9. Tree Morphologic Plasticity Explains Deviation from Metabolic Scaling Theory in Semi-Arid Conifer Forests, Southwestern USA.

    Directory of Open Access Journals (Sweden)

    Tyson L Swetnam

    Full Text Available A significant concern about Metabolic Scaling Theory (MST in real forests relates to consistent differences between the values of power law scaling exponents of tree primary size measures used to estimate mass and those predicted by MST. Here we consider why observed scaling exponents for diameter and height relationships deviate from MST predictions across three semi-arid conifer forests in relation to: (1 tree condition and physical form, (2 the level of inter-tree competition (e.g. open vs closed stand structure, (3 increasing tree age, and (4 differences in site productivity. Scaling exponent values derived from non-linear least-squares regression for trees in excellent condition (n = 381 were above the MST prediction at the 95% confidence level, while the exponent for trees in good condition were no different than MST (n = 926. Trees that were in fair or poor condition, characterized as diseased, leaning, or sparsely crowned had exponent values below MST predictions (n = 2,058, as did recently dead standing trees (n = 375. Exponent value of the mean-tree model that disregarded tree condition (n = 3,740 was consistent with other studies that reject MST scaling. Ostensibly, as stand density and competition increase trees exhibited greater morphological plasticity whereby the majority had characteristically fair or poor growth forms. Fitting by least-squares regression biases the mean-tree model scaling exponent toward values that are below MST idealized predictions. For 368 trees from Arizona with known establishment dates, increasing age had no significant impact on expected scaling. We further suggest height to diameter ratios below MST relate to vertical truncation caused by limitation in plant water availability. Even with environmentally imposed height limitation, proportionality between height and diameter scaling exponents were consistent with the predictions of MST.

  10. Tree Morphologic Plasticity Explains Deviation from Metabolic Scaling Theory in Semi-Arid Conifer Forests, Southwestern USA.

    Science.gov (United States)

    Swetnam, Tyson L; O'Connor, Christopher D; Lynch, Ann M

    2016-01-01

    A significant concern about Metabolic Scaling Theory (MST) in real forests relates to consistent differences between the values of power law scaling exponents of tree primary size measures used to estimate mass and those predicted by MST. Here we consider why observed scaling exponents for diameter and height relationships deviate from MST predictions across three semi-arid conifer forests in relation to: (1) tree condition and physical form, (2) the level of inter-tree competition (e.g. open vs closed stand structure), (3) increasing tree age, and (4) differences in site productivity. Scaling exponent values derived from non-linear least-squares regression for trees in excellent condition (n = 381) were above the MST prediction at the 95% confidence level, while the exponent for trees in good condition were no different than MST (n = 926). Trees that were in fair or poor condition, characterized as diseased, leaning, or sparsely crowned had exponent values below MST predictions (n = 2,058), as did recently dead standing trees (n = 375). Exponent value of the mean-tree model that disregarded tree condition (n = 3,740) was consistent with other studies that reject MST scaling. Ostensibly, as stand density and competition increase trees exhibited greater morphological plasticity whereby the majority had characteristically fair or poor growth forms. Fitting by least-squares regression biases the mean-tree model scaling exponent toward values that are below MST idealized predictions. For 368 trees from Arizona with known establishment dates, increasing age had no significant impact on expected scaling. We further suggest height to diameter ratios below MST relate to vertical truncation caused by limitation in plant water availability. Even with environmentally imposed height limitation, proportionality between height and diameter scaling exponents were consistent with the predictions of MST.

  11. Predicting the 3D fatigue crack growth rate of small cracks using multimodal data via Bayesian networks: In-situ experiments and crystal plasticity simulations

    Science.gov (United States)

    Rovinelli, Andrea; Sangid, Michael D.; Proudhon, Henry; Guilhem, Yoann; Lebensohn, Ricardo A.; Ludwig, Wolfgang

    2018-06-01

    Small crack propagation accounts for most of the fatigue life of engineering structures subject to high cycle fatigue loading conditions. Determining the fatigue crack growth rate of small cracks propagating into polycrystalline engineering alloys is critical to improving fatigue life predictions, thus lowering cost and increasing safety. In this work, cycle-by-cycle data of a small crack propagating in a beta metastable titanium alloy is available via phase and diffraction contrast tomography. Crystal plasticity simulations are used to supplement experimental data regarding the micromechanical fields ahead of the crack tip. Experimental and numerical results are combined into a multimodal dataset and sampled utilizing a non-local data mining procedure. Furthermore, to capture the propensity of body-centered cubic metals to deform according to the pencil-glide model, a non-local driving force is postulated. The proposed driving force serves as the basis to construct a data-driven probabilistic crack propagation framework using Bayesian networks as building blocks. The spatial correlation between the postulated driving force and experimental observations is obtained by analyzing the results of the proposed framework. Results show that the above correlation increases proportionally to the distance from the crack front until the edge of the plastic zone. Moreover, the predictions of the propagation framework show good agreement with experimental observations. Finally, we studied the interaction of a small crack with grain boundaries (GBs) utilizing various slip transmission criteria, revealing the tendency of a crack to cross a GB by propagating along the slip directions minimizing the residual Burgers vector within the GB.

  12. Electric double-layer capacitors with tea waste derived activated carbon electrodes and plastic crystal based flexible gel polymer electrolytes

    Science.gov (United States)

    Suleman, M.; Deraman, M.; Othman, M. A. R.; Omar, R.; Hashim, M. A.; Basri, N. H.; Nor, N. S. M.; Dolah, B. N. M.; Hanappi, M. F. Y. M.; Hamdan, E.; Sazali, N. E. S.; Tajuddin, N. S. M.; Jasni, M. R. M.

    2016-08-01

    We report a novel configuration of symmetrical electric double-layer capacitors (EDLCs) comprising a plastic crystalline succinonitrile (SN) based flexible polymer gel electrolyte, incorporated with sodium trifluoromethane sulfonate (NaTf) immobilised in a host polymer poly (vinylidine fluoride-co-hexafluoropropylene) (PVdF-HFP). The cost-effective activated carbon powder possessing a specific surface area (SSA) of ~ 1700 m2g-1 containing a large proportion of meso-porosity has been derived from tea waste to use as supercapacitor electrodes. The high ionic conductivity (~3.6×10-3 S cm-1 at room temperature) and good electrochemical stability render the gel polymer electrolyte film a suitable candidate for the fabrication of EDLCs. The performance of the EDLCs has been tested by electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV), and galvanostatic charge-discharge studies. The performance of the EDLC cell is found to be promising in terms of high values of specific capacitance (~270 F g-1), specific energy (~ 36 Wh kg-1), and power density (~ 33 kW kg-1).

  13. Electric double-layer capacitors with tea waste derived activated carbon electrodes and plastic crystal based flexible gel polymer electrolytes

    International Nuclear Information System (INIS)

    Suleman, M; Deraman, M; Othman, M A R; Omar, R; Basri, N H; Nor, N S M; Dolah, B N M; Hanappi, M F Y M; Hamdan, E; Sazali, N E S; Tajuddin, N S M; Jasni, M R M; Hashim, M A

    2016-01-01

    We report a novel configuration of symmetrical electric double-layer capacitors (EDLCs) comprising a plastic crystalline succinonitrile (SN) based flexible polymer gel electrolyte, incorporated with sodium trifluoromethane sulfonate (NaTf) immobilised in a host polymer poly (vinylidine fluoride-co-hexafluoropropylene) (PVdF-HFP). The cost-effective activated carbon powder possessing a specific surface area (SSA) of ∼ 1700 m 2 g -1 containing a large proportion of meso-porosity has been derived from tea waste to use as supercapacitor electrodes. The high ionic conductivity (∼3.6×10 -3 S cm -1 at room temperature) and good electrochemical stability render the gel polymer electrolyte film a suitable candidate for the fabrication of EDLCs. The performance of the EDLCs has been tested by electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV), and galvanostatic charge-discharge studies. The performance of the EDLC cell is found to be promising in terms of high values of specific capacitance (∼270 F g -1 ), specific energy (∼ 36 Wh kg -1 ), and power density (∼ 33 kW kg -1 ). (paper)

  14. High-rate supercapacitive performance of GO/r-GO electrodes interfaced with plastic-crystal-based flexible gel polymer electrolyte

    International Nuclear Information System (INIS)

    Suleman, Mohd; Kumar, Yogesh; Hashmi, S.A.

    2015-01-01

    We report the performance of symmetrical electric double layer capacitors (EDLCs) fabricated with graphene oxide (GO) and reduced graphene oxide (r-GO) electrodes, and plastic crystal based flexible gel polymer electrolyte (GPE) film. The GPE, comprising the solution of lithium bis(trifluoromethanesulfonyl) imide (LiTFSI) in a plastic crystal succinonitrile (SN) entrapped in poly (vinylidinefluoride-co-hexafluoropropylene) (PVdF-HFP), shows suitability as separator/electrolyte in EDLCs due to its excellent electrochemical properties including high ionic conductivity (∼1.97 × 10 −3 S cm −1 a 20 °C). The GO and r-GO electrodes exhibit supercapacitive properties with the SN-based GPE as evidenced from electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV) and galvanostatic charge-discharge analyses. The residual oxygen functionalities associated with GO-electrodes provide additional pseudo-capacitance resulting in higher specific capacitance and specific energy (∼66 F g −1 and 18 Wh kg −1 , respectively) as compared to r-GO electrodes (specific capacitance ∼60 F g −1 and specific energy ∼15.6 Wh kg −1 ). High knee frequency f k (∼38 Hz), low response time ∼τ 0 (∼166.5 ms) and high pulse power P 0 (∼32.9 kW kg −1 ), observed from EIS studies, indicate the high rate capability of GO-electrodes-based EDLCs. About three fold increase in f k and three times decrease in τ 0 indicates a substantially higher rate performance of r-GO-based EDLCs with respect to GO-based cell. The high rate capability of GO/r-GO electrodes in combination with SN-based GPEs is further confirmed from the rectangular CV shapes up to scan rates of 5 V s −1 for GO and 10 V s −1 for r-GO electrodes. The r-GO based EDLC offers higher specific power (∼54.9 kW kg −1 ) as compared to that of GO-based EDLC (∼33.3 kW kg −1 ), as observed from charge-discaharge studies. Both EDLCs show stable capacitive performance up to ∼11000-13500 charge

  15. Influence of local crystallographic configuration on microcrack initiation in fatigued 316LN stainless steel: Experiments and crystal plasticity finite elements simulations

    Energy Technology Data Exchange (ETDEWEB)

    Signor, L., E-mail: loic.signor@ensma.fr [Institut Pprime (UPR3346) CNRS/ISAE-ENSMA/Poitiers University (France); Villechaise, P.; Ghidossi, T.; Lacoste, E.; Gueguen, M. [Institut Pprime (UPR3346) CNRS/ISAE-ENSMA/Poitiers University (France); Courtin, S. [AREVA NP (France)

    2016-01-01

    microstructure is presented, including crystal plasticity finite element (CPFE) simulation based on 3D mesh of the polycrystal in this studied region (composed of 386 grains). It is found that the predicted plastic slip activity is more intense within the grain where cracks have been actually observed. This study illustrates that CPFE simulations can provide consistent prediction of slip activity at surface of polycrystals, at least qualitatively, if the actual 3D microstructure is taken into account.

  16. Plasticity characteristic obtained by indentation

    International Nuclear Information System (INIS)

    Mil'man, Yu.V.; Chugunova, S.I.; Goncharova, I.V.

    2011-01-01

    Methods for determination plasticity characteristic δH in the measurement of hardness and nanohardness are considered. Parameter δH characterizes the plasticity of a material by the part of plastic deformation in the total elastic-plastic deformation. The value of δH is defined for metals with different types of crystal lattice, covalent and partially covalent crystals, intermetallics, metallic glasses and quasicrystals. It is discussed the dependence of the plasticity characteristic δH on structural factors and temperature. Parameter δH allows to analyze and compare the plasticity of materials which are brittle at standard mechanical tests. The combination of hardness H, as the strength characteristic, and the plasticity characteristic δH makes possible the better characterization of mechanical behavior of materials than only the hardness H. The examples of plasticity characteristic δH application are represented.

  17. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

    International Nuclear Information System (INIS)

    Streek, Jacco van de; Neumann, Marcus A.

    2014-01-01

    The accuracy of 215 experimental organic crystal structures from powder diffraction data is validated against a dispersion-corrected density functional theory method. In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom

  18. The impact of elastic and plastic strain on relaxation and crystallization of Pd–Ni–P-based bulk metallic glasses

    International Nuclear Information System (INIS)

    Mitrofanov, Yu.P.; Peterlechner, M.; Binkowski, I.; Zadorozhnyy, M.Yu.; Golovin, I.S.; Divinski, S.V.; Wilde, G.

    2015-01-01

    The effects of deformation and subsequent heat treatment on the low-temperature heat capacity, enthalpy relaxation rate and mechanical losses of two Pd–Ni–P-based bulk metallic glasses of slightly different compositions and different thermal stabilities have been investigated. It was found that the crystallization temperatures decreased significantly with imposed strain and the effect was more pronounced for the alloy with a higher thermal stability. The boson heat capacity peak increases with increasing strain in both alloys. However, after annealing treatments above room temperature, it relaxes to a lower enthalpy state as compared to that of the as-quenched state for the alloy with a lower thermal stability. The existence of two counteracting processes that might be related to different shear band structures within one homogeneously deformed sample is suggested. These results agree with the internal friction data, which indicate different regimes of mechanical damping as a function of the strain amplitude, while the critical amplitude of a transition between the regimes depends on the imposed strain. The results are interpreted within the energy landscape approach and advocate that the composition-dependent local atomic configurations affect significantly the response of the glass to an applied strain

  19. Identifying Structure-Property Relationships Through DREAM.3D Representative Volume Elements and DAMASK Crystal Plasticity Simulations: An Integrated Computational Materials Engineering Approach

    Science.gov (United States)

    Diehl, Martin; Groeber, Michael; Haase, Christian; Molodov, Dmitri A.; Roters, Franz; Raabe, Dierk

    2017-05-01

    Predicting, understanding, and controlling the mechanical behavior is the most important task when designing structural materials. Modern alloy systems—in which multiple deformation mechanisms, phases, and defects are introduced to overcome the inverse strength-ductility relationship—give raise to multiple possibilities for modifying the deformation behavior, rendering traditional, exclusively experimentally-based alloy development workflows inappropriate. For fast and efficient alloy design, it is therefore desirable to predict the mechanical performance of candidate alloys by simulation studies to replace time- and resource-consuming mechanical tests. Simulation tools suitable for this task need to correctly predict the mechanical behavior in dependence of alloy composition, microstructure, texture, phase fractions, and processing history. Here, an integrated computational materials engineering approach based on the open source software packages DREAM.3D and DAMASK (Düsseldorf Advanced Materials Simulation Kit) that enables such virtual material development is presented. More specific, our approach consists of the following three steps: (1) acquire statistical quantities that describe a microstructure, (2) build a representative volume element based on these quantities employing DREAM.3D, and (3) evaluate the representative volume using a predictive crystal plasticity material model provided by DAMASK. Exemplarily, these steps are here conducted for a high-manganese steel.

  20. Microstructure modeling and crystal plasticity simulations for the evaluation of fatigue crack initiation in α-iron specimen including an elliptic defect

    Energy Technology Data Exchange (ETDEWEB)

    Briffod, Fabien, E-mail: briffod@rme.mm.t.u-tokyo.ac.jp; Shiraiwa, Takayuki; Enoki, Manabu

    2017-05-17

    In this study, fatigue crack initiation in pure α-iron is investigated through a microstructure-sensitive framework. At first, synthetic microstructures are modeled based on an anisotropic tessellation that accounts for the information of the grains morphology extracted from electron backscatter diffraction (EBSD) analysis. Low-cycle fatigue experiments under strain-controlled conditions are conducted in order to calibrate a crystal plasticity model and a J{sub 2} model including isotropic and kinematic hardening. A critical plane fatigue indicator parameter (FIP) based on the Tanaka-Mura model is then presented to evaluate the location and quantify the driving force for the formation of a crack. The FIP is averaged over several potential crack paths within each grain defined by the intersection between a given slip plane and the plane of the model thus accounting for both the lattice orientation and morphology of the grain. Several fatigue simulations at various stress amplitudes are conducted using a sub-modeling technique for the attribution of boundary conditions on the polycrystalline aggregate models including an elliptic defect. The influence of the microstructure attributes and stress level on the location and amplitude of the FIP are then quantified and discussed.

  1. Investigation of the thermo-mechanical behavior of neutron-irradiated Fe-Cr alloys by self-consistent plasticity theory

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Xiazi [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, BIC-ESAT, Peking University, Beijing 100871 (China); Terentyev, Dmitry [Structural Material Group, Institute of Nuclear Materials Science, SCK CEN, Mol (Belgium); Yu, Long [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); Bakaev, A. [Structural Material Group, Institute of Nuclear Materials Science, SCK CEN, Mol (Belgium); Jin, Zhaohui [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Duan, Huiling, E-mail: hlduan@pku.edu.cn [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, BIC-ESAT, Peking University, Beijing 100871 (China)

    2016-08-15

    The thermo-mechanical behavior of non-irradiated (at 223 K, 302 K and 573 K) and neutron irradiated (at 573 K) Fe-2.5Cr, Fe-5Cr and Fe-9Cr alloys is studied by a self-consistent plasticity theory, which consists of constitutive equations describing the contribution of radiation defects at grain level, and the elastic-viscoplastic self-consistent method to obtain polycrystalline behaviors. Attention is paid to two types of radiation-induced defects: interstitial dislocation loops and solute rich clusters, which are believed to be the main sources of hardening in Fe-Cr alloys at medium irradiation doses. Both the hardening mechanism and microstructural evolution are investigated by using available experimental data on microstructures, and implementing hardening rules derived from atomistic data. Good agreement with experimental data is achieved for both the yield stress and strain hardening of non-irradiated and irradiated Fe-Cr alloys by treating dislocation loops as strong thermally activated obstacles and solute rich clusters as weak shearable ones. - Highlights: • A self-consistent plasticity theory is proposed for irradiated Fe-Cr alloys. • Both the irradiation-induced hardening and plastic flow evolution are studied. • Dislocation loops and solute rich clusters are considered as the main defects. • Numerical results of the proposed model match with corresponding experimental data.

  2. Thermal Stress Analysis of a Continuous and Pulsed End-Pumped Nd:YAG Rod Crystal Using Non-Classic Conduction Heat Transfer Theory

    Science.gov (United States)

    Mojahedi, Mahdi; Shekoohinejad, Hamidreza

    2018-02-01

    In this paper, temperature distribution in the continuous and pulsed end-pumped Nd:YAG rod crystal is determined using nonclassical and classical heat conduction theories. In order to find the temperature distribution in crystal, heat transfer differential equations of crystal with consideration of boundary conditions are derived based on non-Fourier's model and temperature distribution of the crystal is achieved by an analytical method. Then, by transferring non-Fourier differential equations to matrix equations, using finite element method, temperature and stress of every point of crystal are calculated in the time domain. According to the results, a comparison between classical and nonclassical theories is represented to investigate rupture power values. In continuous end pumping with equal input powers, non-Fourier theory predicts greater temperature and stress compared to Fourier theory. It also shows that with an increase in relaxation time, crystal rupture power decreases. Despite of these results, in single rectangular pulsed end-pumping condition, with an equal input power, Fourier theory indicates higher temperature and stress rather than non-Fourier theory. It is also observed that, when the relaxation time increases, maximum amounts of temperature and stress decrease.

  3. Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory

    KAUST Repository

    Saeed, Yasir; Zhao, Kui; Singh, Nirpendra; Li, Ruipeng; Anthony, John Edward; Amassian, Aram; Schwingenschlö gl, Udo

    2013-01-01

    The influence of solubilizing substitutional groups on the electronic structure of prototypical functionalized pentacene molecules and crystals is studied by a combined experimental and theoretical approach. We experimentally establish

  4. Numerical modelling of micro-machining of f.c.c. single crystal: Influence of strain gradients

    KAUST Repository

    Demiral, Murat

    2014-11-01

    A micro-machining process becomes increasingly important with the continuous miniaturization of components used in various fields from military to civilian applications. To characterise underlying micromechanics, a 3D finite-element model of orthogonal micro-machining of f.c.c. single crystal copper was developed. The model was implemented in a commercial software ABAQUS/Explicit employing a user-defined subroutine VUMAT. Strain-gradient crystal-plasticity and conventional crystal-plasticity theories were used to demonstrate the influence of pre-existing and evolved strain gradients on the cutting process for different combinations of crystal orientations and cutting directions. Crown Copyright © 2014.

  5. Molecular-crystal approach to accounting of correlation corrections in the chemical bond theory in crystals: electronic structure of Ti2O3 crystal

    International Nuclear Information System (INIS)

    Ehvarestov, R.A.; Panin, A.I.

    2000-01-01

    The problem on the possibility of partial accounting for the electron correlation effects within the frames of the Hartree-Fock unlimited method (HF). The local characteristic of the electron structure of the molecular systems for the case of the multi-determinant wave functions, configurational interaction methods and multiconfigurational self-consistent field (MCSCF) are determined. The molecular-crystalline approach is applied to studies on the electron correlation effects in the Ti 2 O 3 crystal. It is shown on the basis of the [Ti 2 O 9 ] 12- cluster electron structure calculation, that the Hartree-Fock unlimited method accounts in a number of cases for an essential part of statistical correlation effects. The energy values and local characteristics of the [Ti 2 O 9 ] 12- cluster, calculated through the HF and MCSCF methods, are presented [ru

  6. On size-effects in single crystal wedge indentation

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Kysar, Jeffrey W.

    2012-01-01

    constitutive length parameters to model sizeeffects. The problem is studied numerically using a strain gradient crystal visco-plasticity theory formulated along the lines proposed by Fleck andWillis (2009). It is shown how the force-indentation relation is affected due to size-dependence in the material. Size...

  7. The elasto plastic fracture mechanics in ductile metal sheets

    International Nuclear Information System (INIS)

    Khan, M.A.; Malik, M.N.; Naeem, A.; Haq, A.U.; Atkins, A.G.

    1999-01-01

    The crack initiation of propagation in ductile metal sheets are caused by various micro and macro changes taking place due to material properties, applied loads, shape of the indenter (tool geometry) and the environmental conditions. These microstructural failures are directly related to the atomic bonding, crystal lattices, grain boundary status, material flaws in matrix, inhomogeneities and anisotropy in the metal sheets. The Elasto-Plastic related energy based equations are applied to these Rigid Plastic materials to determine the onset of fracture in metal forming. The combined stress and strain criterion of a critical plastic work per unit volume is no more considered as a universal ductile fracture criterion, rather a critical plastic work per unit volume dependence on all sort of stresses (hydrostatic) are the required features for the sheet metal failure (fracture). In this present study, crack initiation and propagation are related empirically with fracture toughness and the application of the theory in industry to save energy. (author)

  8. Dual gauge field theory of quantum liquid crystals in three dimensions

    International Nuclear Information System (INIS)

    Beekman, Aron J.; Nissinen, Jaakko; Wu, Kai; Zaanen, Jan

    2017-01-01

    The dislocation-mediated quantum melting of solids into quantum liquid crystals is extended from two to three spatial dimensions, using a generalization of boson-vortex or Abelian-Higgs duality. Dislocations are now Burgers-vector-valued strings that trace out worldsheets in space-time while the phonons of the solid dualize into two-form (Kalb-Ramond) gauge fields. We propose an effective dual Higgs potential that allows for restoring translational symmetry in either one, two, or three directions, leading to the quantum analogues of columnar, smectic, or nematic liquid crystals. In these phases, transverse phonons turn into gapped, propagating modes, while compressional stress remains massless. Rotational Goldstone modes emerge whenever translational symmetry is restored. Lastly, we also consider the effective electromagnetic response of electrically charged quantum liquid crystals, and find among other things that as a hard principle only two out of the possible three rotational Goldstone modes are observable using propagating electromagnetic fields.

  9. Dual gauge field theory of quantum liquid crystals in three dimensions

    Science.gov (United States)

    Beekman, Aron J.; Nissinen, Jaakko; Wu, Kai; Zaanen, Jan

    2017-10-01

    The dislocation-mediated quantum melting of solids into quantum liquid crystals is extended from two to three spatial dimensions, using a generalization of boson-vortex or Abelian-Higgs duality. Dislocations are now Burgers-vector-valued strings that trace out worldsheets in space-time while the phonons of the solid dualize into two-form (Kalb-Ramond) gauge fields. We propose an effective dual Higgs potential that allows for restoring translational symmetry in either one, two, or three directions, leading to the quantum analogues of columnar, smectic, or nematic liquid crystals. In these phases, transverse phonons turn into gapped, propagating modes, while compressional stress remains massless. Rotational Goldstone modes emerge whenever translational symmetry is restored. We also consider the effective electromagnetic response of electrically charged quantum liquid crystals, and find among other things that as a hard principle only two out of the possible three rotational Goldstone modes are observable using propagating electromagnetic fields.

  10. Environment-dependent crystal-field tight-binding based on density-functional theory

    International Nuclear Information System (INIS)

    Urban, Alexander

    2012-01-01

    Electronic structure calculations based on Kohn-Sham density-functional theory (DFT) allow the accurate prediction of chemical bonding and materials properties. Due to the high computational demand DFT calculations are, however, restricted to structures containing at most several hundreds of atoms, i.e., to length scales of a few nanometers. Though, many processes of technological relevance, for example in the field of nanoelectronics, are governed by phenomena that occur on a slightly larger length scale of up to 100 nanometers, which corresponds to tens of thousands of atoms. The semiempirical Slater-Koster tight-binding (TB) method makes it feasible to calculate the electronic structure of such large systems. In contrast to first-principles-based DFT, which is universally applicable to almost all chemical species, the TB method is based on parametrized models that are usually specialized for a particular application or for one certain class of compounds. Usually the model parameters (Slater-Koster tables) are empirically adjusted to reproduce either experimental reference data (e.g., geometries, elastic constants) or data from first-principles methods such as DFT. The construction of a new TB model is therefore connected with a considerable effort that is often contrasted by a low transferability of the parametrization. In this thesis we develop a systematic methodology for the derivation of accurate and transferable TB models from DFT calculations. Our procedure exploits the formal relationship between the two methods, according to which the TB total energy can be understood as a direct approximation of the Kohn--Sham energy functional. The concept of our method is different to previous approaches such as the DFTB method, since it allows to extract TB parameters from converged DFT wave functions and Hamiltonians of arbitrary reference structures. In the following the different subjects of this thesis are briefly summarized. We introduce a new technique for the

  11. Theory of a new elastic-plastic-viscous model and its application to the nuclear fuel mechanical analysis

    International Nuclear Information System (INIS)

    Moreno, A.

    1977-01-01

    A new elastic-plastic-viscous model is described. The model is one of the multiple integral type, and has been included in a numerical code to predict the behaviour of a nuclear fuel of cylindrical form. Some features of this code are also described. (author)

  12. Theory of a new elastic-plastic-viscous model and its application to the nuclear fuel mechanical analysis

    International Nuclear Information System (INIS)

    Moreno, A.

    1977-01-01

    In this work a new elastic-plastic-viscous model is described. The model is one of the multiple integral type, and has been included in a numerical code to predict the behaviour of a nuclear fuel of cylindrical form. Some features of this code are also described. (Author) 91 refs

  13. Crystallization in high-level waste glass: A review of glass theory and noteworthy literature

    Energy Technology Data Exchange (ETDEWEB)

    Christian, J. H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-08-18

    There is a fundamental need to continue research aimed at understanding nepheline and spinel crystal formation in high-level waste (HLW) glass. Specifically, the formation of nepheline solids (K/NaAlSiO4) during slow cooling of HLW glass can reduce the chemical durability of the glass, which can cause a decrease in the overall durability of the glass waste form. The accumulation of spinel solids ((Fe, Ni, Mn, Zn)(Fe, Cr)2O4), while not detrimental to glass durability, can cause an array of processing problems inside HLW glass melters. In this review, the fundamental differences between glass and solid-crystals are explained using kinetic, thermodynamic, and viscosity arguments, and several highlights of glass-crystallization research, as it pertains to high-level waste vitrification, are described. In terms of mitigating spinel in the melter and both spinel and nepheline formation in the canister, the complexity of HLW glass and the intricate interplay between thermal, chemical, and kinetic factors further complicates this understanding. However, new experiments seeking to elucidate the contributing factors of crystal nucleation and growth in waste glass, and the compilation of data from older experiments, may go a long way towards helping to achieve higher waste loadings while developing more efficient processing strategies. Higher waste loadings and more efficient processing strategies will reduce the overall HLW Hanford Tank Waste Treatment and Immobilization Plant (WTP) vitrification facilities mission life.

  14. Crystallization in high-level waste glass: A review of glass theory and noteworthy literature

    Energy Technology Data Exchange (ETDEWEB)

    Christian, J. H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-08-01

    There is a fundamental need to continue research aimed at understanding nepheline and spinel crystal formation in high-level waste (HLW) glass. Specifically, the formation of nepheline solids (K/NaAlSiO₄) during slow cooling of HLW glass can reduce the chemical durability of the glass, which can cause a decrease in the overall durability of the glass waste form. The accumulation of spinel solids ((Fe, Ni, Mn, Zn)(Fe,Cr)₂O₄), while not detrimental to glass durability, can cause an array of processing problems inside of HLW glass melters. In this review, the fundamental differences between glass and solid-crystals are explained using kinetic, thermodynamic, and viscosity arguments, and several highlights of glass-crystallization research, as it pertains to high-level waste vitrification, are described. In terms of mitigating spinel in the melter and both spinel and nepheline formation in the canister, the complexity of HLW glass and the intricate interplay between thermal, chemical, and kinetic factors further complicates this understanding. However, new experiments seeking to elucidate the contributing factors of crystal nucleation and growth in waste glass, and the compilation of data from older experiments, may go a long way towards helping to achieve higher waste loadings while developing more efficient processing strategies.

  15. Electrotransport in ionic crystals: Pt. 1. Application of liquid electrolyte theory

    International Nuclear Information System (INIS)

    Janek, J.

    1994-01-01

    Transport of matter and charge in ionic crystals is only possible by the existence of irregular structure elements (defects) which are often charged relative to the crystal lattice. A comparison between the transport behaviour of a crystalline matrix containing such charged defects and a liquid electrolyte containing dissolved ions shows a lot of similarities. As is well known the transport properties of liquid electrolytes are strongly affected by interactions between the dissolved ions. We have applied the well elaborated concept of mixed electrolytes by Onsager and Fuoss which was originally devoted to liquid electrolytes to ionic crystals containing charged point defects. The equations of Onsager and Fuoss allow in principle the calculation of the concentration dependence of the phenomenological transport coefficients L ij of all charge carriers of n-component electrolytes. We will use these equations to predict the transport behaviour of ionic crystals containing differently charged point defects. As examples we have calculated transport coefficients for electrolyte systems which can be regarded as models for the transition metal oxides Co 1-δ O and Cu 2-δ O. One major result concerns the magnitude of the cross effect between the ionic and electronic fluxes in those materials. The implications of these results with respect to experimental observations are discussed. (orig.)

  16. Ab initio theory of charge-carrier conduction in ultrapure organic crystals

    NARCIS (Netherlands)

    Hannewald, K.; Bobbert, P.A.

    2004-01-01

    We present an ab initio description of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal electron-phonon coupling. By means of an explicit

  17. Theory of the normal modes of vibrations in the lanthanide type crystals

    Science.gov (United States)

    Acevedo, Roberto; Soto-Bubert, Andres

    2008-11-01

    For the lanthanide type crystals, a vast and rich, though incomplete amount of experimental data has been accumulated, from linear and non linear optics, during the last decades. The main goal of the current research work is to report a new methodology and strategy to put forward a more representative approach to account for the normal modes of vibrations for a complex N-body system. For illustrative purposes, the chloride lanthanide type crystals Cs2NaLnCl6 have been chosen and we develop new convergence tests as well as a criterion to deal with the details of the F-matrix (potential energy matrix). A novel and useful concept of natural potential energy distributions (NPED) is introduced and examined throughout the course of this work. The diagonal and non diagonal contributions to these NPED-values, are evaluated for a series of these crystals explicitly. Our model is based upon a total of seventy two internal coordinates and ninety eight internal Hooke type force constants. An optimization mathematical procedure is applied with reference to the series of chloride lanthanide crystals and it is shown that the strategy and model adopted is sound from both a chemical and a physical viewpoints. We can argue that the current model is able to accommodate a number of interactions and to provide us with a very useful physical insight. The limitations and advantages of the current model and the most likely sources for improvements are discussed in detail.

  18. Surface-treated self-standing curved crystals as high-efficiency elements for X- and γ-ray optics: theory and experiment.

    Science.gov (United States)

    Bonnini, Elisa; Buffagni, Elisa; Zappettini, Andrea; Doyle, Stephen; Ferrari, Claudio

    2015-06-01

    The efficiency of a Laue lens for X- and γ-ray focusing in the energy range 60-600 keV is closely linked to the diffraction efficiency of the single crystals composing the lens. A powerful focusing system is crucial for applications like medical imaging and X-ray astronomy where wide beams must be focused. Mosaic crystals with a high density, such as Cu or Au, and bent crystals with curved diffracting planes (CDPs) are considered for the realization of a focusing system for γ-rays, owing to their high diffraction efficiency in a predetermined angular range. In this work, a comparison of the efficiency of CDP crystals and Cu and Au mosaic crystals was performed on the basis of the theory of X-ray diffraction. Si, GaAs and Ge CDP crystals with optimized thicknesses and moderate radii of curvature of several tens of metres demonstrate comparable or superior performance with respect to the higher atomic number mosaic crystals generally used. In order to increase the efficiency of the lens further, a stack of several CDP crystals is proposed as an optical element. CDP crystals were obtained by a surface-damage method, and a stack of two surface-damaged bent Si crystals was prepared and tested. Rocking curves of the stack were performed with synchrotron radiation at 19 keV to check the lattice alignment: they exhibited only one diffraction peak.

  19. Conductivity equations of protons transporting through 2D crystals obtained with the rate process theory and free volume concept

    Science.gov (United States)

    Hao, Tian; Xu, Yuanze; Hao, Ting

    2018-04-01

    The Eyring's rate process theory and free volume concept are employed to treat protons (or other particles) transporting through a 2D (two dimensional) crystal like graphene and hexagonal boron nitride. The protons are assumed to be activated first in order to participate conduction and the conduction rate is dependent on how much free volume available in the system. The obtained proton conductivity equations show that only the number of conduction protons, proton size and packing structure, and the energy barrier associated with 2D crystals are critical; the quantization conductance is unexpectedly predicted with a simple Arrhenius type temperature dependence. The predictions agree well with experimental observations and clear out many puzzles like much smaller energy barrier determined from experiments than from the density function calculations and isotope separation rate independent of the energy barrier of 2D crystals, etc. Our work may deepen our understandings on how protons transport through a membrane and has direct implications on hydrogen related technology and proton involved bioprocesses.

  20. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

    Science.gov (United States)

    van de Streek, Jacco; Neumann, Marcus A

    2014-12-01

    In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

  1. Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory

    KAUST Repository

    Saeed, Yasir

    2013-10-01

    The influence of solubilizing substitutional groups on the electronic structure of prototypical functionalized pentacene molecules and crystals is studied by a combined experimental and theoretical approach. We experimentally establish characteristic effects of substituents on the electronic structure and relate those to theoretical optical spectra in order to explain the experimental results and provide a comprehensive picture of the substitution effects. Bands associated to C/Si atoms connecting the functional side group to the pentacene in the (6,13)-positions are the main contributors to the optical transitions. The amplitude of the redshift between the crystals and molecules provides insight in the packing structure. © 2013 Elsevier B.V. All rights reserved.

  2. Transverse Kerr effect in one-dimensional magnetophotonic crystals: Experiment and theory

    International Nuclear Information System (INIS)

    Erokhin, S.; Boriskina, Yu.; Vinogradov, A.; Inoue, M.; Kobayashi, D.; Fedyanin, A.; Gan'shina, E.; Kochneva, M.; Granovsky, A.

    2006-01-01

    Magneto-optical transverse Kerr and Faraday effects are studied experimentally and theoretically in one-dimensional magnetophotonic crystals fabricated from a stack of four repetitions of layers of Bi-substituted yttrium iron garnet and SiO 2 layers. The results of theoretical calculations in the framework of modified matrices approach are consistent with the obtained experimental data with the exception of the one cusp at 480 nm in the transverse Kerr effect spectra. Possible mechanisms of this disagreement are discussed

  3. Algebraic Theory of Crystal Vibrations: Localization Properties of Wave Functions in Two-Dimensional Lattices

    Czech Academy of Sciences Publication Activity Database

    Dietz, B.; Iachello, F.; Macek, Michal

    2017-01-01

    Roč. 7, č. 8 (2017), č. článku 246. ISSN 2073-4352 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : algebraic models * graphene-like materials * striped structures * photonic crystals Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.566, year: 2016

  4. Plastic Surgery

    Science.gov (United States)

    ... Staying Safe Videos for Educators Search English Español Plastic Surgery KidsHealth / For Teens / Plastic Surgery What's in ... her forehead lightened with a laser? What Is Plastic Surgery? Just because the name includes the word " ...

  5. Multifractality to Photonic Crystal & Self-Organization to Metamaterials through Anderson Localizations & Group/Gauge Theory

    Science.gov (United States)

    Hidajatullah-Maksoed, Widastra

    2015-04-01

    Arthur Cayley at least investigate by creating the theory of permutation group[F:∖∖Group_theory.htm] where in cell elements addressing of the lattice Qmf used a Cayley tree, the self-afine object Qmf is described by the combination of the finite groups of rotation & inversion and the infinite groups of translation & dilation[G Corso & LS Lacena: ``Multifractal lattice and group theory'', Physica A: Statistical Mechanics &Its Applications, 2005, v 357, issue I, h 64-70; http://www.sciencedirect.com/science/articel/pii/S0378437105005005 ] hence multifractal can be related to group theory. Many grateful Thanks to HE. Mr. Drs. P. SWANTORO & HE. Mr. Ir. SARWONO KUSUMAATMADJA.

  6. Structure and crystallization of SiO2 and B2O3 doped lithium disilicate glasses from theory and experiment.

    Science.gov (United States)

    Erlebach, Andreas; Thieme, Katrin; Sierka, Marek; Rüssel, Christian

    2017-09-27

    Solid solutions of SiO 2 and B 2 O 3 in Li 2 O·2SiO 2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory level and experiments on the crystallization of SiO 2 and B 2 O 3 doped lithium disilicate glasses. The remarkable agreement of calculated and experimentally determined cell parameters reveals the preferential, kinetically controlled incorporation of [SiO 4 ] and [BO 4 ] at the Li + lattice sites of the Li 2 O·2SiO 2 crystal structure. While the addition of SiO 2 increases the glass viscosity resulting in lower crystal growth velocities, glasses containing B 2 O 3 show a reduction of both viscosities and crystal growth velocities. These observations could be rationalized by a change of the chemical composition of the glass matrix surrounding the precipitated crystal phase during the course of crystallization, which leads to a deceleration of the attachment of building units required for further crystal growth at the liquid-crystal interface.

  7. Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory

    International Nuclear Information System (INIS)

    Korlyukov, Alexander A; Antipin, Mikhail Yu

    2012-01-01

    The review generalizes the results of structural studies of crystals of organic and organometallic compounds by modern quantum chemical calculations within the framework of the density functional theory reported in the last decade. Features of the software for such calculations are discussed. Examples of the use of quantum chemical calculations for the studies of the electronic structure, spectroscopic and other physicochemical properties of molecular crystals are presented. The bibliography includes 223 references.

  8. L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.

    Science.gov (United States)

    Zanatta, G; Gottfried, C; Silva, A M; Caetano, E W S; Sales, F A M; Freire, V N

    2014-03-28

    Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p-carboxyl, C 2p-side chain, and C 2p-carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical

  9. L-asparagine crystals with wide gap semiconductor features: Optical absorption measurements and density functional theory computations

    Energy Technology Data Exchange (ETDEWEB)

    Zanatta, G.; Gottfried, C. [Departamento de Bioquímica, Universidade Federal do Rio Grande do Sul, 90035-003 Porto Alegre-RS (Brazil); Silva, A. M. [Universidade Estadual do Piauí, 64260-000 Piripiri-Pi (Brazil); Caetano, E. W. S., E-mail: ewcaetano@gmail.com [Instituto de Educação, Ciência e Tecnologia do Ceará, 60040-531 Fortaleza-CE (Brazil); Sales, F. A. M.; Freire, V. N. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza-CE (Brazil)

    2014-03-28

    Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p–carboxyl, C 2p–side chain, and C 2p–carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical

  10. Magnonic Crystal Theory of the Spin-Wave Frequency Gap in Low-Doped $La_{1-x}Ca_{x}MnO_{3}$ Manganites

    OpenAIRE

    Krawczyk, M.; Puszkarski, H.

    2005-01-01

    A theory of three-dimensional (3D) hypothetical magnonic crystal (conceived as the magnetic counterpart of the well-known photonic crystal) is developed and applied to explain the existence of a spin-wave frequency gap recently revealed in low-doped manganites $La_{1-x}Ca_{x}MnO_{3}$ by neutron scattering. A successful confrontation with the experimental results allows us to formulate a working hypothesis that certain manganites could be regarded as 3D magnonic crystals existing in nature.

  11. Plasticity and creep of metals

    CERN Document Server

    Rusinko, Andrew

    2011-01-01

    Here is a systematic presentation of the postulates, theorems and principles of mathematical theories of plasticity and creep in metals, and their applications. Special attention is paid to analysis of the advantages and shortcomings of the classical theories.

  12. Solid-state electric double layer capacitors fabricated with plastic crystal based flexible gel polymer electrolytes: Effective role of electrolyte anions

    International Nuclear Information System (INIS)

    Suleman, Mohd; Kumar, Yogesh; Hashmi, S.A.

    2015-01-01

    Flexible gel polymer electrolyte (GPE) thick films incorporated with solutions of lithium trifluoromethanesulfonate (Li-triflate or LiTf) and lithium bis trifluoromethane-sulfonimide (LiTFSI) in a plastic crystal succinonitrile (SN), entrapped in poly(vinylidine fluoride-co-hexafluoropropylene) (PVdF-HFP) have been prepared and characterized. The films have been used as electrolytes in the electrical double layer capacitors (EDLCs). Coconut-shell derived activated carbon with high specific surface area (∼2100 m 2 g −1 ) and mixed (micro- and meso-) porosity has been used as EDLC electrodes. The structural, thermal, and electrochemical characterization of the GPEs have been performed using scanning electron microscopy (SEM), X-ray diffraction (XRD), differential scanning calorimetry (DSC), impedance measurements and cyclic voltammetry. The high ionic conductivity (∼10 −3 S cm −1 at 25 °C), good electrochemical stability window (>4.0 V) and flexible nature of the free-standing films of GPEs show their competence in the fabrication of EDLCs. The EDLCs have been tested using electrochemical impedance spectroscopy, cyclic voltammetry, and charge–discharge studies. The EDLCs using LiTf based electrolyte have been found to give higher values of specific capacitance, specific energy, power density (240–280 F g −1 , ∼39 Wh kg −1 and ∼19 kW kg −1 , respectively) than the EDLC cell with LiTFSI based gel electrolyte. EDLCs have been found to show stable performance for ∼10 4 charge–discharge cycles. The comparative studies indicate the effective role of electrolyte anions on the capacitive performance of the solid-state EDLCs. - Graphical abstract: Display Omitted - Highlights: • Flexible EDLCs with succinonitrile based gel electrolyte membranes are reported. • Anionic size of salts in gel electrolytes plays important role on capacitive performance. • Li-triflate incorporated gel electrolyte shows better performance over LiTFSI-based gel.

  13. Solid-state electric double layer capacitors fabricated with plastic crystal based flexible gel polymer electrolytes: Effective role of electrolyte anions

    Energy Technology Data Exchange (ETDEWEB)

    Suleman, Mohd; Kumar, Yogesh; Hashmi, S.A., E-mail: sahashmi@physics.du.ac.in

    2015-08-01

    Flexible gel polymer electrolyte (GPE) thick films incorporated with solutions of lithium trifluoromethanesulfonate (Li-triflate or LiTf) and lithium bis trifluoromethane-sulfonimide (LiTFSI) in a plastic crystal succinonitrile (SN), entrapped in poly(vinylidine fluoride-co-hexafluoropropylene) (PVdF-HFP) have been prepared and characterized. The films have been used as electrolytes in the electrical double layer capacitors (EDLCs). Coconut-shell derived activated carbon with high specific surface area (∼2100 m{sup 2} g{sup −1}) and mixed (micro- and meso-) porosity has been used as EDLC electrodes. The structural, thermal, and electrochemical characterization of the GPEs have been performed using scanning electron microscopy (SEM), X-ray diffraction (XRD), differential scanning calorimetry (DSC), impedance measurements and cyclic voltammetry. The high ionic conductivity (∼10{sup −3} S cm{sup −1} at 25 °C), good electrochemical stability window (>4.0 V) and flexible nature of the free-standing films of GPEs show their competence in the fabrication of EDLCs. The EDLCs have been tested using electrochemical impedance spectroscopy, cyclic voltammetry, and charge–discharge studies. The EDLCs using LiTf based electrolyte have been found to give higher values of specific capacitance, specific energy, power density (240–280 F g{sup −1}, ∼39 Wh kg{sup −1} and ∼19 kW kg{sup −1}, respectively) than the EDLC cell with LiTFSI based gel electrolyte. EDLCs have been found to show stable performance for ∼10{sup 4} charge–discharge cycles. The comparative studies indicate the effective role of electrolyte anions on the capacitive performance of the solid-state EDLCs. - Graphical abstract: Display Omitted - Highlights: • Flexible EDLCs with succinonitrile based gel electrolyte membranes are reported. • Anionic size of salts in gel electrolytes plays important role on capacitive performance. • Li-triflate incorporated gel electrolyte shows better

  14. Theory of disorder-induced coherent scattering and light localization in slow-light photonic crystal waveguides

    International Nuclear Information System (INIS)

    Patterson, M; Hughes, S

    2010-01-01

    We introduce a theoretical formalism to describe disorder-induced extrinsic scattering in slow light photonic crystal waveguides. This work details and extends the optical scattering theory used in a recent issue of Physics Review Letters (Patterson et al 2009 Phys. Rev. Lett. 102 253903) to describe coherent scattering phenomena and successfully explain related experimental measurements. Our presented theory, which combines Green function and coupled mode methods, allows us to self-consistently account for arbitrary multiple scattering for the propagating electric field and recover experimental features such as resonances near the band edge. The technique is fully three-dimensional and can calculate the effects of disorder on the propagating field over thousands of unit cells. As an application of this theory, we explore various sample lengths and disordered instances, and demonstrate the profound effect of multiple scattering in the waveguide transmission. The spectra yield rich features associated with disorder-induced localization and multiple scattering, which are shown to be exacerbated in the slow light propagation regime

  15. Transverse Kerr effect in one-dimensional magnetophotonic crystals: Experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    Erokhin, S. [Faculty of Physics, Lomonosov Moscow State University, 11992 Moscow (Russian Federation)]. E-mail: yerokhin@magn.ru; Boriskina, Yu. [Faculty of Physics, Lomonosov Moscow State University, 11992 Moscow (Russian Federation); Vinogradov, A. [Institute for Theoretical and Applied Electrodynamics, Izhorskaya 13/19, 127412 Moscow (Russian Federation); Inoue, M. [Department of Electrical and Electronic Engineering, Toyohashi University of Technology, 1-1 Hibari-Ga-Oka, Tempaku, Toyohashi 441-8580 (Japan); Kobayashi, D. [Department of Electrical and Electronic Engineering, Toyohashi University of Technology, 1-1 Hibari-Ga-Oka, Tempaku, Toyohashi 441-8580 (Japan); Fedyanin, A. [Faculty of Physics, Lomonosov Moscow State University, 11992 Moscow (Russian Federation); Gan' shina, E. [Faculty of Physics, Lomonosov Moscow State University, 11992 Moscow (Russian Federation); Kochneva, M. [Faculty of Physics, Lomonosov Moscow State University, 11992 Moscow (Russian Federation); Granovsky, A. [Faculty of Physics, Lomonosov Moscow State University, 11992 Moscow (Russian Federation)

    2006-05-15

    Magneto-optical transverse Kerr and Faraday effects are studied experimentally and theoretically in one-dimensional magnetophotonic crystals fabricated from a stack of four repetitions of layers of Bi-substituted yttrium iron garnet and SiO{sub 2} layers. The results of theoretical calculations in the framework of modified matrices approach are consistent with the obtained experimental data with the exception of the one cusp at 480 nm in the transverse Kerr effect spectra. Possible mechanisms of this disagreement are discussed.

  16. Properties of Energy Spectra of Molecular Crystals Investigated by Nonlinear Theory

    Science.gov (United States)

    Pang, Xiao-Feng; Zhang, Huai-Wu

    We calculate the quantum energy spectra of molecular crystals, such as acetanilide, by using discrete nonlinear Schrodinger equation, containing various interactions, appropriate to the systems. The energy spectra consist of many energy bands, in each energy band there are a lot of energy levels including some higher excited states. The result of energy spectrum is basically consistent with experimental values obtained by infrared absorption and Raman scattering in acetanilide and can also explain some experimental results obtained by Careri et al. Finally, we further discuss the influences of variously characteristic parameters on the energy spectra of the systems.

  17. Some problems of the statistical theory of polymeric lyotropic liquid crystals

    International Nuclear Information System (INIS)

    Grosberg, A.Yu.; Khokhlov, A.R.

    1980-06-01

    In this article we consider some topics of the statistical physics of liquid-crystalline phase in the solutions of stiff chain macromolecules. Among these topics are: the problem of the phase diagram for the liquid-crystalline transition in the solutions of completely stiff macromolecules (rigid rods); conditions of formation of the liquid-crystalline phase in the solutions of semiflexible macromolecules; possibility of the intramolecular liquid-crystalline ordering in semiflexible macromolecules; structure of intramolecular liquid crystals and dependence of the properties of the liquid-crystalline phase on the microstructure of the polymer chain. (author)

  18. Theory of the axi-symmetric extrusion process of multi-layer materials with a strong plastic nonhomogeneity

    OpenAIRE

    J. Piwnik; A. Patejuk

    2008-01-01

    A novel simplified r hcorctical solution is found lor thc strcss starcs accompanying thc proccss of cxt ri~siono f ma![ i-laycr matcrialsunder rhc conditions af axial symmetry. Thc solution i~ bawd nn ~ h mc n dcl of pcrfcct plastic material satisfying thc Trcsca yicld condition.thc Haar-Karman conditions bcing sntisficd in each layer. Thc laycrs arc chnnctcrizcd by difrercnt yicld limits and stmng plasticnonhomogeneity. In thc ncighhoi~rhoorol f thc interfaces conrinuous variation of rhc yic...

  19. Crystal field parameters in UCl/sub 4/: Experiment versus theory

    Energy Technology Data Exchange (ETDEWEB)

    Zolnierek, Z.; Gajek, Z. (Polska Akademia Nauk, Wroclaw. Inst. Niskich Temperatur i Badan Strukturalnych); Khan Malek, C. (Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire)

    1984-08-01

    Crystal field effect on U/sup 4 +/ ion with the /sup 3/H/sub 4/ ground term in tetragonal ligand field of UCl/sub 4/ has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CEP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A/sub 4//sup 4/ and lowering the A/sub 2//sup 0/ values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large similar reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar reduction factor has already been observed in a number of different uranium compounds, as in UCl/sub 4/ it seems to be likely that this feature is involved in the intrinsic properties of the U/sup 4 +/ ion. The authors endeavor to explain this effect in terms of configuration interaction mechanisms.

  20. Theory of the axi-symmetric extrusion process of multi-layer materials with a strong plastic nonhomogeneity

    Directory of Open Access Journals (Sweden)

    J. Piwnik

    2008-03-01

    Full Text Available A novel simplified r hcorctical solution is found lor thc strcss starcs accompanying thc proccss of cxt ri~siono f ma![ i-laycr matcrialsunder rhc conditions af axial symmetry. Thc solution i~ bawd nn ~ h mc n dcl of pcrfcct plastic material satisfying thc Trcsca yicld condition.thc Haar-Karman conditions bcing sntisficd in each layer. Thc laycrs arc chnnctcrizcd by difrercnt yicld limits and stmng plasticnonhomogeneity. In thc ncighhoi~rhoorol f thc interfaces conrinuous variation of rhc yicld limit i s a~sunicdZ. hc form of thc plastic zonc nndpsitions or the contact surfi~ccss eparating rhc laycrs nrc assumcd. Shcaring strcsscs and mcan prcssurc in a longitudinal scclion o f t hccxrruded rod arc cxprcsscd in tcrms of filnctions of the axial coordinatc z. Unknown fttnctions of thc singlc coordinatc z arc dctcrmincdFrom thc yicld conditions writtcn for thc contour of thc die. Accitratc analytical relations arc dcrivcd For tllc normal strcss distribution atthc surface of contact bctwccn thc dic and thc matcrial cxlrudcd, Using thc known normal and shcar stress dislrihutions (due to Iriclion,accuratc valuc of thc lower cstimate of thc cxtrusion forcc is dctcrrnincd. Thc sotution may hc applicd lo ~ h cca scs of arbitrary numhcr oflaycrs and arbitrary h rm oithc dic. I t may bc used to a rational analysis o f ~ h pcro ccss of cxirnsiol~o f multi-lnycr cylindrical rods.

  1. Introduction to the theory of soft matter from ideal gases to liquid crystals

    CERN Document Server

    Selinger, Jonathan V

    2016-01-01

    This book presents the theory of soft matter to students at the advanced undergraduate or beginning graduate level. It provides a basic introduction to theoretical physics as applied to soft matter, explaining the concepts of symmetry, broken symmetry, and order parameters; phases and phase transitions; mean-field theory; and the mathematics of variational calculus and tensors. It is written in an informal, conversational style, which is accessible to students from a diverse range of backgrounds. The book begins with a simple “toy model” to demonstrate the physical significance of free energy. It then introduces two standard theories of phase transitions—the Ising model for ferromagnetism and van der Waals theory of gases and liquids—and uses them to illustrate principles of statistical mechanics. From those examples, it moves on to discuss order, disorder, and broken symmetry in many states of matter, and to explain the theoretical methods that are used to model the phenomena. It concludes with a cha...

  2. Experimental and density functional theory (DFT): A dual approach to probe the key properties of creatininium L-tartrate monohydrate single crystal for nonlinear optical applications

    Science.gov (United States)

    Thirumurugan, R.; Babu, B.; Anitha, K.; Chandrasekaran, J.

    2017-12-01

    A novel organic nonlinear optical (NLO) material, creatininium L-tartrate monohydrate (CTM) was synthesized and it was grown as single crystals with optical quality. 1H and 13C NMR spectral studies were performed and molecular structure of synthesized CTM compound was confirmed. Single crystal X-ray diffraction (SXRD) analysis confirmed that CTM was crystallized in orthorhombic system with non-centrosymmetric (NCS), P212121, space group. The grown crystal exhibited admirable properties such as second harmonic generation efficiency (SHG) (1.9 times KDP), and high laser damage threshold (LDT) value of 3.7 GW cm-2. CTM crystal displayed high transparency (∼60%) in the visible and near-IR region with low cut-off wavelength at 249 nm. Photoluminescence study confirmed blue wavelength emission (∼463 nm) of grown crystal. Thermal and mechanical behaviours have been successfully analysed for grown crystals. The dielectric studies were carried out for grown crystal as a function of frequencies at different temperatures. Hirshfeld surface and fingerprint plots provided the percentage of individual interactions contributed by each atom. Moreover, density functional theory (DFT) calculations have been employed to probe the frontier molecular orbitals (FMOs) and first hyperpolarizability (β) analysis of the optimized CTM structure. These results validated CTM as a suitable NLO candidate and were discussed in this work.

  3. Analysis and synthesis of one-dimensional magneto-photonic crystals using coupled mode theory

    Energy Technology Data Exchange (ETDEWEB)

    Saghirzadeh Darki, Behnam, E-mail: b.saghirzadeh@ec.iut.ac.ir; Nezhad, Abolghasem Zeidaabadi; Firouzeh, Zaker Hossein

    2017-03-15

    We utilize our previously developed temporal coupled mode approach to investigate the performance of one-dimensional magneto-photonic crystals (MPCs). We analytically demonstrate that a double-defect MPC provides adequate degrees of freedom to design a structure for arbitrary transmittance and Faraday rotation. By using our developed analytic approach along with the numerical transfer matrix method, we present a procedure for the synthesis of an MPC to generate any desired transmittance and Faraday rotation in possible ranges. However it is seen that only discrete values of transmittance and Faraday rotation are practically obtainable. To remedy this problem along with having short structures, we introduce a class of MPC heterostructures which are combinations of stacks with high and low optical contrast ratios.

  4. Phases of five-dimensional theories, monopole walls, and melting crystals

    Science.gov (United States)

    Cherkis, Sergey A.

    2014-06-01

    Moduli spaces of doubly periodic monopoles, also called monopole walls or monowalls, are hyperkähler; thus, when four-dimensional, they are self-dual gravitational instantons. We find all monowalls with lowest number of moduli. Their moduli spaces can be identified, on the one hand, with Coulomb branches of five-dimensional supersymmetric quantum field theories on 3 × T 2 and, on the other hand, with moduli spaces of local Calabi-Yau metrics on the canonical bundle of a del Pezzo surface. We explore the asymptotic metric of these moduli spaces and compare our results with Seiberg's low energy description of the five-dimensional quantum theories. We also give a natural description of the phase structure of general monowall moduli spaces in terms of triangulations of Newton polygons, secondary polyhedra, and associahedral projections of secondary fans.

  5. Theory of the Influence of Phonon-Phonon and Electron-Phonon Interactions on the Scattering of Neutrons by Crystals

    International Nuclear Information System (INIS)

    Kokkedee, J.J.J.

    1963-01-01

    As predicted by harmonic theory the coherent inelastic spectrums of neutrons, scattered by a single, non-conducting crystal, for a particular angle of scattering consists of a number of delta-function peaks superposed on a continuous background. The peaks correspond to one-phonon processes in which one phonon is absorbed or emitted by the neutron; the background arises from multi-phonon processes. When anharmonic forces (phonon-phonon interactions) are present, the delta-function peaks are broadened into finite peaks, while their central frequencies are shifted with respect to the harmonic values. In the case of a metal there is in addition to phonon-phonon interactions an interaction between phonons and conduction electrons, which also gives a contribution to the displacement and broadening oftheone-phononpeaks. Continuing earlier work of Van Hove (sho considered the relatively simple case of a non-conductin crystal in its ground state (T = 0 o K) ), we have studied the shifts and widths of the scattering peaks as a 'result of the above-mentioned interactions by means of many particle perturbation theory, making extensive use of diagram techniques. Prerequisite to the entire discussion is the assumption that, independent of the strength of the interactions, the width of each peak is small compared to the value of the frequency at its centre; only then the peaks can be considered as being well defined with respect to the background to higher order in the interactions. This condition is expected to be fulfilled for temperatures which are not too high and values of the phonon wave vector which are not too large. Our procedure yields closed formulae for the partial scattering function describing the peaks, which can be evaluated to arbitrarily high accuracy. In particular an expansion for calculating the line shift and line width in powers of u/d and in terms of simple connected diagrams is obtained (u is an average atomic or ionic displacement, d is the smallest

  6. A molecular theory of smectic C liquid crystals made of rod-like molecules.

    Science.gov (United States)

    Govind, A S; Madhusudana, N V

    2002-10-01

    Organic compounds exhibiting the smectic C phase are made of rod-like molecules that have dipolar groups with lateral components. We argue that the off-axis character of the lateral dipolar groups can account for tilt in layered smectics (SmC, SmC*, SmI etc.). We develop a mean-field theory of the smectic C phase based on a single-particle potential of the form UC is proportional to sin(2theta) cos phi, consistent with the biaxial nature of the phase, where theta and phi are the polar and azimuthal angles, respectively. The hard-rod interactions that favour the smectic A phase with zero tilt angle are also included. The theoretical phase diagrams compare favourably with experimental trends. Our theory also leads to the following results: i) a first-order smectic C to smectic A transition above some value of the McMillan parameter alpha, leading to a tricritical point on the smectic C to smectic A transition line and ii) a first-order smectic C to smectic C transition over a very small range of values of the model parameters. We have also extended the theory to include the next higher-order term in the tilting potential and to include the effect of different tilt angles for the molecular core and the chain in the SmC phase.

  7. Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

    Science.gov (United States)

    Lyu, Dandan; Li, Shaofan

    2017-10-01

    Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

  8. Critical test of vibrational dephasing theories in solids using spontaneous Raman scattering in isotopically mixed crystals

    International Nuclear Information System (INIS)

    Marks, S.; Cornelius, P.A.; Harris, C.B.

    1980-01-01

    A series of experiments have been conducted in order to evaluate the relative importance of several recent theories of vibrational dephasing in solids. The theories are discussed briefly, and are used to interpret the temperature dependence of the C--H and C--D stretch bands in the spontaneous Raman spectra of h 14 - and d 14 -1,2,4,5-tetramethyl benzene (durene). The infrared spectra of these same molecules are also reported in the region of the combination bands involving C--H (or C--D) stretches and low-frequency modes. The results support the applicability of the model of Harris et al., [C. B. Harris, R. M. Shelby and P. A. Cornelius, Phys. Rev. Lett. 38, 1415 (1977); Chem Phys. Lett. 57, 8 (1978); R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem. Phys. 70, 34 (1979)], based on energy exchange in anharmonically coupled low-frequency modes. This theory is then used, in connection with Raman spectra obtained in isotopically mixed samples of durene, to elucidate the vibrational dynamics underlying the dephasing. It is found that the results are consistent with the hypothesis that some low-frequency modes in this molecule are significantly delocalized or ''excitonic'' in character, and that this delocalization may be studied by means of Raman spectroscopy on the low-frequency modes themselves, as well as by exchange analysis of the coupled high-frequency modes. These conclusions represent a generalization and extension of the previously published exchange model [R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem Phys. 70, 34 (1979)

  9. Interfacial wave theory for dendritic structure of a growing needle crystal. I - Local instability mechanism. II - Wave-emission mechanism at the turning point

    Science.gov (United States)

    Xu, Jian-Jun

    1989-01-01

    The complicated dendritic structure of a growing needle crystal is studied on the basis of global interfacial wave theory. The local dispersion relation for normal modes is derived in a paraboloidal coordinate system using the multiple-variable-expansion method. It is shown that the global solution in a dendrite growth process incorporates the morphological instability factor and the traveling wave factor.

  10. Broad Ability Factors in 12- to 13-Year-Old Children, the Theory of Fluid and Crystallized Intelligence, and the Differentiation Hypothesis

    Science.gov (United States)

    Undheim, Johan Olav

    1978-01-01

    A simple-structure factor analysis of test data from 149 sixth-grade children in Norway was conducted. Broad factors were interpreted to represent Visualization, Speediness, and Fluency, as well as Fluid and Crystallized Intelligence. The results are discussed in relation to the Cattell-Horn theory of intelligence. (Author/JAC)

  11. Linear-stability theory of thermocapillary convection in a model of float-zone crystal growth

    Science.gov (United States)

    Neitzel, G. P.; Chang, K.-T.; Jankowski, D. F.; Mittelmann, H. D.

    1992-01-01

    Linear-stability theory has been applied to a basic state of thermocapillary convection in a model half-zone to determine values of the Marangoni number above which instability is guaranteed. The basic state must be determined numerically since the half-zone is of finite, O(1) aspect ratio with two-dimensional flow and temperature fields. This, in turn, means that the governing equations for disturbance quantities will remain partial differential equations. The disturbance equations are treated by a staggered-grid discretization scheme. Results are presented for a variety of parameters of interest in the problem, including both terrestrial and microgravity cases.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  13. Nematic Liquid Crystals: From Maier-Saupe to a Continuum Theory

    KAUST Repository

    Ball, John M.

    2010-07-20

    We define a continuum energy functional that effectively interpolates between the mean-field Maier-Saupe energy and the continuum Landau-de Gennes energy functional and can describe both spatially homogeneous and inhomogeneous systems. In the mean-field approach the main macroscopic variable, the Q-tensor order parameter, is defined in terms of the second moment of a probability distribution function. This definition imposes certain constraints on the eigenvalues of the Q-tensor order parameter, which may be interpreted as physical constraints. We define a thermotropic bulk potential which blows up whenever the eigenvalues of the Q-tensor order parameter approach physically unrealistic values. As a consequence, the minimizers of this continuum energy functional have physically realistic order parameters in all temperature regimes. We study the asymptotics of this bulk potential and show that this model also predicts a first-order nematic-isotropic phase transition, whilst respecting the physical constraints. In contrast, in the Landau-de Gennes framework the Q-tensor order parameter is often defined independently of the probability distribution function, and the theory makes physically unrealistic predictions about the equilibrium order parameters in the low-temperature regime. Copyright © Taylor & Francis Group, LLC.

  14. Frenkel-Charge-Transfer exciton intermixing theory for molecular crystals with two isolated Frenkel exciton states.

    Science.gov (United States)

    Bondarev, Igor; Popescu, Adrian

    We develop an analytical theory for the intra-intermolecular exciton intermixing in periodic 1D chains of planar organic molecules with two isolated low-lying Frenkel exciton states, typical of copper phthalocyanine (CuPc) and other transition metal phthalocyanine molecules. We formulate the Hamiltonian and use the exact Bogoliubov diagonalization procedure to derive the eigen energy spectrum for the two lowest intramolecular Frenkel excitons coupled to the intermolecular charge transfer (CT) exciton state. By comparing our theoretical spectrum with available experimental CuPc absorption data, we obtain the parameters of the Frenkel-CT exciton intermixing in CuPc thin films. The two Frenkel exciton states here are spaced apart by 0.26 eV, and the charge transfer exciton state is 50 meV above the lowest Frenkel exciton. Both Frenkel excitons are strongly mixed with the CT exciton, showing the coupling constant 0.17 eV in agreement with earlier electron transport experiments. Our results can be used for the proper interpretation of the physical properties of crystalline phthalocyanines. DOE-DE-SC0007117 (I.B.), UNC-GA ROI Grant (A.P.).

  15. Using Omega and NIF to Advance Theories of High-Pressure, High-Strain-Rate Tantalum Plastic Flow

    Science.gov (United States)

    Rudd, R. E.; Arsenlis, A.; Barton, N. R.; Cavallo, R. M.; Huntington, C. M.; McNaney, J. M.; Orlikowski, D. A.; Park, H.-S.; Prisbrey, S. T.; Remington, B. A.; Wehrenberg, C. E.

    2015-11-01

    Precisely controlled plasmas are playing an important role as both pump and probe in experiments to understand the strength of solid metals at high energy density (HED) conditions. In concert with theory, these experiments have enabled a predictive capability to model material strength at Mbar pressures and high strain rates. Here we describe multiscale strength models developed for tantalum and vanadium starting with atomic bonding and extending up through the mobility of individual dislocations, the evolution of dislocation networks and so on up to full scale. High-energy laser platforms such as the NIF and the Omega laser probe ramp-compressed strength to 1-5 Mbar. The predictions of the multiscale model agree well with the 1 Mbar experiments without tuning. The combination of experiment and theory has shown that solid metals can behave significantly differently at HED conditions; for example, the familiar strengthening of metals as the grain size is reduced has been shown not to occur in the high pressure experiments. Work performed under the auspices of the U.S. Dept. of Energy by Lawrence Livermore National Lab under contract DE-AC52-07NA273.

  16. Formulation of dynamical theory of X-ray diffraction for perfect crystals in the Laue case using the Riemann surface.

    Science.gov (United States)

    Saka, Takashi

    2016-05-01

    The dynamical theory for perfect crystals in the Laue case was reformulated using the Riemann surface, as used in complex analysis. In the two-beam approximation, each branch of the dispersion surface is specified by one sheet of the Riemann surface. The characteristic features of the dispersion surface are analytically revealed using four parameters, which are the real and imaginary parts of two quantities specifying the degree of departure from the exact Bragg condition and the reflection strength. By representing these parameters on complex planes, these characteristics can be graphically depicted on the Riemann surface. In the conventional case, the absorption is small and the real part of the reflection strength is large, so the formulation is the same as the traditional analysis. However, when the real part of the reflection strength is small or zero, the two branches of the dispersion surface cross, and the dispersion relationship becomes similar to that of the Bragg case. This is because the geometrical relationships among the parameters are similar in both cases. The present analytical method is generally applicable, irrespective of the magnitudes of the parameters. Furthermore, the present method analytically revealed many characteristic features of the dispersion surface and will be quite instructive for further numerical calculations of rocking curves.

  17. Influence of anisotropy effect and internal stresses upon the superconductive critical temperature of plastically deformed tin

    International Nuclear Information System (INIS)

    Wagner, D.; Stangler, F.

    1976-01-01

    The influence of plastic deformation on the superconductive critical temperature of tin single crystals has been investigated experimentally. It was shown by measurements that the lattice defects produced by plastic deformation lead to an anisotropy effect (according to the theory of Markowitz and Kadanoff), as do impurities in alloyed material. The decrease in T/sub c/ due to this effect can be measured, however, only with samples of certain special orientations. Samples with other orientations show an increase in T/sub c/, which can be explained by the assumption of internal stresses from dislocation pileups. A model is discussed which accounts for the measured rise in T/sub c/

  18. Semi-analytical quasi-normal mode theory for the local density of states in coupled photonic crystal cavity-waveguide structures

    DEFF Research Database (Denmark)

    de Lasson, Jakob Rosenkrantz; Kristensen, Philip Trøst; Mørk, Jesper

    2015-01-01

    We present and validate a semi-analytical quasi-normal mode (QNM) theory for the local density of states (LDOS) in coupled photonic crystal (PhC) cavity-waveguide structures. By means of an expansion of the Green's function on one or a few QNMs, a closed-form expression for the LDOS is obtained, ......-trivial spectrum with a peak and a dip is found, which is reproduced only when including both the two relevant QNMs in the theory. In both cases, we find relative errors below 1% in the bandwidth of interest.......We present and validate a semi-analytical quasi-normal mode (QNM) theory for the local density of states (LDOS) in coupled photonic crystal (PhC) cavity-waveguide structures. By means of an expansion of the Green's function on one or a few QNMs, a closed-form expression for the LDOS is obtained......, and for two types of two-dimensional PhCs, with one and two cavities side-coupled to an extended waveguide, the theory is validated against numerically exact computations. For the single cavity, a slightly asymmetric spectrum is found, which the QNM theory reproduces, and for two cavities a non...

  19. Recent advances in continuum plasticity: phenomenological modeling and experimentation using X-ray diffraction

    Science.gov (United States)

    Edmiston, John Kearney

    This work explores the field of continuum plasticity from two fronts. On the theory side, we establish a complete specification of a phenomenological theory of plasticity for single crystals. The model serves as an alternative to the popular crystal plasticity formulation. Such a model has been previously proposed in the literature; the new contribution made here is the constitutive framework and resulting simulations. We calibrate the model to available data and use a simple numerical method to explore resulting predictions in plane strain boundary value problems. Results show promise for further investigation of the plasticity model. Conveniently, this theory comes with a corresponding experimental tool in X-ray diffraction. Recent advances in hardware technology at synchrotron sources have led to an increased use of the technique for studies of plasticity in the bulk of materials. The method has been successful in qualitative observations of material behavior, but its use in quantitative studies seeking to extract material properties is open for investigation. Therefore in the second component of the thesis several contributions are made to synchrotron X-ray diffraction experiments, in terms of method development as well as the quantitative reporting of constitutive parameters. In the area of method development, analytical tools are developed to determine the available precision of this type of experiment—a crucial aspect to determine if the method is to be used for quantitative studies. We also extract kinematic information relating to intragranular inhomogeneity which is not accessible with traditional methods of data analysis. In the area of constitutive parameter identification, we use the method to extract parameters corresponding to the proposed formulation of plasticity for a titanium alloy (HCP) which is continuously sampled by X-ray diffraction during uniaxial extension. These results and the lessons learned from the efforts constitute early reporting

  20. Ability Structure in 10-11 Year-Old Children and the Theory of Fluid and Crystallized Intelligence

    Science.gov (United States)

    Undheim, Johan Olav

    1976-01-01

    Using a simple structure factor analysis of test data of 144 fourth grade children in Norway, second order factors interpreted to represent Broad Visualization, Speediness, Fluid, and Crystallized intelligence intercorrelated substantially, the correlation between Fluid and Crystallized intelligence being the highest. (Author/BW)

  1. Measuring order in disordered systems and disorder in ordered systems: Random matrix theory for isotropic and nematic liquid crystals and its perspective on pseudo-nematic domains

    Science.gov (United States)

    Zhao, Yan; Stratt, Richard M.

    2018-05-01

    Surprisingly long-ranged intermolecular correlations begin to appear in isotropic (orientationally disordered) phases of liquid crystal forming molecules when the temperature or density starts to close in on the boundary with the nematic (ordered) phase. Indeed, the presence of slowly relaxing, strongly orientationally correlated, sets of molecules under putatively disordered conditions ("pseudo-nematic domains") has been apparent for some time from light-scattering and optical-Kerr experiments. Still, a fully microscopic characterization of these domains has been lacking. We illustrate in this paper how pseudo-nematic domains can be studied in even relatively small computer simulations by looking for order-parameter tensor fluctuations much larger than one would expect from random matrix theory. To develop this idea, we show that random matrix theory offers an exact description of how the probability distribution for liquid-crystal order parameter tensors converges to its macroscopic-system limit. We then illustrate how domain properties can be inferred from finite-size-induced deviations from these random matrix predictions. A straightforward generalization of time-independent random matrix theory also allows us to prove that the analogous random matrix predictions for the time dependence of the order-parameter tensor are similarly exact in the macroscopic limit, and that relaxation behavior of the domains can be seen in the breakdown of the finite-size scaling required by that random-matrix theory.

  2. Study on the temperature gradient evolution of large size nonlinear crystal based on the fluid-solid coupling theory

    Science.gov (United States)

    Sun, F. Z.; Zhang, P.; Liang, Y. C.; Lu, L. H.

    2014-09-01

    In the non-critical phase-matching (NCPM) along the Θ =90° direction, ADP and DKDP crystals which have many advantages, including a large effective nonlinear optical coefficient, a small PM angular sensitivity and non beam walk-off, at the non-critical phase-matching become the competitive candidates in the inertial confinement fusion(ICF) facility, so the reasonable temperature control of crystals has become more and more important .In this paper, the fluid-solid coupling models of ADP crystal and DKDP crystal which both have anisotropic thermal conductivity in the states of vacuum and non-vacuum were established firstly, and then simulated using the fluid analysis software Fluent. The results through the analysis show that the crystal surface temperature distribution is a ring shape, the temperature gradients in the direction of the optical axis both the crystals are 0.02°C and 0.01°C due to the air, the lowest temperature points of the crystals are both at the center of surface, and the temperatures are lower than 0.09°C and 0.05°C compared in the vacuum and non-vacuum environment, then propose two designs for heating apparatus.

  3. Influence of heat-treatment on microstructure and plastic deformation behavior in Ni3V single crystals with the D022 structure

    International Nuclear Information System (INIS)

    Hagihara, K; Mori, M; Kishimoto, T; Umakoshi, Y

    2009-01-01

    The control of microstructure in Ni 3 V single crystals such as variant and anti-phase boundary (APD) was attempted by quenching from the disordered state followed by annealing at several temperatures. In the heat-treatments, the microstructure strongly varied depending on the quenching speed from the disordered state. In slow-quenching, the lamellar structure composed of two variants was developed after annealing, as reported in many polycrystalline samples. However, only one of three variants was preferentially grown in the specimen rapidly quenched from the disordered state followed by annealing. The yield stress of slow-quenched specimen showed more than twice the value of the fast-quenched specimen.

  4. Plastic dosimeter

    International Nuclear Information System (INIS)

    Nagai, Shiro; Matsuda, Kohji.

    1988-01-01

    The report outlines major features and applications of plastic dosimeters. Some plastic dosimeters, including the CTA and PVC types, detect the response of the plastic material itself to radiations while others, such as pigment-added plastic dosimeters, contain additives as radiation detecting material. Most of these dosimeters make use of color centers produced in the dosimeter by radiations. The PMMA dosimeter is widely used in the field of radiation sterilization of food, feed and medical apparatus. The blue cellophane dosimeter is easy to handle if calibrated appropriately. The rad-color dosimeter serves to determine whether products have been irradiated appropriately. The CTA dosimeter has better damp proofing properties than the blue cellophane type. The pigment-added plastic dosimeter consists of a resin such as nylon, CTA or PVC that contains a dye. Some other plastic dosimeters are also described briefly. Though having many advantages, these plastic dosimeter have disadvantages as well. Some of their major disadvantages, including fading as well as large dependence on dose, temperature, humidity and anviroment, are discussed. (Nogami, K.)

  5. Structural, optical, mechanical and density functional theory studies of 1H-pyrazol-2-ium hydrogen oxalate crystal

    Energy Technology Data Exchange (ETDEWEB)

    Devi, P. Karthiga, E-mail: karthvi19@gmail.com; Venkatachalam, K.

    2016-11-01

    In the present work, we have grown 1H- pyrazol-2-ium hydrogen oxalate single crystal by slow evaporation solution growth technique. The lattice parameters are determined from single crystal X ray diffraction studies. The functional groups present in the compound are confirmed by Fourier transform infrared spectroscopy. UV-Vis analysis shows that the crystal has a wide transparency window. Vicker's hardness test has been carried out to estimate the stiffness constant, fracture toughness, brittleness index and yield strength of the crystal. Density functional study B3LYP method at 6-31 G (d, p) has been performed to study the optimized structure, HOMO-LUMO energy gap, hyperpolarizability and thermodynamic properties. - Highlights: • The title compound was analyzed using FTIR and UV–Vis spectroscopy. • Mechanical study was carried out using Vicker's hardness test. • Optimized molecular geometry was determined using DFT method. • Hydrogen bonding interaction was studied through NBO analysis.

  6. Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory.

    Science.gov (United States)

    Murata, Koichi; Kirkham, Christopher; Shimomura, Masaru; Nitta, Kiyofumi; Uruga, Tomoya; Terada, Yasuko; Nittoh, Koh-Ichi; Bowler, David R; Miki, Kazushi

    2017-04-20

    We successfully characterized the local structures of Bi atoms in a wire-δ-doped layer (1/8 ML) in a Si crystal, using wavelength dispersive fluorescence x-ray absorption fine structure at the beamline BL37XU, in SPring-8, with the help of density functional theory calculations. It was found that the burial of Bi nanolines on the Si(0 0 1) surface, via growth of Si capping layer at 400 °C by molecular beam epitaxy, reduced the Bi-Si bond length from [Formula: see text] to [Formula: see text] Å. We infer that following epitaxial growth the Bi-Bi dimers of the nanoline are broken, and the Bi atoms are located at substitutional sites within the Si crystal, leading to the shorter Bi-Si bond lengths.

  7. Constraints on the evolution of phenotypic plasticity

    DEFF Research Database (Denmark)

    Murren, Courtney J; Auld, Josh R.; Callahan, Hilary S

    2015-01-01

    Phenotypic plasticity is ubiquitous and generally regarded as a key mechanism for enabling organisms to survive in the face of environmental change. Because no organism is infinitely or ideally plastic, theory suggests that there must be limits (for example, the lack of ability to produce...... an optimal trait) to the evolution of phenotypic plasticity, or that plasticity may have inherent significant costs. Yet numerous experimental studies have not detected widespread costs. Explicitly differentiating plasticity costs from phenotype costs, we re-evaluate fundamental questions of the limits...... to the evolution of plasticity and of generalists vs specialists. We advocate for the view that relaxed selection and variable selection intensities are likely more important constraints to the evolution of plasticity than the costs of plasticity. Some forms of plasticity, such as learning, may be inherently...

  8. PLASTIC SURGERY

    African Journals Online (AJOL)

    Department of Plastic and Reconstructive Surgery Sefako Makgatho Health Science University, ... We report on a pilot study on the use of a circumareolar excision and the use of .... and 1 gynecomastia patient) requested reduction in NAC size.

  9. Plastic Fishes

    CERN Multimedia

    Trettnak, Wolfgang

    2015-01-01

    In terms of weight, the plastic pollution in the world’s oceans is estimated to be around 300,000 tonnes. This plastic comes from both land-based and ocean-based sources. A lecture at CERN by chemist Wolfgang Trettnak addressed this issue and highlighted the role of art in raising people’s awareness. The slideshow below gives you a taste of the artworks by Wolfgang Trettnak and Margarita Cimadevila.

  10. Multi-scale Modeling of Plasticity in Tantalum.

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Hojun [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Battaile, Corbett Chandler. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Carroll, Jay [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Buchheit, Thomas E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Boyce, Brad [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Weinberger, Christopher [Drexel Univ., Philadelphia, PA (United States)

    2015-12-01

    In this report, we present a multi-scale computational model to simulate plastic deformation of tantalum and validating experiments. In atomistic/ dislocation level, dislocation kink- pair theory is used to formulate temperature and strain rate dependent constitutive equations. The kink-pair theory is calibrated to available data from single crystal experiments to produce accurate and convenient constitutive laws. The model is then implemented into a BCC crystal plasticity finite element method (CP-FEM) model to predict temperature and strain rate dependent yield stresses of single and polycrystalline tantalum and compared with existing experimental data from the literature. Furthermore, classical continuum constitutive models describing temperature and strain rate dependent flow behaviors are fit to the yield stresses obtained from the CP-FEM polycrystal predictions. The model is then used to conduct hydro- dynamic simulations of Taylor cylinder impact test and compared with experiments. In order to validate the proposed tantalum CP-FEM model with experiments, we introduce a method for quantitative comparison of CP-FEM models with various experimental techniques. To mitigate the effects of unknown subsurface microstructure, tantalum tensile specimens with a pseudo-two-dimensional grain structure and grain sizes on the order of millimeters are used. A technique combining an electron back scatter diffraction (EBSD) and high resolution digital image correlation (HR-DIC) is used to measure the texture and sub-grain strain fields upon uniaxial tensile loading at various applied strains. Deformed specimens are also analyzed with optical profilometry measurements to obtain out-of- plane strain fields. These high resolution measurements are directly compared with large-scale CP-FEM predictions. This computational method directly links fundamental dislocation physics to plastic deformations in the grain-scale and to the engineering-scale applications. Furthermore, direct

  11. GREEN PLASTIC: A NEW PLASTIC FOR PACKAGING

    OpenAIRE

    Mr. Pankaj Kumar*, Sonia

    2016-01-01

    This paper gives a brief idea about a new type of plastic called as bio-plastic or green plastic. Plastic is used as a packaging material for various products, but this plastic is made up of non renewable raw materials. There are various disadvantages of using conventional plastic like littering, CO2 production, non-degradable in nature etc. To overcome these problems a new type of plastic is discovered called bio-plastic or green plastic. Bio-plastic is made from renewable resources and also...

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

    International Nuclear Information System (INIS)

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

    1998-01-01

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

  13. Mechanically equivalent elastic-plastic deformations and the problem of plastic spin

    Directory of Open Access Journals (Sweden)

    Steigmann David J.

    2011-01-01

    Full Text Available The problem of plastic spin is phrased in terms of a notion of mechanical equivalence among local intermediate configurations of an elastic/ plastic crystalline solid. This idea is used to show that, without further qualification, the plastic spin may be suppressed at the constitutive level. However, the spin is closely tied to an underlying undistorted crystal lattice which, once specified, eliminates the freedom afforded by mechanical equivalence. As a practical matter a constitutive specification of plastic spin is therefore required. Suppression of plastic spin thus emerges as merely one such specification among many. Restrictions on these are derived in the case of rate-independent response.

  14. Finite element analysis of a finite-strain plasticity problem

    International Nuclear Information System (INIS)

    Crose, J.G.; Fong, H.H.

    1984-01-01

    A finite-strain plasticity analysis was performed of an engraving process in a plastic rotating band during the firing of a gun projectile. The aim was to verify a nonlinear feature of the NIFDI/RB code: plastic large deformation analysis of nearly incompressible materials using a deformation theory of plasticity approach and a total Lagrangian scheme. (orig.)

  15. Crystal Structure of Botulinum Neurotoxin A2 in Complex with the Human Protein Receptor SV2C Reveals Plasticity in Receptor Binding

    Directory of Open Access Journals (Sweden)

    Robert Gustafsson

    2018-04-01

    Full Text Available Botulinum neurotoxins (BoNTs are a family of highly dangerous bacterial toxins, with seven major serotypes (BoNT/A-G. Members of BoNTs, BoNT/A1 and BoNT/B1, have been utilized to treat an increasing number of medical conditions. The clinical trials are ongoing for BoNT/A2, another subtype of BoNT/A, which showed promising therapeutic properties. Both BoNT/A1 and BoNT/A2 utilize three isoforms of synaptic vesicle protein SV2 (SV2A, B, and C as their protein receptors. We here present a high resolution (2.0 Å co-crystal structure of the BoNT/A2 receptor-binding domain in complex with the human SV2C luminal domain. The structure is similar to previously reported BoNT/A-SV2C complexes, but a shift of the receptor-binding segment in BoNT/A2 rotates SV2C in two dimensions giving insight into the dynamic behavior of the interaction. Small differences in key residues at the binding interface may influence the binding to different SV2 isoforms, which may contribute to the differences between BoNT/A1 and BoNT/A2 observed in the clinic.

  16. Hydrogen-plasticity in the austenitic alloys; Interactions hydrogene-plasticite dans les alliages austenitiques

    Energy Technology Data Exchange (ETDEWEB)

    De lafosse, D. [Ecole Nationale Superieure des Mines, Lab. PECM-UMR CNRS 5146, 42 - Saint-Etienne (France)

    2007-07-01

    This presentation deals with the hydrogen effects under stresses corrosion, in austenitic alloys. The objective is to validate and characterize experimentally the potential and the limits of an approach based on an elastic theory of crystal defects. The first part is devoted to the macroscopic characterization of dynamic hydrogen-dislocations interactions by aging tests. then the hydrogen influence on the plasticity is evaluated, using analytical classic models of the elastic theory of dislocations. The hydrogen influence on the flow stress of bcc materials is analyzed experimentally with model materials. (A.L.B.)

  17. Plastic condoms.

    Science.gov (United States)

    1968-01-01

    Only simple equipment, simple technology and low initial capital investment are needed in their manufacture. The condoms can be made by people who were previously unskilled or only semi-skilled workers. Plastic condoms differ from those made of latex rubber in that the nature of the plastic film allows unlimited shelf-life. Also, the plastic has a higher degree of lubricity than latex rubber; if there is a demand for extra lubrication in a particular market, this can be provided. Because the plastic is inert, these condoms need not be packaged in hermetically sealed containers. All these attributes make it possible to put these condoms on the distributors' shelves in developing countries competitively with rubber condoms. The shape of the plastic condom is based on that of the lamb caecum, which has long been used as luxury-type condom. The plastic condom is made from plastic film (ethylene ethyl acrilate) of 0.001 inch (0.0254 mm.) thickness. In addition, a rubber ring is provided and sealed into the base of the condom for retention during coitus. The advantage of the plastic condom design and the equipment on which it is made is that production can be carried out either in labour-intensive economy or with varying degrees of mechanization and automation. The uniform, finished condom if made using previously untrained workers. Training of workers can be done in a matter of hours on the two machines which are needed to produce and test the condoms. The plastic film is provided on a double wound roll, and condom blanks are prepared by means of a heat-sealing die on the stamping machine. The rubber rings are united to the condom blanks on an assembly machine, which consists of a mandrel and heat-sealing equipment to seal the rubber ring to the base of the condom. Built into the assembly machine is a simple air-testing apparatus that can detect the smallest pinhole flaw in a condom. The manufacturing process is completed by unravelling the condom from the assembly

  18. Magical Engineering Plastic

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Gwang Ung

    1988-01-15

    This book introduces engineering plastic about advantage of engineering plastic, plastic material from processing method, plastic shock, plastic until now, background of making of engineering plastic, wonderful engineering plastic science such as a high molecule and molecule, classification of high molecule, difference between metal and high molecule, heat and high molecule materials, and property of surface, engineering plastic of dream like from linseed oil to aramid, small dictionary of engineering plastic.

  19. Magical Engineering Plastic

    International Nuclear Information System (INIS)

    Kim, Gwang Ung

    1988-01-01

    This book introduces engineering plastic about advantage of engineering plastic, plastic material from processing method, plastic shock, plastic until now, background of making of engineering plastic, wonderful engineering plastic science such as a high molecule and molecule, classification of high molecule, difference between metal and high molecule, heat and high molecule materials, and property of surface, engineering plastic of dream like from linseed oil to aramid, small dictionary of engineering plastic.

  20. Mixed plastics recycling technology

    CERN Document Server

    Hegberg, Bruce

    1995-01-01

    Presents an overview of mixed plastics recycling technology. In addition, it characterizes mixed plastics wastes and describes collection methods, costs, and markets for reprocessed plastics products.

  1. Pervasive plastic

    Science.gov (United States)

    2018-05-01

    Human manipulation of hydrocarbons — as fuel and raw materials for modern society — has changed our world and the indelible imprint we will leave in the rock record. Plastics alone have permeated our lives and every corner of our planet.

  2. Plastic fish

    CERN Multimedia

    Antonella Del Rosso

    2015-01-01

    In terms of weight, the plastic pollution in the world’s oceans is estimated to be around 300,000 tonnes. This plastic comes from both land-based and ocean-based sources. A lecture at CERN by chemist Wolfgang Trettnak addressed this issue and highlighted the role of art in raising people’s awareness.   Artwork by Wolfgang Trettnak. Packaging materials, consumer goods (shoes, kids’ toys, etc.), leftovers from fishing and aquaculture activities… our oceans and beaches are full of plastic litter. Most of the debris from beaches is plastic bottles. “PET bottles have high durability and stability,” explains Wolfgang Trettnak, a chemist by education and artist from Austria, who gave a lecture on this topic organised by the Staff Association at CERN on 26 May. “PET degrades very slowly and the estimated lifetime of a bottle is 450 years.” In addition to the beach litter accumulated from human use, rivers bring several ki...

  3. Plastic deformation

    NARCIS (Netherlands)

    Sitter, de L.U.

    1937-01-01

    § 1. Plastic deformation of solid matter under high confining pressures has been insufficiently studied. Jeffreys 1) devotes a few paragraphs to deformation of solid matter as a preface to his chapter on the isostasy problem. He distinguishes two properties of solid matter with regard to its

  4. Organizational Heritage and Entrepreneurship: Steven Klepper’s Theories Reflected in the Emergence and Growth of the Plastic Molds Industry in Portugal

    NARCIS (Netherlands)

    Costa, Carla

    2015-01-01

    This paper reviews the history of the emergence of the molds and plastics industries in Portugal, finding that this history fits nicely with the accounts—originally proposed in Steven Klepper’s various works—of new industries emerging from older, related industries, and regional clusters emerging

  5. The Plastic Tension Field Method

    DEFF Research Database (Denmark)

    Hansen, Thomas

    2005-01-01

    This paper describes a calculation method for steel plate girders with transverse web stiffeners subjected to shear. It may be used for predicting the failure load or, as a design method, to determine the optimal amount of internal web stiffeners. The new method is called the plastic tension field...... method. The method is based on the theory of plasticity and is analogous to the so-called diagonal compression field method developed for reinforced concrete beams with transverse stirrups, which is adopted in the common European concrete code (Eurocode 2). Many other theories have been developed...

  6. plastic waste recycling

    African Journals Online (AJOL)

    Dr Ahmed

    incinerators is increasing around the world. Discarded plastic products ... Agency (EPA) estimated that the amount of plastics throw away is. 50 % greater in the ... The waste plastics were identified using the Society of the Plastic. Industry (SPI) ...

  7. FIBER LASER CONSTRUCTION AND THEORY INCLUDING FIBER BRAGG GRATINGS Photonic Crystal Fibers (PCFs) and applications of gas filled PCFs

    Energy Technology Data Exchange (ETDEWEB)

    Sutton, Jacob O. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-08

    The principles used in fiber lasers have been around for a while but it is only within the past few years that fiber lasers have become commercially available and used in high power laser applications. This paper will focus on the basic design principles of fiber lasers, including fiber Bragg gratings, principles of operation, and forms of non-linear effects. It will describe the type and associated doping of the fiber used and difficult designs used to guide energy from the pump to the active medium. Topics covered include fiber laser design, fiber Bragg gratings, materials used, differences in quantum energy loss, thermo-optical effects, stimulated Raman scattering, Brillouin scattering, photonic crystal fibers and applications of gas filled Photonic Crystal Fibers (PCFs). Thanks to fiber lasers, the energy required to produce high power lasers has greatly dropped and as such we can now produce kW power using a standard 120V 15A circuit. High power laser applications are always requiring more power. The fiber laser can now deliver the greater power that these applications demand. Future applications requiring more power than can be combined using standard materials or configurations will need to be developed to overcome the high energy density and high non-linear optical scattering effects present during high power operations.

  8. Magnetic ions in crystals

    CERN Document Server

    Stevens, K W

    2014-01-01

    There have been many demonstrations, particularly for magnetic impurity ions in crystals, that spin-Hamiltonians are able to account for a wide range of experimental results in terms of much smaller numbers of parameters. Yet they were originally derived from crystal field theory, which contains a logical flaw; electrons on the magnetic ions are distinguished from those on the ligands. Thus there is a challenge: to replace crystal field theory with one of equal or greater predictive power that is based on a surer footing. The theory developed in this book begins with a generic Hamiltonian, on

  9. A new effective correlation mean-field theory for the ferromagnetic spin-1 Blume-Capel model in a transverse crystal field

    Science.gov (United States)

    Roberto Viana, J.; Rodriguez Salmon, Octavio D.; Neto, Minos A.; Carvalho, Diego C.

    2018-02-01

    A new approximation technique is developed so as to study the quantum ferromagnetic spin-1 Blume-Capel model in the presence of a transverse crystal field in the square lattice. Our proposal consists of approaching the spin system by considering islands of finite clusters whose frontiers are surrounded by noninteracting spins that are treated by the effective-field theory. The resulting phase diagram is qualitatively correct, in contrast to most effective-field treatments, in which the first-order line exhibits spurious behavior by not being perpendicular to the anisotropy axis at low-temperatures. The effect of the transverse anisotropy is also verified by the presence of quantum phase transitions. The possibility of using larger sizes constitutes an advantage to other approaches where the implementation of larger sizes is computationally costly.

  10. Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics.

    Science.gov (United States)

    Hayakawa, Daichi; Nishiyama, Yoshiharu; Mazeau, Karim; Ueda, Kazuyoshi

    2017-09-08

    Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the velocity correlation functions of hydroxyl groups involved in hydrogen bonds were calculated. For the Iβ allomorph, HB network A, which is dominant according to the neutron diffraction data, was stable, and the power spectrum represented the essential features of the experimental IR spectra. In contrast, network B, which is a minor structure, was unstable because its hydroxymethyl groups reoriented during the CPMD simulation, yielding a different crystal structure to that determined by experiments. For the II allomorph, a HB network A is proposed based on diffraction data, whereas molecular modeling identifies an alternative network B. Our simulations showed that the interaction energies of the cellulose II (B) model are slightly more favorable than model II(A). However, the evaluation of the free energy should be waited for the accurate determination from the energy point of view. For the IR calculation, cellulose II (B) model reproduces the spectra better than model II (A). Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Supramolecular network through Nsbnd H…O, Osbnd H…O and Csbnd H…O hydrogen bonding interaction and density functional theory studies of 4-methylanilinium-3-carboxy-4-hydroxybenzenesulphonate crystal

    Science.gov (United States)

    Rajkumar, M.; Muthuraja, P.; Dhandapani, M.; Chandramohan, A.

    2018-02-01

    By utilizing the hydrogen bonding strategy, 4-methylanilinium-3-hydroxy-4-corboxy-benzenesulphonate (4MABS), an organic proton transfer molecular salt was synthesized and single crystals of it were successfully grown by slow solvent evaporation solution growth technique at ambient temperature. The 1H and 13C NMR spectra were recorded to establish the molecular structure of the title salt. The single crystal XRD analysis reveals that the title salt crystallizes in monoclinic crystal system with centrosymmetric space group, P21/n. Further, the title salt involves extensive intermolecular Nsbnd H…O, Osbnd H…O and Csbnd H…O as well as intramolecular Osbnd H…O hydrogen bonding interactions to construct supramolecular architecture. All quantum chemical calculations were performed at the level of density functional theory (DFT) with B3LYP functional using 6-311G (d,p) basis atomic set. The photoluminescence spectrum was recorded to explore the emission property of the title crystal. The presence of the various vibrational modes and functional groups in the synthesized salt was confirmed by FT-IR studies. The thermal behaviour of title crystal was established employing TG/DTA analyses. The mechanical properties of the grown crystal were determined by Vicker's microhardness studies. Dielectric measurements were carried out on the grown crystal at a different temperature to evaluate electrical properties.

  12. A study on density functional theory of the effect of pressure on the formation and migration enthalpies of intrinsic point defects in growing single crystal Si

    Science.gov (United States)

    Sueoka, Koji; Kamiyama, Eiji; Kariyazaki, Hiroaki

    2012-05-01

    In 1982, Voronkov presented a model describing point defect behavior during the growth of single crystal Si from a melt and derived an expression to predict if the crystal was vacancy- or self-interstitial-rich. Recently, Vanhellemont claimed that one should take into account the impact of compressive stress introduced by the thermal gradient at the melt/solid interface by considering the hydrostatic pressure dependence of the formation enthalpy of the intrinsic point defects. To evaluate the impact of thermal stress more correctly, the pressure dependence of both the formation enthalpy (Hf) and the migration enthalpy (Hm) of the intrinsic point defects should be taken into account. Furthermore, growing single crystal Si is not under hydrostatic pressure but almost free of external pressure (generally in Ar gas under reduced pressure). In the present paper, the dependence of Hf and Hm on the pressure P, or in other words, the pressure dependence of the formation energy (Ef) and the relaxation volume (vf), is quantified by density functional theory calculations. Although a large number of ab initio calculations of the properties of intrinsic point defects have been published during the last years, calculations for Si crystals under pressure are rather scarce. For vacancies V, the reported pressure dependences of HfV are inconsistent. In the present study, by using 216-atom supercells with a sufficient cut-off energy and mesh of k-points, the neutral I and V are found to have nearly constant formation energies EfI and EfV for pressures up to 1 GPa. For the relaxation volume, vfI is almost constant while vfV decreases linearly with increasing pressure P. In case of the hydrostatic pressure Ph, the calculated formation enthalpy HfI and migration enthalpy HmI at the [110] dumbbell site are given by HfI = 3.425 - 0.057 × Ph (eV) and HmI = 0.981 - 0.039 × Ph (eV), respectively, with Ph given in GPa. The calculated HfV and HmV dependencies on Ph given by HfV = 3.543 - 0

  13. Teoria das inteligências fluida e cristalizada: início e evolução The fluid and crystallized intelligence theory: beginnings and development

    Directory of Open Access Journals (Sweden)

    Patrícia Waltz Schelini

    2006-12-01

    Full Text Available O objetivo deste estudo é apresentar a evolução da teoria das inteligências fluida e cristalizada. Assim, discute-se como a concepção de dois fatores gerais, denominados Inteligência Fluida e Cristalizada, ou Gf-Gc, foi capaz de conciliar modelos de compreensão da inteligência, como os desenvolvidos por Spearman, Thorndike e Thurstone. A princípio uma representação dicotômica da inteligência, o modelo Gf-Gc sofreu modificações desde a década de 1960, sendo sua versão mais recente conhecida como teoria das capacidades cognitivas de Cattell-Horn-Carroll. Conclui-se que a disseminação desta teoria permitirá que a inteligência seja representada, não por meio de uma capacidade única e estática, mas por múltiplas formas e passíveis de estimulação.The goal of this study is to present the development of the fluid and crystallized intelligence theory. The conception of these two broad abilities, named Fluid and Crystallized Intelligence factors, or Gf-Gc, is discussed as capable of conciliating conceptions as those proposed by Spearman, Thornike and Thurstone. Initially a dichotomous representation of intelligence, the Gf-Gc model was modified since the 1960's and the most recent version is named Cattell-Horn-Carroll theory of cognitive abilities. It is concluded that this model will facilitate and improve the understanding of intelligence not as an unique and immutable capacity, but composed by multiple and modifiable capacities.

  14. The Prism Plastic Calorimeter (PPC)

    CERN Multimedia

    2002-01-01

    This proposal supports two goals: \\\\ \\\\ First goal:~~Demonstrate that current, widely used plastic technologies allow to design Prism Plastic Calorimeter~(PPC) towers with a new ``liquid crystal'' type plastic called Vectra. It will be shown that this technique meets the requirements for a LHC calorimeter with warm liquids: safety, hermeticity, hadronic compensation, resolution and time response. \\\\ \\\\ Second goal:~~Describe how one can design a warm liquid calorimeter integrated into a LHC detector and to list the advantages of the PPC: low price, minimum of mechanical structures, minimum of dead space, easiness of mechanical assembly, accessibility to the electronics, possibility to recirculate the liquid. The absorber and the electronic being outside of the liquid and easily accessible, one has maximum flexibility to define them. \\\\ \\\\ The R&D program, we define here aims at showing the feasibility of these new ideas by building nine towers of twenty gaps and exposing them to electron and hadron beams.

  15. High-temperature discrete dislocation plasticity

    Science.gov (United States)

    Keralavarma, S. M.; Benzerga, A. A.

    2015-09-01

    A framework for solving problems of dislocation-mediated plasticity coupled with point-defect diffusion is presented. The dislocations are modeled as line singularities embedded in a linear elastic medium while the point defects are represented by a concentration field as in continuum diffusion theory. Plastic flow arises due to the collective motion of a large number of dislocations. Both conservative (glide) and nonconservative (diffusion-mediated climb) motions are accounted for. Time scale separation is contingent upon the existence of quasi-equilibrium dislocation configurations. A variational principle is used to derive the coupled governing equations for point-defect diffusion and dislocation climb. Superposition is used to obtain the mechanical fields in terms of the infinite-medium discrete dislocation fields and an image field that enforces the boundary conditions while the point-defect concentration is obtained by solving the stress-dependent diffusion equations on the same finite-element grid. Core-level boundary conditions for the concentration field are avoided by invoking an approximate, yet robust kinetic law. Aspects of the formulation are general but its implementation in a simple plane strain model enables the modeling of high-temperature phenomena such as creep, recovery and relaxation in crystalline materials. With emphasis laid on lattice vacancies, the creep response of planar single crystals in simple tension emerges as a natural outcome in the simulations. A large number of boundary-value problem solutions are obtained which depict transitions from diffusional to power-law creep, in keeping with long-standing phenomenological theories of creep. In addition, some unique experimental aspects of creep in small scale specimens are also reproduced in the simulations.

  16. Introduction to Computational Plasticity

    International Nuclear Information System (INIS)

    Hartley, P

    2006-01-01

    The focus of the book on computational plasticity embodies techniques of relevance not only to academic researchers, but also of interest to industrialists engaged in the production of components using bulk or sheet forming processes. Of particular interest is the guidance on how to create modules for use with the commercial system Abaqus for specific types of material behaviour. The book is in two parts, the first of which contains six chapters, starting with microplasticity, but predominantly on continuum plasticity. The first chapter on microplasticty gives a brief description of the grain structure of metals and the existence of slip systems within the grains. This provides an introduction to the concept of incompressibility during plastic deformation, the nature of plastic yield and the importance of the critically resolved shear stress on the slip planes (Schmid's law). Some knowledge of the notation commonly used to describe slip systems is assumed, which will be familiar to students of metallurgy, but anyone with a more general engineering background may need to undertake additional reading to understand the various descriptions. Chapter two introduces one of several yield criteria, that normally attributed to von Mises (though historians of mechanics might argue over who was first to develop the theory of yielding associated with strain energy density), and its two or three-dimensional representation as a yield surface. The expansion of the yield surface during plastic deformation, its translation due to kinematic hardening and the Bauschinger effect in reversed loading are described with a direct link to the material stress-strain curve. The assumption, that the increment of strain is normal to the yield surface, the normality principle, is introduced. Uniaxial loading of an elastic-plastic material is used as an example in which to develop expressions to describe increments in stress and strain. The full presentation of numerous expressions, tensors and

  17. Perturbation theory for nematic liquid crystals of axially symmetric molecules: Evaluation of fourth rank orientational order parameter

    International Nuclear Information System (INIS)

    Singh, K.

    1993-11-01

    Using a statistical mechanical perturbation theory for isotropic-nematic transition we report a calculation of second and fourth rank orientation order parameters and thermodynamic properties for a model system of prolate ellipsoids of revolution parameterized by its length-to-width ratio. The influence of attractive potential represented by dispersion interaction on a variety of thermodynamic properties is analysed. Inclusion of fourth rank orientational order parameter in calculation slightly changes the transition parameter. (author). 7 refs, 1 tab

  18. 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 formati...

  19. Three dimensional grain boundary modeling in polycrystalline plasticity

    Science.gov (United States)

    Yalçinkaya, Tuncay; Özdemir, Izzet; Fırat, Ali Osman

    2018-05-01

    At grain scale, polycrystalline materials develop heterogeneous plastic deformation fields, localizations and stress concentrations due to variation of grain orientations, geometries and defects. Development of inter-granular stresses due to misorientation are crucial for a range of grain boundary (GB) related failure mechanisms, such as stress corrosion cracking (SCC) and fatigue cracking. Local crystal plasticity finite element modelling of polycrystalline metals at micron scale results in stress jumps at the grain boundaries. Moreover, the concepts such as the transmission of dislocations between grains and strength of the grain boundaries are not included in the modelling. The higher order strain gradient crystal plasticity modelling approaches offer the possibility of defining grain boundary conditions. However, these conditions are mostly not dependent on misorientation of grains and can define only extreme cases. For a proper definition of grain boundary behavior in plasticity, a model for grain boundary behavior should be incorporated into the plasticity framework. In this context, a particular grain boundary model ([l]) is incorporated into a strain gradient crystal plasticity framework ([2]). In a 3-D setting, both bulk and grain boundary models are implemented as user-defined elements in Abaqus. The strain gradient crystal plasticity model works in the bulk elements and considers displacements and plastic slips as degree of freedoms. Interface elements model the plastic slip behavior, yet they do not possess any kind of mechanical cohesive behavior. The physical aspects of grain boundaries and the performance of the model are addressed through numerical examples.

  20. Plastic scintillator

    International Nuclear Information System (INIS)

    Andreeshchev, E.A.; Kilin, S.F.; Kavyrzina, K.A.

    1978-01-01

    A plastic scintillator for ionizing radiation detectors with high time resolution is suggested. To decrease the scintillation pulse width and to maintain a high light yield, the 4 1 , 4 5 -dibromo-2 1 , 2 5 , 5 1 , 5 5 -tetramethyl-n-quinquiphenyl (Br 2 Me 4 Ph) in combination with n-terphenyl (Ph 3 ) or 2, 5-diphenyloxadiazol-1, 3, 4 (PPD) is used as a luminescent addition. Taking into consideration the results of a special study, it is shown, that the following ratio of ingradients is the optimum one: 3-4 mass% Ph 3 or 4-7 mas% PPD + 2-5 mass% Br 2 Me 4 Ph + + polymeric base. The suggested scintillator on the basis of polystyrene has the light yield of 0.23-0.26 arbitrary units and the scintillation pulse duration at half-height is 0.74-0.84 ns

  1. Development and application of Darwin X-ray diffraction theory for structure and chemical composition determination in multilayered crystals

    International Nuclear Information System (INIS)

    Wojcik, M.; Gaca, J.; Turos, A.; Strupinski, W.

    2000-01-01

    The method of investigation of the chemical composition for quaternary heterostructures has been developed. To this end X-ray high resolution diffractometry and RBS methods were applied. This method consists in finding a best fit between experimental diffraction pattern and theoretical one calculated, employing Darwin dynamical diffraction theory for a given model of heterostructure. This procedure was applied to determine the chemical profile in the growth direction for InGaAsP/InP superlattices that were grown by MOCVD technology on 001 InP substrate. The relations between the chemical composition of In x Ga 1-x As y P 1-y layer, its lattice parameter, optoelectronic properties and growth conditions were found. (author)

  2. Effects of molecular packing in organic crystals on singlet fission with ab initio many body perturbation theory

    Science.gov (United States)

    Haber, Jonah; Refaely-Abramson, Sivan; da Jornada, Felipe H.; Louie, Steven G.; Neaton, Jeffrey B.

    Multi-exciton generation processes, in which multiple charge carriers are generated from a single photon, are mechanisms of significant interest for achieving efficiencies beyond the Shockley-Queisser limit of conventional p-n junction solar cells. One well-studied multiexciton process is singlet fission, whereby a singlet decays into two spin-correlated triplet excitons. Here, we use a newly developed computational approach to calculate singlet-fission coupling terms and rates with an ab initio Green's function formalism based on many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation approach. We compare results for crystalline pentacene and TIPS-pentacene and explore the effect of molecular packing on the singlet fission mechanism. This work is supported by the Department of Energy.

  3. Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation.

    Science.gov (United States)

    González-López, Jorge; Cockcroft, Jeremy K; Fernández-González, Ángeles; Jimenez, Amalia; Grau-Crespo, Ricardo

    2017-10-01

    The cobalt carbonate hydroxide Co 2 CO 3 (OH) 2 is a technologically important solid which is used as a precursor for the synthesis of cobalt oxides in a wide range of applications. It also has relevance as a potential immobilizer of the toxic element cobalt in the natural environment, but its detailed crystal structure is so far unknown. The structure of Co 2 CO 3 (OH) 2 has now been investigated using density functional theory (DFT) simulations and powder X-ray diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. Two possible monoclinic phases are considered, with closely related but symmetrically different crystal structures, based on those of the minerals malachite [Cu 2 CO 3 (OH) 2 ] and rosasite [Cu 1.5 Zn 0.5 CO 3 (OH) 2 ], as well as an orthorhombic phase that can be seen as a common parent structure for the two monoclinic phases, and a triclinic phase with the structure of the mineral kolwezite [Cu 1.34 Co 0.66 CO 3 (OH) 2 ]. The DFT simulations predict that the rosasite-like and malachite-like phases are two different local minima of the potential energy landscape for Co 2 CO 3 (OH) 2 and are practically degenerate in energy, while the orthorhombic and triclinic structures are unstable and experience barrierless transformations to the malachite phase upon relaxation. The best fit to the PXRD data is obtained using a rosasite model [monoclinic with space group P112 1 /n and cell parameters a = 3.1408 (4) Å, b = 12.2914 (17) Å, c = 9.3311 (16) Å and γ = 82.299 (16)°]. However, some features of the PXRD pattern are still not well accounted for by this refinement and the residual parameters are relatively poor. The relationship between the rosasite and malachite phases of Co 2 CO 3 (OH) 2 is discussed and it is shown that they can be seen as polytypes. Based on the similar calculated stabilities of these two polytypes, it is speculated that some level of stacking disorder could account for the poor

  4. Toxicological Threats of Plastic

    Science.gov (United States)

    Plastics pose both physical (e.g., entanglement, gastrointestinal blockage, reef destruction) and chemical threats (e.g., bioaccumulation of the chemical ingredients of plastic or toxic chemicals sorbed to plastics) to wildlife and the marine ecosystem.

  5. Perturbation Theory versus Thermodynamic Integration. Beyond a Mean-Field Treatment of Pair Correlations in a Nematic Model Liquid Crystal.

    Science.gov (United States)

    Schoen, Martin; Haslam, Andrew J; Jackson, George

    2017-10-24

    The phase behavior and structure of a simple square-well bulk fluid with anisotropic interactions is described in detail. The orientation dependence of the intermolecular interactions allows for the formation of a nematic liquid-crystalline phase in addition to the more conventional isotropic gas and liquid phases. A version of classical density functional theory (DFT) is employed to determine the properties of the model, and comparisons are made with the corresponding data from Monte Carlo (MC) computer simulations in both the grand canonical and canonical ensembles, providing a benchmark to assess the adequacy of the DFT results. A novel element of the DFT approach is the assumption that the structure of the fluid is dominated by intermolecular interactions in the isotropic fluid. A so-called augmented modified mean-field (AMMF) approximation is employed accounting for the influence of anisotropic interactions. The AMMF approximation becomes exact in the limit of vanishing density. We discuss advantages and disadvantages of the AMMF approximation with respect to an accurate description of isotropic and nematic branches of the phase diagram, the degree of orientational order, and orientation-dependent pair correlations. The performance of the AMMF approximations is found to be good in comparison with the MC data; the AMMF approximation has clear advantages with respect to an accurate and more detailed description of the fluid structure. Possible strategies to improve the DFT are discussed.

  6. On fracture in finite strain gradient plasticity

    DEFF Research Database (Denmark)

    Martínez Pañeda, Emilio; Niordson, Christian Frithiof

    2016-01-01

    In this work a general framework for damage and fracture assessment including the effect of strain gradients is provided. Both mechanism-based and phenomenological strain gradient plasticity (SGP) theories are implemented numerically using finite deformation theory and crack tip fields are invest......In this work a general framework for damage and fracture assessment including the effect of strain gradients is provided. Both mechanism-based and phenomenological strain gradient plasticity (SGP) theories are implemented numerically using finite deformation theory and crack tip fields...... are investigated. Differences and similarities between the two approaches within continuum SGP modeling are highlighted and discussed. Local strain hardening promoted by geometrically necessary dislocations (GNDs) in the vicinity of the crack leads to much higher stresses, relative to classical plasticity...... in the multiple parameter version of the phenomenological SGP theory. Since this also dominates the mechanics of indentation testing, results suggest that length parameters characteristic of mode I fracture should be inferred from nanoindentation....

  7. The phenomenon of resilient rotary curvature of hexagon selenium nanothin crystals grate around [001] within the framework of asymmetrical theory of resiliency

    International Nuclear Information System (INIS)

    Malkov, V.B.; Agalakov, S.P.; Malkov, A.V.; Malkov, O.V.; Pushin, V.G.; Shul'gin, B.V.

    2008-01-01

    The research of resilient rotary curvature of hexagon selenium nanothin (80-100 nm) crystals grate the method of translucent electronic microscopy. In view of the fact that reasons of resilient rotary curvature of hexagon selenium nanothin crystals grate around [001] remained not found out, the analysis of models of resilient rotary curvature of hexagon selenium crystals grate is conducted.

  8. Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function.

    Science.gov (United States)

    Pisutha-Arnond, N; Chan, V W L; Iyer, M; Gavini, V; Thornton, K

    2013-01-01

    We introduce a new approach to represent a two-body direct correlation function (DCF) in order to alleviate the computational demand of classical density functional theory (CDFT) and enhance the predictive capability of the phase-field crystal (PFC) method. The approach utilizes a rational function fit (RFF) to approximate the two-body DCF in Fourier space. We use the RFF to show that short-wavelength contributions of the two-body DCF play an important role in determining the thermodynamic properties of materials. We further show that using the RFF to empirically parametrize the two-body DCF allows us to obtain the thermodynamic properties of solids and liquids that agree with the results of CDFT simulations with the full two-body DCF without incurring significant computational costs. In addition, the RFF can also be used to improve the representation of the two-body DCF in the PFC method. Last, the RFF allows for a real-space reformulation of the CDFT and PFC method, which enables descriptions of nonperiodic systems and the use of nonuniform and adaptive grids.

  9. Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

    Energy Technology Data Exchange (ETDEWEB)

    Chernenkaya, A., E-mail: chernenk@uni-mainz.de [Graduate School Materials Science in Mainz, 55128 Mainz (Germany); Institut für Physik, Johannes Gutenberg-Universität, 55099 Mainz (Germany); Morherr, A.; Witt, S.; Krellner, C. [Physikalisches Institut, Goethe-Universität, 60438 Frankfurt am Main (Germany); Backes, S.; Popp, W.; Jeschke, H. O.; Valentí, R. [Institut für Theoretische Physik, Goethe-Universität, 60438 Frankfurt am Main (Germany); Kozina, X.; Nepijko, S. A.; Elmers, H. J.; Schönhense, G. [Institut für Physik, Johannes Gutenberg-Universität, 55099 Mainz (Germany); Bolte, M. [Institut für Anorganische Chemie, Goethe-Universität, 60438 Frankfurt am Main (Germany); Medjanik, K.; Öhrwall, G. [MAX-IV Laboratory, Lund University, 22100 Lund (Sweden); Baumgarten, M. [Max-Planck-Institut für Polymerforschung, 55021 Mainz (Germany)

    2016-07-21

    We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F{sub 4}TCNQ (where DTBDT is dithieno[2,3-d;2′,3′-d′] benzo[1,2-b;4,5-b′]dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F{sub 4} TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2.

  10. Small scale plasticity - an ad hoc review

    International Nuclear Information System (INIS)

    Ng, K S; Ngan, A H W

    2009-01-01

    Recent uniaxial compression experiments on FCC metallic micro-crystals revealed their unique deformation behaviour as compared to the bulk situation. The distinctive behaviour includes size-dependent proof strength, intermittent plasticity during loading and creep, low steady-state creep rate, heterogeneous slip, limited dislocation accumulation, etc. This paper reviews the key experimental observations as well as modelling efforts for the underlying mechanisms.

  11. Latent hardening size effect in small-scale plasticity

    Science.gov (United States)

    Bardella, Lorenzo; Segurado, Javier; Panteghini, Andrea; Llorca, Javier

    2013-07-01

    We aim at understanding the multislip behaviour of metals subject to irreversible deformations at small-scales. By focusing on the simple shear of a constrained single-crystal strip, we show that discrete Dislocation Dynamics (DD) simulations predict a strong latent hardening size effect, with smaller being stronger in the range [1.5 µm, 6 µm] for the strip height. We attempt to represent the DD pseudo-experimental results by developing a flow theory of Strain Gradient Crystal Plasticity (SGCP), involving both energetic and dissipative higher-order terms and, as a main novelty, a strain gradient extension of the conventional latent hardening. In order to discuss the capability of the SGCP theory proposed, we implement it into a Finite Element (FE) code and set its material parameters on the basis of the DD results. The SGCP FE code is specifically developed for the boundary value problem under study so that we can implement a fully implicit (Backward Euler) consistent algorithm. Special emphasis is placed on the discussion of the role of the material length scales involved in the SGCP model, from both the mechanical and numerical points of view.

  12. Latent hardening size effect in small-scale plasticity

    International Nuclear Information System (INIS)

    Bardella, Lorenzo; Panteghini, Andrea; Segurado, Javier; Llorca, Javier

    2013-01-01

    We aim at understanding the multislip behaviour of metals subject to irreversible deformations at small-scales. By focusing on the simple shear of a constrained single-crystal strip, we show that discrete Dislocation Dynamics (DD) simulations predict a strong latent hardening size effect, with smaller being stronger in the range [1.5 µm, 6 µm] for the strip height. We attempt to represent the DD pseudo-experimental results by developing a flow theory of Strain Gradient Crystal Plasticity (SGCP), involving both energetic and dissipative higher-order terms and, as a main novelty, a strain gradient extension of the conventional latent hardening. In order to discuss the capability of the SGCP theory proposed, we implement it into a Finite Element (FE) code and set its material parameters on the basis of the DD results. The SGCP FE code is specifically developed for the boundary value problem under study so that we can implement a fully implicit (Backward Euler) consistent algorithm. Special emphasis is placed on the discussion of the role of the material length scales involved in the SGCP model, from both the mechanical and numerical points of view. (paper)

  13. Pore annihilation in a single-crystal nickel-base superalloy during hot isostatic pressing: Experiment and modelling

    International Nuclear Information System (INIS)

    Epishin, Alexander; Fedelich, Bernard; Link, Thomas; Feldmann, Titus; Svetlov, Igor L.

    2013-01-01

    Pore annihilation during hot isostatic pressing (HIP) was investigated in the single-crystal nickel-base superalloy CMSX-4 experimentally by interrupted HIP tests at 1288 °C/103 MPa. The kinetics of pore annihilation was determined by density measurement and quantitative metallography. Transmission electron microscopy of a HIPed specimen showed that the pores shrink via dislocation movement on octahedral glide planes. Theoretically pore closure under HIP condition was modelled by the finite element method using crystal plasticity and large strain theories. The modelling gives a similar kinetics of pore annihilation as observed experimentally, however somewhat higher annihilation rate

  14. The plug-based nanovolume Microcapillary Protein Crystallization System (MPCS)

    International Nuclear Information System (INIS)

    Gerdts, Cory J.; Elliott, Mark; Lovell, Scott; Mixon, Mark B.; Napuli, Alberto J.; Staker, Bart L.; Nollert, Peter; Stewart, Lance

    2008-01-01

    The Microcapillary Protein Crystallization System (MPCS) is a new protein-crystallization technology used to generate nanolitre-sized crystallization experiments for crystal screening and optimization. Using the MPCS, diffraction-ready crystals were grown in the plastic MPCS CrystalCard and were used to solve the structure of methionine-R-sulfoxide reductase. The Microcapillary Protein Crystallization System (MPCS) embodies a new semi-automated plug-based crystallization technology which enables nanolitre-volume screening of crystallization conditions in a plasticware format that allows crystals to be easily removed for traditional cryoprotection and X-ray diffraction data collection. Protein crystals grown in these plastic devices can be directly subjected to in situ X-ray diffraction studies. The MPCS integrates the formulation of crystallization cocktails with the preparation of the crystallization experiments. Within microfluidic Teflon tubing or the microfluidic circuitry of a plastic CrystalCard, ∼10–20 nl volume droplets are generated, each representing a microbatch-style crystallization experiment with a different chemical composition. The entire protein sample is utilized in crystallization experiments. Sparse-matrix screening and chemical gradient screening can be combined in one comprehensive ‘hybrid’ crystallization trial. The technology lends itself well to optimization by high-granularity gradient screening using optimization reagents such as precipitation agents, ligands or cryoprotectants

  15. Size-dependent plastic deformation of twinned nanopillars in body-centered cubic tungsten

    Science.gov (United States)

    Xu, Shuozhi; Startt, Jacob K.; Payne, Thomas G.; Deo, Chaitanya S.; McDowell, David L.

    2017-05-01

    Compared with face-centered cubic metals, twinned nanopillars in body-centered cubic (BCC) systems are much less explored partly due to the more complicated plastic deformation behavior and a lack of reliable interatomic potentials for the latter. In this paper, the fault energies predicted by two semi-empirical interatomic potentials in BCC tungsten (W) are first benchmarked against density functional theory calculations. Then, the more accurate potential is employed in large scale molecular dynamics simulations of tensile and compressive loading of twinned nanopillars in BCC W with different cross sectional shapes and sizes. A single crystal, a twinned crystal, and single crystalline nanopillars are also studied as references. Analyses of the stress-strain response and defect nucleation reveal a strong tension-compression asymmetry and a weak pillar size dependence in the yield strength. Under both tensile and compressive loading, plastic deformation in the twinned nanopillars is dominated by dislocation slip on {110} planes that are nucleated from the intersections between the twin boundary and the pillar surface. It is also found that the cross sectional shape of nanopillars affects the strength and the initial site of defect nucleation but not the overall stress-strain response and plastic deformation behavior.

  16. Recycling of Plastic

    DEFF Research Database (Denmark)

    Christensen, Thomas Højlund; Fruergaard, Thilde

    2011-01-01

    Plastic is produced from fossil oil. Plastic is used for many different products. Some plastic products like, for example, wrapping foil, bags and disposable containers for food and beverage have very short lifetimes and thus constitute a major fraction of most waste. Other plastic products like...

  17. A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe2As2

    Science.gov (United States)

    Frawley, Keara G.; Bakst, Ian; Sypek, John T.; Vijayan, Sriram; Weinberger, Christopher R.; Canfield, Paul C.; Aindow, Mark; Lee, Seok-Woo

    2018-04-01

    The plastic deformation and fracture mechanisms in single-crystalline CaFe2As2 has been studied using nanoindentation and density functional theory simulations. CaFe2As2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe2As2 has an atomic-scale layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe2As2 layers.

  18. Trajectory method in the theory of Laue diffraction of X rays in crystals: II. Effect of total reflection at bending deformation

    International Nuclear Information System (INIS)

    Kohn, V. G.

    2008-01-01

    The effect of total reflection (switching) of a spherical X-ray wave in the case of Laue diffraction in a crystal with bending deformation is analyzed by the trajectory method. Qualitative analytical description and computation of the spatial structure of the reflected beam for large and small distances between the spherical-wave source and the crystal are performed. The mechanism of much more efficient reflection of an X-ray beam by a deformed crystal in comparison with a perfect crystal is clearly demonstrated. It is also shown that the trajectory method is very convenient for description of the total reflection phenomenon.

  19. Trajectory method in the theory of Laue diffraction of X rays in crystals: II. Effect of total reflection at bending deformation

    International Nuclear Information System (INIS)

    Kohn, V. G.

    2008-01-01

    The effect of total reflection (switching) of a spherical X-ray wave in the case of Laue diffraction in a crystal with bending deformation is analyzed by the trajectory method. Qualitative analytical description and computation of the spatial structure of the reflected beam for large and small distances between the spherical-wave source and the crystal are performed. The mechanism of much more efficient reflection of an X-ray beam by a deformed crystal in comparison with a perfect crystal is clearly demonstrated. It is also shown that the trajectory method is very convenient for description of the total reflection phenomenon

  20. Demonstration of finite element simulations in MOOSE using crystallographic models of irradiation hardening and plastic deformation

    Energy Technology Data Exchange (ETDEWEB)

    Patra, Anirban [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Wen, Wei [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Martinez Saez, Enrique [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Tome, Carlos [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-31

    This report describes the implementation of a crystal plasticity framework (VPSC) for irradiation hardening and plastic deformation in the finite element code, MOOSE. Constitutive models for irradiation hardening and the crystal plasticity framework are described in a previous report [1]. Here we describe these models briefly and then describe an algorithm for interfacing VPSC with finite elements. Example applications of tensile deformation of a dog bone specimen and a 3D pre-irradiated bar specimen performed using MOOSE are demonstrated.

  1. Soil plasticity with a different porosity

    Directory of Open Access Journals (Sweden)

    Klovanych Sergii

    2017-01-01

    Full Text Available The model of soils with different porosity in the framework of the associated theory of plasticity is presented The single analytical function describes the loading surface in the stress space. The deformational hardening/softening and the phenomenon of dilatancy during plastic flow are incorporated in the model. The triaxial compression tests are simulated and compared with the experimental results for different values of the void ratio and initial hydrostatic stresses.

  2. New plastic plane stress model for concrete

    International Nuclear Information System (INIS)

    Winnicki, A.; Cichon, Cz.

    1993-01-01

    In the paper a description of concrete behaviour in the plane stress case is given on the basis of the modified bounding surface plasticity theory. Three independent plastic mechanisms have been introduced describing axiatoric and deviatoric plastic strains and their coupling. All the new analytical formulae for material functions being in agreement with experiments and loading/unloading criteria have been proposed. In addition, for the proper description of concrete behaviour in tension a new, separate function of bounding surface shrinkage has been introduced. (author)

  3. Contribution of van der Waals forces to the plasticity of magnesium

    International Nuclear Information System (INIS)

    Ding, Zhigang; Liu, Wei; Li, Shuang; Zhang, Dalong; Zhao, Yonghao; Lavernia, Enrique J.; Zhu, Yuntian

    2016-01-01

    The accurate determination of stacking fault energies (SFE) and associated restoring forces is important for understanding plastic deformation, especially the dislocation emission and motion in metals. In this work, we use density-functional theory (DFT) calculations to, systematically study the all-dimension relaxed atomic models of Mg crystal slip, with a special focus on the “subslip modes” in prismatic and pyramidal slip systems. We find that slip systems with large interplanar distances are readily activated, which agrees well with experimental observations. Inclusion of the ubiquitous van der Waals (vdW) interactions results in lower generalized stacking fault energy curves. Remarkably, the unstable SFE value of pyramidal-II system is strongly reduced by up to 69 mJ/m 2 , and the related restoring stress is lowered by 0.74 GPa after taking into account the vdW energy. Our calculations indicate significant effect of vdW forces on the plasticity of Mg. - Graphical abstract: By using density-functional theory calculations, we systematically study the generalized stacking fault energy for pure Mg, and demonstrated pronounced contributions of van der Waals forces to the plasticity of Mg.

  4. A study of microindentation hardness tests by mechanism-based strain gradient plasticity

    International Nuclear Information System (INIS)

    Huang, Y.; Xue, Z.; Gao, H.; Nix, W. D.; Xia, Z. C.

    2000-01-01

    We recently proposed a theory of mechanism-based strain gradient (MSG) plasticity to account for the size dependence of plastic deformation at micron- and submicron-length scales. The MSG plasticity theory connects micron-scale plasticity to dislocation theories via a multiscale, hierarchical framework linking Taylor's dislocation hardening model to strain gradient plasticity. Here we show that the theory of MSG plasticity, when used to study micro-indentation, indeed reproduces the linear dependence observed in experiments, thus providing an important self-consistent check of the theory. The effects of pileup, sink-in, and the radius of indenter tip have been taken into account in the indentation model. In accomplishing this objective, we have generalized the MSG plasticity theory to include the elastic deformation in the hierarchical framework. (c) 2000 Materials Research Society

  5. Macromolecular crystallization in microgravity

    International Nuclear Information System (INIS)

    Snell, Edward H; Helliwell, John R

    2005-01-01

    Density difference fluid flows and sedimentation of growing crystals are greatly reduced when crystallization takes place in a reduced gravity environment. In the case of macromolecular crystallography a crystal of a biological macromolecule is used for diffraction experiments (x-ray or neutron) so as to determine the three-dimensional structure of the macromolecule. The better the internal order of the crystal then the greater the molecular structure detail that can be extracted. It is this structural information that enables an understanding of how the molecule functions. This knowledge is changing the biological and chemical sciences, with major potential in understanding disease pathologies. In this review, we examine the use of microgravity as an environment to grow macromolecular crystals. We describe the crystallization procedures used on the ground, how the resulting crystals are studied and the knowledge obtained from those crystals. We address the features desired in an ordered crystal and the techniques used to evaluate those features in detail. We then introduce the microgravity environment, the techniques to access that environment and the theory and evidence behind the use of microgravity for crystallization experiments. We describe how ground-based laboratory techniques have been adapted to microgravity flights and look at some of the methods used to analyse the resulting data. Several case studies illustrate the physical crystal quality improvements and the macromolecular structural advances. Finally, limitations and alternatives to microgravity and future directions for this research are covered. Macromolecular structural crystallography in general is a remarkable field where physics, biology, chemistry and mathematics meet to enable insight to the fundamentals of life. As the reader will see, there is a great deal of physics involved when the microgravity environment is applied to crystallization, some of it known, and undoubtedly much yet to

  6. Interaction of dislocations and point defects in high-purity molybdenum single crystals

    International Nuclear Information System (INIS)

    Polotskij, I.G.; Benieva, T.Ya.; Golub, T.V.

    1975-01-01

    The effect of the interstitial atoms distribution on dislocations mobility in extra pure molybdenum is studied. The amplitude relationships of the internal fraction were measured, which makes it possible to record energy dissipation associated with dislocation mobility in conditions of microdeformation. It was established that single crystals of extra pure molybdenum subjected to minor plastic deformation (1%) are characterized by high internal friction, which depends on the degree of crystall purification with regard to interstitial admixtures. Annealing at temperatures of 200 - 500 deg reduces the total level of damping and causes appearance of a sharp amplitude relationship. In this case, the reduction of damping is associated with diffusion of the interstitial atoms towards the dislocation line and its fixation. The irreversible nature of the internal friction amplitude relationship after development of high deformation amplitudes is explained by micro-plastic deformation processes. The amplitude. of deformation, after which the internal friction becomes irreversible, increases with the increase of the annealing temperature. The damping-deformation hysteresis reaches its maximum value after heat treatment at middle tempetatures. With the increase of the annealing temperature, the hysteresis becomes less. Thermal activation causes displacement of the critical amplitude corresponding to production of the delta-epsilon hysteresis to the region of lower values. Using the Pagen, Pare and Goben theory the amplitude-dependent internal friction data have been employed for calculation of the activation volume values which characterize the initial stages of plastic flow in extra pure single crystals of molybdenum

  7. Hot isostatic pressing of single-crystal nickel-base superalloys: Mechanism of pore closure and effect on Mechanical properties

    Directory of Open Access Journals (Sweden)

    Epishin Alexander I.

    2014-01-01

    Full Text Available Pore annihilation was investigated in the single-crystal nickel-base superalloy CMSX-4. HIP tests at 1288 °C/103 MPa were interrupted at different times, then the specimens were investigated by TEM, metallography and density measurements. The kinetics of pore annihilation was determined. The pore closure mechanism was identified as plastic deformation on the octahedral slip systems. A model describing the kinetics of pore closure has been developed on the base of crystal plasticity and large strain theory. Mechanical tests with the superalloy CMSX-4 and the Ru-containing superalloy VGM4 showed, that HIP significantly increases the fatigue life at low temperatures but has no effect on creep strength.

  8. Integrating Hebbian and homeostatic plasticity: introduction.

    Science.gov (United States)

    Fox, Kevin; Stryker, Michael

    2017-03-05

    Hebbian plasticity is widely considered to be the mechanism by which information can be coded and retained in neurons in the brain. Homeostatic plasticity moves the neuron back towards its original state following a perturbation, including perturbations produced by Hebbian plasticity. How then does homeostatic plasticity avoid erasing the Hebbian coded information? To understand how plasticity works in the brain, and therefore to understand learning, memory, sensory adaptation, development and recovery from injury, requires development of a theory of plasticity that integrates both forms of plasticity into a whole. In April 2016, a group of computational and experimental neuroscientists met in London at a discussion meeting hosted by the Royal Society to identify the critical questions in the field and to frame the research agenda for the next steps. Here, we provide a brief introduction to the papers arising from the meeting and highlight some of the themes to have emerged from the discussions.This article is part of the themed issue 'Integrating Hebbian and homeostatic plasticity'. © 2017 The Author(s).

  9. EDITORIAL: Proceedings of the IUTAM Symposium on Plasticity at the Micron Scale, Technical University of Denmark, 21 25 Mark 2006

    Science.gov (United States)

    Tvergaard, Viggo

    2007-01-01

    This special issue constitutes the Proceedings of the IUTAM Symposium on Plasticity at the Micron Scale, held at the Technical University of Denmark, 21-25 May 2006. The purpose of this symposium was to gather a group of leading scientists working in areas of importance to length scale dependent plasticity. This includes work on phenomenological strain gradient plasticity models, studies making use of discrete dislocation models, and even atomic level models. Experimental investigations are central to all this, as all the models focus on developing an improved understanding of real observed phenomena. The opening lecture by Professor N A Fleck, Cambridge University, discussed experimental as well as theoretical approaches. Also, recent results for the surface roughness at grain boundaries were presented based on experiments and crystal plasticity modelling. A number of presentations focused on experiments for metals at a small length scale, e.g. using indenters or a small single crystal compression test. It was found that there are causes of the size effects other than the geometrically necessary dislocations related to strain gradients. Several lectures on scale dependent phenomenological plasticity theories discussed different methods of incorporating the characteristic material length. This included lower order plasticity theories as well as higher order theories, within standard plasticity models or crystal plasticity. Differences in the ways of incorporating higher order boundary conditions were the subject of much discussion. Various methods for discrete dislocation modelling of plastic deformation were used in some of the presentations to obtain a more detailed understanding of length scale effects in metals. This included large scale computations for dislocation dynamics as well as new statistical mechanics approaches to averaging of dislocation plasticity. Furthermore, at a somewhat larger length scale, applications of scale dependent plasticity to

  10. Wood-plastic combination

    International Nuclear Information System (INIS)

    Schaudy, R.

    1978-02-01

    A review on wood-plastic combinations is given including the production (wood and plastic component, radiation hardening, curing), the obtained properties, present applications and prospects for the future of these materials. (author)

  11. DESIGNERS’ KNOWLEDGE IN PLASTICS

    DEFF Research Database (Denmark)

    Eriksen, Kaare

    2013-01-01

    The Industrial designers’ knowledge in plastics materials and manufacturing principles of polymer products is very important for the innovative strength of the industry, according to a group of Danish plastics manufacturers, design students and practicing industrial designers. These three groups ...

  12. Ways of Viewing Pictorial Plasticity

    Directory of Open Access Journals (Sweden)

    Maarten W. A. Wijntjes

    2017-03-01

    Full Text Available The plastic effect is historically used to denote various forms of stereopsis. The vivid impression of depth often associated with binocular stereopsis can also be achieved in other ways, for example, using a synopter. Accounts of this go back over a hundred years. These ways of viewing all aim to diminish sensorial evidence that the picture is physically flat. Although various viewing modes have been proposed in the literature, their effects have never been compared. In the current study, we compared three viewing modes: monocular blur, synoptic viewing, and free viewing (using a placebo synopter. By designing a physical embodiment that was indistinguishable for the three experimental conditions, we kept observers naïve with respect to the differences between them; 197 observers participated in an experiment where the three viewing modes were compared by performing a rating task. Results indicate that synoptic viewing causes the largest plastic effect. Monocular blur scores lower than synoptic viewing but is still rated significantly higher than the baseline conditions. The results strengthen the idea that synoptic viewing is not due to a placebo effect. Furthermore, monocular blur has been verified for the first time as a way of experiencing the plastic effect, although the effect is smaller than synoptic viewing. We discuss the results with respect to the theoretical basis for the plastic effect. We show that current theories are not described with sufficient details to explain the differences we found.

  13. Ways of Viewing Pictorial Plasticity.

    Science.gov (United States)

    Wijntjes, Maarten W A

    2017-01-01

    The plastic effect is historically used to denote various forms of stereopsis. The vivid impression of depth often associated with binocular stereopsis can also be achieved in other ways, for example, using a synopter. Accounts of this go back over a hundred years. These ways of viewing all aim to diminish sensorial evidence that the picture is physically flat. Although various viewing modes have been proposed in the literature, their effects have never been compared. In the current study, we compared three viewing modes: monocular blur, synoptic viewing, and free viewing (using a placebo synopter). By designing a physical embodiment that was indistinguishable for the three experimental conditions, we kept observers naïve with respect to the differences between them; 197 observers participated in an experiment where the three viewing modes were compared by performing a rating task. Results indicate that synoptic viewing causes the largest plastic effect. Monocular blur scores lower than synoptic viewing but is still rated significantly higher than the baseline conditions. The results strengthen the idea that synoptic viewing is not due to a placebo effect. Furthermore, monocular blur has been verified for the first time as a way of experiencing the plastic effect, although the effect is smaller than synoptic viewing. We discuss the results with respect to the theoretical basis for the plastic effect. We show that current theories are not described with sufficient details to explain the differences we found.

  14. Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

    Energy Technology Data Exchange (ETDEWEB)

    Srinivasan, Sriram Goverapet [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Shivaramaiah, Radha [Univ. of California, Davis, CA (United States); Kent, Paul R. C. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Stack, Andrew G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Navrotsky, Alexandra [Univ. of California, Davis, CA (United States); Riman, Richard [State Univ. of New Jersey, Piscataway, NJ (United States); Anderko, Andre [OLI Systems, Inc., Cedar Knolls, NJ (United States); Bryantsev, Vyacheslav S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2016-07-11

    Bastnasite is a fluoro-carbonate mineral that is the largest source of rare earth elements such as Y, La and Ce. With increasing demand for REE in many emerging technologies, there is an urgent need for improving the efficiency of ore beneficiation by froth flotation. In order to design improved flotation agents that can selectively bind to the mineral surface, a fundamental understanding of the bulk and surface properties of bastnasite is essential. Density functional theory calculations using the PBEsol exchange correlation functional and the DFT-D3 dispersion correction reveal that the most stable form of La bastnsite is isomorphic to the structure of Ce bastnasite belonging to the P2c space group, while the Inorganic Crystal Structure Database structure in the P2m space group is ca. 11.3 kJ/mol higher in energy per LaFCO3 formula unit. We report powder X-ray diffraction measurements on synthetic of La bastnasite to support these theoretical findings. Six different surfaces are studied by DFT, namely [100], [0001], [101], [102], [104] and [112]. Among these, the [100] surface is the most stable with a surface energy of 0.73 J/m2 in vacuum and 0.45 J/m2 in aqueous solution. We predicted the shape of a La bastnasite nanoparticle via thermodynamic Wulff construction to be a hexagonal prism with [100] and [0001] facets, chiseled at its ends by the [101] and [102] facets. The average surface energy of the nanoparticle in the gas phase is estimated to be 0.86 J/m2, in good agreement with a value of 1.11 J/m2 measured by calorimetry. The calculated adsorption energy of a water molecule varies widely with the surface plane and specific adsorption sites on a given surface. Moreover, the first layer of water molecules is predicted to adsorb strongly on the La-bastnasite surface, in agreement with water adsorption calorimetry experiments. Our work provides an important step towards a detailed atomistic understanding of

  15. Plastic deformation of solids viewed as a self-excited wave process

    International Nuclear Information System (INIS)

    Zuev, L.B.; Danilov, V.I.

    1998-01-01

    A self-excited wave model of plastic flow in crystalline solids is proposed. Experimental data on plastic flow in single crystals and polycrystalline solids involving different mechanisms have been correlated. The main types of strain localization in the materials investigated have been established and correlated with the respective stages of plastic flow curves. The best observing conditions have been defined for the major types of autowaves emerging by plastic deformation. The synergetic concepts of self-organization are shown to apply to description of plastic deformation. Suggested is a self-excited wave model of plastic flow in materials with different mechanisms of deformation. (orig.)

  16. Application of Thin Films of Conjugated Polymers in Novel LED's and Liquid Crystal 'Light Valves'

    National Research Council Canada - National Science Library

    MacDiarmid, A

    1997-01-01

    .... Flexible, completely organic polymer dispersed liquid crystal light valves have been fabricated from transparent plastic substrates on which a conducting film of polypyrrole has been deposited...

  17. Self-assembled hybrid materials based on conjugated polymers and semiconductors nano-crystals for plastic solar cells; Architectures hybrides auto-assemblees a base de systemes polyconjugues et de nanocristaux de semi-conducteurs pour le photovoltaique plastique

    Energy Technology Data Exchange (ETDEWEB)

    Girolamo, J. de

    2007-11-15

    This work is devoted to the elaboration of self-assembled hybrid materials based on poly(3- hexyl-thiophene) and CdSe nano-crystals for photovoltaic applications. For that, complementary molecular recognition units were introduced as side chain groups on the polymer and at the nano-crystals' surface. Diamino-pyrimidine groups were introduced by post-functionalization of a precursor copolymer, namely poly(3-hexyl-thiophene-co-3- bromo-hexyl-thiophene) whereas thymine groups were introduced at the nano-crystals' surface by a ligand exchange reaction with 1-(6-mercapto-hexyl)thymine. However, due to their different solubility, the mixing of the two components by solution processes is difficult. A 'one-pot' procedure was developed, but this method led to insoluble aggregates without control of the hybrid composition. To overcome the solubility problem, the layer-by-layer method was used to prepare the films. This method allows a precise control of the deposition process. Experimental parameters were tested in order to evaluate their impact on the resulting film. The films morphology was investigated by microscopy and X-Ray diffraction techniques. These analyses reveal an interpenetrated structure of nano-crystals within the polymer matrix rather than a multilayered structure. Electrochemical and spectro electrochemical studies were performed on the hybrid material deposited by the LBL process. Finally the materials were tested in a solar cell configuration and the I=f(V) curves reveals a clear photovoltaic behaviour. (author)

  18. Plastic value chains

    DEFF Research Database (Denmark)

    Baxter, John; Wahlstrom, Margareta; Zu Castell-Rüdenhausen, Malin

    2014-01-01

    Optimizing plastic value chains is regarded as an important measure in order to increase recycling of plastics in an efficient way. This can also lead to improved awareness of the hazardous substances contained in plastic waste, and how to avoid that these substances are recycled. As an example......, plastics from WEEE is chosen as a Nordic case study. The project aims to propose a number of improvements for this value chain together with representatives from Nordic stakeholders. Based on the experiences made, a guide for other plastic value chains shall be developed....

  19. Biodegradability of Plastics

    Directory of Open Access Journals (Sweden)

    Yutaka Tokiwa

    2009-08-01

    Full Text Available Plastic is a broad name given to different polymers with high molecular weight, which can be degraded by various processes. However, considering their abundance in the environment and their specificity in attacking plastics, biodegradation of plastics by microorganisms and enzymes seems to be the most effective process. When plastics are used as substrates for microorganisms, evaluation of their biodegradability should not only be based on their chemical structure, but also on their physical properties (melting point, glass transition temperature, crystallinity, storage modulus etc.. In this review, microbial and enzymatic biodegradation of plastics and some factors that affect their biodegradability are discussed.

  20. Biodegradability of plastics.

    Science.gov (United States)

    Tokiwa, Yutaka; Calabia, Buenaventurada P; Ugwu, Charles U; Aiba, Seiichi

    2009-08-26

    Plastic is a broad name given to different polymers with high molecular weight, which can be degraded by various processes. However, considering their abundance in the environment and their specificity in attacking plastics, biodegradation of plastics by microorganisms and enzymes seems to be the most effective process. When plastics are used as substrates for microorganisms, evaluation of their biodegradability should not only be based on their chemical structure, but also on their physical properties (melting point, glass transition temperature, crystallinity, storage modulus etc.). In this review, microbial and enzymatic biodegradation of plastics and some factors that affect their biodegradability are discussed.

  1. Plasticity Approach to Shear Design

    DEFF Research Database (Denmark)

    Hoang, Cao Linh; Nielsen, Mogens Peter

    1998-01-01

    The paper presents some plastic models for shear design of reinforced concrete beams. Distinction is made between two shear failure modes, namely web crushing and crack sliding. The first mentioned mode is met in beams with large shear reinforcement degrees. The mode of crack sliding is met in non......-shear reinforced beams as well as in lightly shear reinforced beams. For such beams the shear strength is determined by the recently developed crack sliding model. This model is based upon the hypothesis that cracks can be transformed into yield lines, which have lower sliding resistance than yield lines formed...... in uncracked concrete. Good agree between theory and tests has been found.Keywords: dsign, plasticity, reinforced concrete, reinforcement, shear, web crushing....

  2. Integrated experimental and computational studies of deformation of single crystal copper at high strain rates

    Science.gov (United States)

    Rawat, S.; Chandra, S.; Chavan, V. M.; Sharma, S.; Warrier, M.; Chaturvedi, S.; Patel, R. J.

    2014-12-01

    Quasi-static (0.0033 s-1) and dynamic (103 s-1) compression experiments were performed on single crystal copper along ⟨100⟩ and ⟨110⟩ directions and best-fit parameters for the Johnson-Cook (JC) material model, which is an important input to hydrodynamic simulations for shock induced fracture, have been obtained. The deformation of single crystal copper along the ⟨110⟩ direction showed high yield strength, more strain hardening, and less strain rate sensitivity as compared to the ⟨100⟩ direction. Although the JC model at the macro-scale is easy to apply and describes a general response of material deformation, it lacks physical mechanisms that describe the influence of texture and initial orientation on the material response. Hence, a crystal plasticity model based on the theory of thermally activated motion of dislocations was used at the meso-scale, in which the evolution equations permit one to study and quantify the influence of initial orientation on the material response. Hardening parameters of the crystal plasticity model show less strain rate sensitivity along the ⟨110⟩ orientation as compared to the ⟨100⟩ orientation, as also shown by the JC model. Since the deformation process is inherently multiscale in nature, the shape changes observed in the experiments due to loading along ⟨100⟩ and ⟨110⟩ directions are also validated by molecular dynamics simulations at the nano-scale.

  3. Challenges in plastics recycling

    DEFF Research Database (Denmark)

    Pivnenko, Kostyantyn; Jakobsen, L. G.; Eriksen, Marie Kampmann

    2015-01-01

    Recycling of waste plastics still remains a challenging area in the waste management sector. The current and potential goals proposed on EU or regional levels are difficult to achieve, and even to partially fullfil them the improvements in collection and sorting should be considerable. A study...... was undertaken to investigate the factors affecting quality in plastics recycling. The preliminary results showed factors primarily influencing quality of plastics recycling to be polymer cross contamination, presence of additives, non-polymer impurities, and polymer degradation. Deprivation of plastics quality......, with respect to recycling, has been shown to happen throughout the plastics value chain, but steps where improvements may happen have been preliminary identified. Example of Cr in plastic samples analysed showed potential spreading and accumulation of chemicals ending up in the waste plastics. In order...

  4. Dislocations and elementary processes of plasticity in FCC metals: atomic scale simulations

    International Nuclear Information System (INIS)

    Rodney, D.

    2000-01-01

    We present atomic-scale simulations of two elementary processes of FCC crystal plasticity. The first study consists in the simulation by molecular dynamics, in a nickel crystal, of the interactions between an edge dislocation and glissile interstitial loops of the type that form under irradiation in displacement cascades. The simulations show various atomic-scale interaction processes leading to the absorption and drag of the loops by the dislocation. These reactions certainly contribute to the formation of the 'clear bands' observed in deformed irradiated materials. The simulations also allow to study quantitatively the role of the glissile loops in irradiation hardening. In particular, dislocation unpinning stresses for certain pinning mechanisms are evaluated from the simulations. The second study consists first in the generalization in three dimensions of the quasi-continuum method (QCM), a multi-scale simulation method which couples atomistic techniques and the finite element method. In the QCM, regions close to dislocation cores are simulated at the atomic-scale while the rest of the crystal is simulated with a lower resolution by means of a discretization of the displacement fields using the finite element method. The QCM is then tested on the simulation of the formation and breaking of dislocation junctions in an aluminum crystal. Comparison of the simulations with an elastic model of dislocation junctions shows that the structure and strength of the junctions are dominated by elastic line tension effects, as is assumed in classical theories. (author)

  5. Track treeing mechanism and plastic zone in solid Part 1: Initial development of plastic zone

    International Nuclear Information System (INIS)

    Li Boyang

    2008-01-01

    After neutron exposure and chemical etching in advance, latent tracks of recoil nucleon develop into pits on CR39 surface. During electrochemical etching, plastic zone is formed at top of pits. Some pits develop into tree cracks in the initial stage of plastic zone development. Physical and mathematical model of crack and plastic zone is proposed; parameter of development free path of plastic zone is presented. Based on integration of elementary theories the stress analysis is build up; based on analyses of measured parameters, a set of common relations between parameters is obtained. Integrate parameter analysis and stress analysis, depth of plastic zone development, law and phenomenon in experimental data can be interpreted completely

  6. Modeling plasticity by non-continuous deformation

    Science.gov (United States)

    Ben-Shmuel, Yaron; Altus, Eli

    2017-10-01

    Plasticity and failure theories are still subjects of intense research. Engineering constitutive models on the macroscale which are based on micro characteristics are very much in need. This study is motivated by the observation that continuum assumptions in plasticity in which neighbour material elements are inseparable at all-time are physically impossible, since local detachments, slips and neighbour switching must operate, i.e. non-continuous deformation. Material microstructure is modelled herein by a set of point elements (particles) interacting with their neighbours. Each particle can detach from and/or attach with its neighbours during deformation. Simulations on two- dimensional configurations subjected to uniaxial compression cycle are conducted. Stochastic heterogeneity is controlled by a single "disorder" parameter. It was found that (a) macro response resembles typical elasto-plastic behaviour; (b) plastic energy is proportional to the number of detachments; (c) residual plastic strain is proportional to the number of attachments, and (d) volume is preserved, which is consistent with macro plastic deformation. Rigid body displacements of local groups of elements are also observed. Higher disorder decreases the macro elastic moduli and increases plastic energy. Evolution of anisotropic effects is obtained with no additional parameters.

  7. Leaching behavior of solidified plastics radioactive wastes

    International Nuclear Information System (INIS)

    Yook, Chong Chul; Lee, Byung Hun; Jae, Won Mok; Kim, Kyung Eung

    1986-01-01

    It is highly needed to develope the solidification process to dispose safely the radioactive wastes increasing with the growth of the nuclear industry. The leaching mechanisms of the solidified plastic wastes were investigated and the leaching rates of the plastic wastes were also measured among the many solidification processes. In addition, the transport equation based on the diffusion or the diffusion-dissolution was compared with the empirical equation derived from the experimental data by graphical method. Consequently, leaching process of the solidified plastic wastes is quite well agreed with the mass transport theory, but it may be difficult to simulate leaching process by diffusion dissolution mechanism. But the theoretical equation could be applicable to the cumulative amount of radionuclides leached form the plastic wastes disposed into the environment. (Author)

  8. Crystals in crystals

    DEFF Research Database (Denmark)

    Christensen, Claus H.; Schmidt, I.; Carlsson, A.

    2005-01-01

    A major factor governing the performance of catalytically active particles supported on a zeolite carrier is the degree of dispersion. It is shown that the introduction of noncrystallographic mesopores into zeolite single crystals (silicalite-1, ZSM-5) may increase the degree of particle dispersion....... As representative examples, a metal (Pt), an alloy (PtSn), and a metal carbide (beta-Mo2C) were supported on conventional and mesoporous zeolite carriers, respectively, and the degree of particle dispersion was compared by TEM imaging. On conventional zeolites, the supported material aggregated on the outer surface...

  9. Virtual Crystallizer

    Energy Technology Data Exchange (ETDEWEB)

    Land, T A; Dylla-Spears, R; Thorsness, C B

    2006-08-29

    Large dihydrogen phosphate (KDP) crystals are grown in large crystallizers to provide raw material for the manufacture of optical components for large laser systems. It is a challenge to grow crystal with sufficient mass and geometric properties to allow large optical plates to be cut from them. In addition, KDP has long been the canonical solution crystal for study of growth processes. To assist in the production of the crystals and the understanding of crystal growth phenomena, analysis of growth habits of large KDP crystals has been studied, small scale kinetic experiments have been performed, mass transfer rates in model systems have been measured, and computational-fluid-mechanics tools have been used to develop an engineering model of the crystal growth process. The model has been tested by looking at its ability to simulate the growth of nine KDP boules that all weighed more than 200 kg.

  10. single crystals

    Indian Academy of Sciences (India)

    2018-05-18

    May 18, 2018 ... Abstract. 4-Nitrobenzoic acid (4-NBA) single crystals were studied for their linear and nonlinear optical ... studies on the proper growth, linear and nonlinear optical ..... between the optic axes and optic sign of the biaxial crystal.

  11. Crystal Systems.

    Science.gov (United States)

    Schomaker, Verner; Lingafelter, E. C.

    1985-01-01

    Discusses characteristics of crystal systems, comparing (in table format) crystal systems with lattice types, number of restrictions, nature of the restrictions, and other lattices that can accidently show the same metrical symmetry. (JN)

  12. Shape Evolution of Detached Bridgman Crystals Grown in Microgravity

    Science.gov (United States)

    Volz, M. P.; Mazuruk, K.

    2015-01-01

    A theory describing the shape evolution of detached Bridgman crystals in microgravity has been developed. A starting crystal of initial radius r0 will evolve to one of the following states: Stable detached gap; Attachment to the crucible wall; Meniscus collapse. Only crystals where alpha plus omega is great than 180 degrees will achieve stable detached growth in microgravity. Results of the crystal shape evolution theory are consistent with predictions of the dynamic stability of crystallization (Tatarchenko, Shaped Crystal Growth, Kluwer, 1993). Tests of transient crystal evolution are planned for ICESAGE, a series of Ge and GeSi crystal growth experiments planned to be conducted on the International Space Station (ISS).

  13. A kinematical model for the plastic deformation of face-centred cubic polycrystals

    International Nuclear Information System (INIS)

    Leffers, T.

    1975-01-01

    During the plastic deformation of a polycrystalline material the deformation of the individual grain must be adjusted to the deformation of the surrounding grains so that material continuity is maintained. This continuity condition is the essential feature distinguishing polycrystal deformation from single-crystal deformation. In the present work it is attempted to explain how the continuity condition is fulfilled in face-centred cubic polycrystals. The early treatments of the plastic deformation of polycrystalline materials were aimed directly at the formulation of a ''dynamical'' theory, i.e. it was the intention to cover the magnitude of the stresses involved as well as the slip processes producing the deformation. It is argued that rolling texture is a good tool for a necessary intermediate stage of establishing a ''kinematical'' model describing the slip processes, but not the magnitude of the necessary stresses. Three aspects of rolling texture are considered: (a) the development of the rolling textures found experimentally in face-centred cubic materials can be computer-simulated on the basis of models for the plastic deformation that only involve (111) slip; (b) experimentally that the widely accepted twinning theory for the transition in f.c.c. rolling texture does not reflect the behaviour of real materials; and (c) it is shown that the texture transition is thermally activated with an activation energy corresponding to that of cross slip. An electron-microscopical investigation of the slip process operating during rolling of f.c.c. polycrystals is also included. On the basis of the computer simulation of the texture formation supplemented by the experimental results a kinematical model is developed for the plastic deformation of f.c.c. polycrystals by rolling. In the proposed model the material continuity is maintained by inhomogeneous slip processes, combined with homogeneous multiple glide when the cross-slip frequency is high. (author)

  14. Steady-state crack growth in single crystals under Mode I loading

    DEFF Research Database (Denmark)

    Juul, Kristian Jørgensen; Nielsen, Kim Lau; Niordson, Christian Frithiof

    2017-01-01

    The active plastic zone that surrounds the tip of a sharp crack growing under plane strain Mode I loading conditions at a constant velocity in a single crystal is studied. Both the characteristics of the plastic zone and its effect on the macroscopic toughness is investigated in terms of crack tip...... that the largest shielding effect develops in HCP crystals, while the lowest shielding exists for FCC crystals. Rate-sensitivity is found to affect the plastic zone size, but the characteristics overall remain similar for each individual crystal structure. An increasing rate-sensitivity at low crack velocities...... shielding due to plasticity (quantified by employing the Suo, Shih, and Varias set-up). Three single crystals (FCC, BCC, HCP) are modelled in a steady-state elastic visco-plastic framework, with emphasis on the influence of rate-sensitivity and crystal structures. Distinct velocity discontinuities...

  15. Oscillations, Timing, Plasticity, and Learning in the Cerebellum.

    Science.gov (United States)

    Cheron, G; Márquez-Ruiz, J; Dan, B

    2016-04-01

    The highly stereotyped, crystal-like architecture of the cerebellum has long served as a basis for hypotheses with regard to the function(s) that it subserves. Historically, most clinical observations and experimental work have focused on the involvement of the cerebellum in motor control, with particular emphasis on coordination and learning. Two main models have been suggested to account for cerebellar functioning. According to Llinás's theory, the cerebellum acts as a control machine that uses the rhythmic activity of the inferior olive to synchronize Purkinje cell populations for fine-tuning of coordination. In contrast, the Ito-Marr-Albus theory views the cerebellum as a motor learning machine that heuristically refines synaptic weights of the Purkinje cell based on error signals coming from the inferior olive. Here, we review the role of timing of neuronal events, oscillatory behavior, and synaptic and non-synaptic influences in functional plasticity that can be recorded in awake animals in various physiological and pathological models in a perspective that also includes non-motor aspects of cerebellar function. We discuss organizational levels from genes through intracellular signaling, synaptic network to system and behavior, as well as processes from signal production and processing to memory, delegation, and actual learning. We suggest an integrative concept for control and learning based on articulated oscillation templates.

  16. Cross-Linked Amylose Bio-Plastic: A Transgenic-Based Compostable Plastic Alternative

    Directory of Open Access Journals (Sweden)

    Domenico Sagnelli

    2017-09-01

    Full Text Available Bio-plastics and bio-materials are composed of natural or biomass derived polymers, offering solutions to solve immediate environmental issues. Polysaccharide-based bio-plastics represent important alternatives to conventional plastic because of their intrinsic biodegradable nature. Amylose-only (AO, an engineered barley starch with 99% amylose, was tested to produce cross-linked all-natural bioplastic using normal barley starch as a control. Glycerol was used as plasticizer and citrate cross-linking was used to improve the mechanical properties of cross-linked AO starch extrudates. Extrusion converted the control starch from A-type to Vh- and B-type crystals, showing a complete melting of the starch crystals in the raw starch granules. The cross-linked AO and control starch specimens displayed an additional wide-angle diffraction reflection. Phospholipids complexed with Vh-type single helices constituted an integrated part of the AO starch specimens. Gas permeability tests of selected starch-based prototypes demonstrated properties comparable to that of commercial Mater-Bi© plastic. The cross-linked AO prototypes had composting characteristics not different from the control, indicating that the modified starch behaves the same as normal starch. The data shows the feasibility of producing all-natural bioplastic using designer starch as raw material.

  17. Cross-Linked Amylose Bio-Plastic: A Transgenic-Based Compostable Plastic Alternative.

    Science.gov (United States)

    Sagnelli, Domenico; Hooshmand, Kourosh; Kemmer, Gerdi Christine; Kirkensgaard, Jacob J K; Mortensen, Kell; Giosafatto, Concetta Valeria L; Holse, Mette; Hebelstrup, Kim H; Bao, Jinsong; Stelte, Wolfgang; Bjerre, Anne-Belinda; Blennow, Andreas

    2017-09-30

    Bio-plastics and bio-materials are composed of natural or biomass derived polymers, offering solutions to solve immediate environmental issues. Polysaccharide-based bio-plastics represent important alternatives to conventional plastic because of their intrinsic biodegradable nature. Amylose-only (AO), an engineered barley starch with 99% amylose, was tested to produce cross-linked all-natural bioplastic using normal barley starch as a control. Glycerol was used as plasticizer and citrate cross-linking was used to improve the mechanical properties of cross-linked AO starch extrudates. Extrusion converted the control starch from A-type to Vh- and B-type crystals, showing a complete melting of the starch crystals in the raw starch granules. The cross-linked AO and control starch specimens displayed an additional wide-angle diffraction reflection. Phospholipids complexed with Vh-type single helices constituted an integrated part of the AO starch specimens. Gas permeability tests of selected starch-based prototypes demonstrated properties comparable to that of commercial Mater-Bi © plastic. The cross-linked AO prototypes had composting characteristics not different from the control, indicating that the modified starch behaves the same as normal starch. The data shows the feasibility of producing all-natural bioplastic using designer starch as raw material.

  18. Cross-Linked Amylose Bio-Plastic: A Transgenic-Based Compostable Plastic Alternative

    Science.gov (United States)

    Sagnelli, Domenico; Kemmer, Gerdi Christine; Holse, Mette; Hebelstrup, Kim H.; Bao, Jinsong; Stelte, Wolfgang; Bjerre, Anne-Belinda; Blennow, Andreas

    2017-01-01

    Bio-plastics and bio-materials are composed of natural or biomass derived polymers, offering solutions to solve immediate environmental issues. Polysaccharide-based bio-plastics represent important alternatives to conventional plastic because of their intrinsic biodegradable nature. Amylose-only (AO), an engineered barley starch with 99% amylose, was tested to produce cross-linked all-natural bioplastic using normal barley starch as a control. Glycerol was used as plasticizer and citrate cross-linking was used to improve the mechanical properties of cross-linked AO starch extrudates. Extrusion converted the control starch from A-type to Vh- and B-type crystals, showing a complete melting of the starch crystals in the raw starch granules. The cross-linked AO and control starch specimens displayed an additional wide-angle diffraction reflection. Phospholipids complexed with Vh-type single helices constituted an integrated part of the AO starch specimens. Gas permeability tests of selected starch-based prototypes demonstrated properties comparable to that of commercial Mater-Bi© plastic. The cross-linked AO prototypes had composting characteristics not different from the control, indicating that the modified starch behaves the same as normal starch. The data shows the feasibility of producing all-natural bioplastic using designer starch as raw material. PMID:28973963

  19. Handbook of Plastic Welding

    DEFF Research Database (Denmark)

    Islam, Aminul

    The purpose of this document is to summarize the information about the laser welding of plastic. Laser welding is a matured process nevertheless laser welding of micro dimensional plastic parts is still a big challenge. This report collects the latest information about the laser welding of plastic...... materials and provides an extensive knowhow on the industrial plastic welding process. The objectives of the report include: - Provide the general knowhow of laser welding for the beginners - Summarize the state-of-the-art information on the laser welding of plastics - Find the technological limits in terms...... of design, materials and process - Find the best technology, process and machines adaptive to Sonion’s components - Provide the skills to Sonion’s Design Engineers for successful design of the of the plastic components suitable for the laser welding The ultimate goal of this report is to serve...

  20. Our plastic age.

    Science.gov (United States)

    Thompson, Richard C; Swan, Shanna H; Moore, Charles J; vom Saal, Frederick S

    2009-07-27

    Within the last few decades, plastics have revolutionized our daily lives. Globally we use in excess of 260 million tonnes of plastic per annum, accounting for approximately 8 per cent of world oil production. In this Theme Issue of Philosophical Transactions of the Royal Society, we describe current and future trends in usage, together with the many benefits that plastics bring to society. At the same time, we examine the environmental consequences resulting from the accumulation of waste plastic, the effects of plastic debris on wildlife and concerns for human health that arise from the production, usage and disposal of plastics. Finally, we consider some possible solutions to these problems together with the research and policy priorities necessary for their implementation.

  1. Our plastic age

    Science.gov (United States)

    Thompson, Richard C.; Swan, Shanna H.; Moore, Charles J.; vom Saal, Frederick S.

    2009-01-01

    Within the last few decades, plastics have revolutionized our daily lives. Globally we use in excess of 260 million tonnes of plastic per annum, accounting for approximately 8 per cent of world oil production. In this Theme Issue of Philosophical Transactions of the Royal Society, we describe current and future trends in usage, together with the many benefits that plastics bring to society. At the same time, we examine the environmental consequences resulting from the accumulation of waste plastic, the effects of plastic debris on wildlife and concerns for human health that arise from the production, usage and disposal of plastics. Finally, we consider some possible solutions to these problems together with the research and policy priorities necessary for their implementation. PMID:19528049

  2. Crack Tip Mechanics in Distortion Gradient Plasticity

    DEFF Research Database (Denmark)

    Fuentes-Alonso, Sandra; Martínez Pañeda, Emilio

    2017-01-01

    Gradient Plasticity (DGP), the influence on crack tip mechanics of DGP's distinguishing features that entail superior modelling capabilities has not been investigated yet. In this work crack tip fields are thoroughly examined by implementing the higher order theory of DGP in an implicit finite element...

  3. Plastic Pollution from Ships

    OpenAIRE

    Čulin, Jelena; Bielić, Toni

    2016-01-01

    The environmental impact of shipping on marine environment includes discharge of garbage. Plastic litter is of particular concern due to abundance, resistance to degradation and detrimental effect on marine biota. According to recently published studies, a further research is required to assess human health risk. Monitoring data indicate that despite banning plastic disposal at sea, shipping is still a source of plastic pollution. Some of the measures to combat the problem are discussed.

  4. ENVIRONMENTAL ISSUE-PLASTIC

    OpenAIRE

    Sunita Shakle

    2017-01-01

    Polythene is the most common plastic, the annual global production is approximately 60 million tones, and its primary use is in packing. Plastic bags pollute soil and waters and kill thousands of marine generalize plastic bags are not biodegradable they clog water ways, spoil the land scape and end up in landfills. Where they may take 1000 year or more to break down into ever smaller particals that continue to pollution the soil and water.

  5. Our plastic age

    OpenAIRE

    Thompson, Richard C.; Swan, Shanna H.; Moore, Charles J.; vom Saal, Frederick S.

    2009-01-01

    Within the last few decades, plastics have revolutionized our daily lives. Globally we use in excess of 260 million tonnes of plastic per annum, accounting for approximately 8 per cent of world oil production. In this Theme Issue of Philosophical Transactions of the Royal Society, we describe current and future trends in usage, together with the many benefits that plastics bring to society. At the same time, we examine the environmental consequences resulting from the accumulation of waste pl...

  6. A neutron diffraction study of the crystal of benzoic acid from 6 to 293 K and a macroscopic-scale quantum theory of the lattice of hydrogen-bonded dimers

    Energy Technology Data Exchange (ETDEWEB)

    Fillaux, François, E-mail: francois.fillaux@upmc.fr [Sorbonne Universités, UPMC Univ Paris 06, UMR 8233, MONARIS, F-7505 Paris (France); Cousson, Alain, E-mail: alain-f.cousson@cea.fr [Laboratoire Léon Brillouin (CEA-CNRS), C.E. Saclay, 91191 Gif-sur-Yvette cedex (France)

    2016-11-10

    Highlights: • Proton transfer and tautomerism are revisited from quantum viewpoint. • Neutron-diffraction gives evidence for long-range correlations for protons. • We introduce a decoherence-free macroscopic-scale crystal-state. • All observations accord with the principle of complementarity. • Computational-chemistry models are inappropriate. - Abstract: Measurements via different techniques of the crystal of benzoic acid have led to conflicting conceptions of tautomerism: statistical disorder for diffraction; semiclassical jumps for relaxometry; quantum states for vibrational spectroscopy. We argue that these conflicts follow from the prejudice that nuclear positions and eigenstates are pre-existing to measurements, what is at variance with the principle of complementarity. We propose a self-contained quantum theory. First of all, new single-crystal neutron-diffraction data accord with long-range correlation for proton-site occupancies. Then we introduce a macroscopic-scale quantum-state emerging from phonon condensation, for which nuclear positions and eigenstates are indefinite. As to quantum-measurements, an incoming wave (neutron or photon) entangled with the condensate realizes a transitory state, either in the space of static nuclear-coordinates (diffraction), or in that of the symmetry coordinates (spectroscopy and relaxometry). We derive temperature-laws for proton-site occupancies and for the relaxation rate, which compare favorably with measurements.

  7. Plasticity: modeling & computation

    National Research Council Canada - National Science Library

    Borja, Ronaldo Israel

    2013-01-01

    .... "Plasticity Modeling & Computation" is a textbook written specifically for students who want to learn the theoretical, mathematical, and computational aspects of inelastic deformation in solids...

  8. Synaptic Plasticity and Nociception

    Institute of Scientific and Technical Information of China (English)

    ChenJianguo

    2004-01-01

    Synaptic plasticity is one of the fields that progresses rapidly and has a lot of success in neuroscience. The two major types of synaptie plasticity: long-term potentiation ( LTP and long-term depression (LTD are thought to be the cellular mochanisms of learning and memory. Recently, accumulating evidence suggests that, besides serving as a cellular model for learning and memory, the synaptic plasticity involves in other physiological or pathophysiological processes, such as the perception of pain and the regulation of cardiovascular system. This minireview will focus on the relationship between synaptic plasticity and nociception.

  9. Plastics and health risks.

    Science.gov (United States)

    Halden, Rolf U

    2010-01-01

    By 2010, the worldwide annual production of plastics will surpass 300 million tons. Plastics are indispensable materials in modern society, and many products manufactured from plastics are a boon to public health (e.g., disposable syringes, intravenous bags). However, plastics also pose health risks. Of principal concern are endocrine-disrupting properties, as triggered for example by bisphenol A and di-(2-ethylhexyl) phthalate (DEHP). Opinions on the safety of plastics vary widely, and despite more than five decades of research, scientific consensus on product safety is still elusive. This literature review summarizes information from more than 120 peer-reviewed publications on health effects of plastics and plasticizers in lab animals and humans. It examines problematic exposures of susceptible populations and also briefly summarizes adverse environmental impacts from plastic pollution. Ongoing efforts to steer human society toward resource conservation and sustainable consumption are discussed, including the concept of the 5 Rs--i.e., reduce, reuse, recycle, rethink, restrain--for minimizing pre- and postnatal exposures to potentially harmful components of plastics.

  10. Physical Properties of Liquid Crystals

    CERN Document Server

    Gray, George W; Spiess, Hans W

    1999-01-01

    This handbook is a unique compendium of knowledge on all aspects of the physics of liquid crystals. In over 500 pages it provides detailed information on the physical properties of liquid crystals as well as the recent theories and results on phase transitions, defects and textures of different types of liquid crystals. An in-depth understanding of the physical fundamentals is a prerequisite for everyone working in the field of liquid crystal research. With this book the experts as well as graduate students entering the field get all the information they need.

  11. Inelastic light scattering in crystals

    Science.gov (United States)

    Sushchinskii, M. M.

    The papers presented in this volume are concerned with a variety of problems in optics and solid state physics, such as Raman scattering of light in crystals and disperse media, Rayleigh and inelastic scattering during phase transitions, characteristics of ferroelectrics in relation to the general soft mode concept, and inelastic spectral opalescence. A group-theory approach is used to classify the vibrational spectra of the crystal lattice and to analyze the properties of idealized crystal models. Particular attention is given to surface vibrational states and to the study of the surface layers of crystals and films by light scattering methods.

  12. Numerical treatment of cosserat based rate independent strain gradient plasticity theories Tratamiento numérico de una teoría de plasticidad por gradiente de deformación basada en un modelo de cosserat

    Directory of Open Access Journals (Sweden)

    Juan David Gómez C.

    2008-12-01

    Full Text Available The current trend towards miniaturization in the microelectronics industryhas pushed for the development of theories intended to explain the behaviorof materials at small scales. In the particular case of metals, a class ofavailable non–classical continuum mechanics theories has been recently employedin order to explain the wide range of observed behavior at the micronscale. The practical use of the proposed theories remains limited due to issuesin its numerical implementation. First, in displacement–based finite elementformulations the need appears for higher orders of continuity in the interpolationshape functions in order to maintain the convergence rate upon meshrefinement. This limitation places strong restrictions in the geometries of theavailable elements. Second, the available inelastic constitutive models for smallscale applications have been cast into deformation theory formulations limitingthe set of problems to those exhibiting proportional loading only. In thisarticle two contributions are made for the particular case of a Cosserat couplestress continuum. First it describes a numerical scheme based on a penaltyfunction/reduced integration approach that allows for the proper treatment ofthe higher order terms present in Cosserat like theories. This scheme results in a new finite element that can be directly implemented into commercial finiteelement codes. Second, a flow theory of plasticity incorporating size effects isproposed for the case of rate independent materials overcoming the limitationsin the deformation theory formulations. The constitutive model and its correspondingtime–integration algorithm are coupled to the new proposed finiteelement and implemented in the form of a user element subroutine into thecommercial code ABAQUS. The validity of the approach is shown via numericalsimulations of the microbending experiment on thin Nickel foils reportedin the literature.La tendencia actual hacia la miniaturización en la

  13. Monomial Crystals and Partition Crystals

    Science.gov (United States)

    Tingley, Peter

    2010-04-01

    Recently Fayers introduced a large family of combinatorial realizations of the fundamental crystal B(Λ0) for ^sln, where the vertices are indexed by certain partitions. He showed that special cases of this construction agree with the Misra-Miwa realization and with Berg's ladder crystal. Here we show that another special case is naturally isomorphic to a realization using Nakajima's monomial crystal.

  14. Hydrogen-Induced Plastic Deformation in ZnO

    Science.gov (United States)

    Lukáč, F.; Čížek, J.; Vlček, M.; Procházka, I.; Anwand, W.; Brauer, G.; Traeger, F.; Rogalla, D.; Becker, H.-W.

    In the present work hydrothermally grown ZnO single crystals covered with Pd over-layer were electrochemically loaded with hydrogen and the influence of hydrogen on ZnO micro structure was investigated by positron annihilation spectroscopy (PAS). Nuclear reaction analysis (NRA) was employed for determination of depth profile of hydrogen concentration in the sample. NRA measurements confirmed that a substantial amount of hydrogen was introduced into ZnO by electrochemical charging. The bulk hydrogen concentration in ZnO determined by NRA agrees well with the concentration estimated from the transported charge using the Faraday's law. Moreover, a subsurface region with enhanced hydrogen concentration was found in the loaded crystals. Slow positron implantation spectroscopy (SPIS) investigations of hydrogen-loaded crystal revealed enhanced concentration of defects in the subsurface region. This testifies hydrogen-induced plastic deformation of the loaded crystal. Absorbed hydrogen causes a significant lattice expansion. At low hydrogen concentrations this expansion is accommodated by elastic straining, but at higher concentrations hydrogen-induced stress exceeds the yield stress in ZnO and plastic deformation of the loaded crystal takes place. Enhanced hydrogen concentration detected in the subsurface region by NRA is, therefore, due to excess hydrogen trapped at open volume defects introduced by plastic deformation. Moreover, it was found that hydrogen-induced plastic deformation in the subsurface layer leads to typical surface modification: formation of hexagonal shape pyramids on the surface due to hydrogen-induced slip in the [0001] direction.

  15. Crystal Structure, Vibrational Spectroscopy and ab Initio Density Functional Theory Calculations on the Ionic Liquid forming 1,1,3,3-Tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide

    DEFF Research Database (Denmark)

    Berg, Rolf W.; Riisager, Anders; Nguyen van Buu, Olivier

    2009-01-01

    The salt 1,1,3,3-tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide, [((CH3)(2)N)(2)C=NH2](+)[N(SO2-CF3)(2)](-) or [tmgH][NTf2], easily forms an ionic liquid with high SO2 absorbing capacity. The crystal structure of the salt was determined at 120(2) K by X-ray diffraction. The structure...

  16. Plastic limit loads for cylindrical shell intersections under combined loading

    International Nuclear Information System (INIS)

    Skopinsky, V.N.; Berkov, N.A.; Vogov, R.A.

    2015-01-01

    In this research, applied methods of nonlinear analysis and results of determining the plastic limit loads for shell intersection configurations under combined internal pressure, in-plane moment and out-plane moment loadings are presented. The numerical analysis of shell intersections is performed using the finite element method, geometrically nonlinear shell theory in quadratic approximation and plasticity theory. For determining the load parameter of proportional combined loading, the developed maximum criterion of rate of change of relative plastic work is employed. The graphical results for model of cylindrical shell intersection under different two-parameter combined loadings (as generalized plastic limit load curves) and three-parameter combined loading (as generalized plastic limit load surface) are presented on the assumption that the internal pressure, in-plane moment and out-plane moment loads were applied in a proportional manner. - Highlights: • This paper presents nonlinear two-dimensional FE analysis for shell intersections. • Determining the plastic limit loads under combined loading is considered. • Developed maximum criterion of rate of change of relative plastic work is employed. • Plastic deformation mechanism in shell intersections is discussed. • Results for generalized plastic limit load curves of branch intersection are presented

  17. Strain gradient plasticity effects in whisker-reinforced metals

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof

    2002-01-01

    A metal reinforced by fibers in the micron range is studied using the strain gradient plasticity theory of Fleck and Hutchinson (2001). Cell-model analyzes are used to study the influence of the material length parameters numerically. Different higher order boundary conditions are considered...... at the fiber-matrix interface. The results are presented as overall stress-strain curves for the whisker-reinforced metal, and also contour plots of effective plastic strain are shown. The strain gradient plasticity theory predicts a significant stiffening effect when compared to conventional models...

  18. New theories for smectic and nematic liquid-crystal polymers: Backbone LCPs [liquid crystalline polymers] and their mixtures and side-chain LCPs

    International Nuclear Information System (INIS)

    Dowell, F.

    1987-01-01

    A summary of predictions and explanations from statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with backbone LCPs are presented. Trends in the thermodynamic and molecular ordering properties have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. The theoretical results are found to be in good agreement with existing experimental data. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories can be used to design new LCPs and new solvents as well as to predict and explain properties. 27 refs., 4 tabs

  19. RNA Crystallization

    Science.gov (United States)

    Golden, Barbara L.; Kundrot, Craig E.

    2003-01-01

    RNA molecules may be crystallized using variations of the methods developed for protein crystallography. As the technology has become available to syntheisize and purify RNA molecules in the quantities and with the quality that is required for crystallography, the field of RNA structure has exploded. The first consideration when crystallizing an RNA is the sequence, which may be varied in a rational way to enhance crystallizability or prevent formation of alternate structures. Once a sequence has been designed, the RNA may be synthesized chemically by solid-state synthesis, or it may be produced enzymatically using RNA polymerase and an appropriate DNA template. Purification of milligram quantities of RNA can be accomplished by HPLC or gel electrophoresis. As with proteins, crystallization of RNA is usually accomplished by vapor diffusion techniques. There are several considerations that are either unique to RNA crystallization or more important for RNA crystallization. Techniques for design, synthesis, purification, and crystallization of RNAs will be reviewed here.

  20. Non-uniform plastic deformation of micron scale objects

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof; Hutchinson, J. W.

    2003-01-01

    Significant increases in apparent flow strength are observed when non-uniform plastic deformation of metals occurs at the scale ranging from roughly one to ten microns. Several basic plane strain problems are analyzed numerically in this paper based on a new formulation of strain gradient...... plasticity. The problems are the tangential and normal loading of a finite rectangular block of material bonded to rigid platens and having traction-free ends, and the normal loading of a half-space by a flat, rigid punch. The solutions illustrate fundamental features of plasticity at the micron scale...... that are not captured by conventional plasticity theory. These include the role of material length parameters in establishing the size dependence of strength and the elevation of resistance to plastic flow resulting from constraint on plastic flow at boundaries. Details of the finite element method employed...

  1. The plastic brain: neoliberalism and the neuronal self.

    Science.gov (United States)

    Pitts-Taylor, Victoria

    2010-11-01

    Neuroscience-based representations and practices of the brain aimed at lay populations present the brain in ways that both affirm biological determinism and also celebrate plasticity, or the brain's ability to change structure and function. Popular uses of neuroscientific theories of brain plasticity are saturated with a neoliberal vision of the subject. Against more optimistic readings of plasticity, I view the popular deployment of plasticity through the framework of governmentality. I describe how popular brain discourse on plasticity opens up the brain to personal techniques of enhancement and risk avoidance, and how it promotes a neuronal self. I situate brain plasticity in a context of biomedical neoliberalism, where the engineering and modification of biological life is positioned as essential to selfhood and citizenship.

  2. Crystallization mechanisms of acicular crystals

    Science.gov (United States)

    Puel, François; Verdurand, Elodie; Taulelle, Pascal; Bebon, Christine; Colson, Didier; Klein, Jean-Paul; Veesler, Stéphane

    2008-01-01

    In this contribution, we present an experimental investigation of the growth of four different organic molecules produced at industrial scale with a view to understand the crystallization mechanism of acicular or needle-like crystals. For all organic crystals studied in this article, layer-by-layer growth of the lateral faces is very slow and clear, as soon as the supersaturation is high enough, there is competition between growth and surface-activated secondary nucleation. This gives rise to pseudo-twinned crystals composed of several needle individuals aligned along a crystallographic axis; this is explained by regular over- and inter-growths as in the case of twinning. And when supersaturation is even higher, nucleation is fast and random. In an industrial continuous crystallization, the rapid growth of needle-like crystals is to be avoided as it leads to fragile crystals or needles, which can be partly broken or totally detached from the parent crystals especially along structural anisotropic axis corresponding to weaker chemical bonds, thus leading to slower growing faces. When an activated mechanism is involved such as a secondary surface nucleation, it is no longer possible to obtain a steady state. Therefore, the crystal number, size and habit vary significantly with time, leading to troubles in the downstream processing operations and to modifications of the final solid-specific properties. These results provide valuable information on the unique crystallization mechanisms of acicular crystals, and show that it is important to know these threshold and critical values when running a crystallizer in order to obtain easy-to-handle crystals.

  3. Probing the limits of metal plasticity with molecular dynamics simulations

    Science.gov (United States)

    Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas; Bulatov, Vasily V.

    2017-10-01

    Ordinarily, the strength and plasticity properties of a metal are defined by dislocations--line defects in the crystal lattice whose motion results in material slippage along lattice planes. Dislocation dynamics models are usually used as mesoscale proxies for true atomistic dynamics, which are computationally expensive to perform routinely. However, atomistic simulations accurately capture every possible mechanism of material response, resolving every ``jiggle and wiggle'' of atomic motion, whereas dislocation dynamics models do not. Here we present fully dynamic atomistic simulations of bulk single-crystal plasticity in the body-centred-cubic metal tantalum. Our goal is to quantify the conditions under which the limits of dislocation-mediated plasticity are reached and to understand what happens to the metal beyond any such limit. In our simulations, the metal is compressed at ultrahigh strain rates along its [001] crystal axis under conditions of constant pressure, temperature and strain rate. To address the complexity of crystal plasticity processes on the length scales (85-340 nm) and timescales (1 ns-1μs) that we examine, we use recently developed methods of in situ computational microscopy to recast the enormous amount of transient trajectory data generated in our simulations into a form that can be analysed by a human. Our simulations predict that, on reaching certain limiting conditions of strain, dislocations alone can no longer relieve mechanical loads; instead, another mechanism, known as deformation twinning (the sudden re-orientation of the crystal lattice), takes over as the dominant mode of dynamic response. Below this limit, the metal assumes a strain-path-independent steady state of plastic flow in which the flow stress and the dislocation density remain constant as long as the conditions of straining thereafter remain unchanged. In this distinct state, tantalum flows like a viscous fluid while retaining its crystal lattice and remaining a strong

  4. Charge transport in organic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Ortmann, Frank

    2009-07-01

    The understanding of charge transport is one of the central goals in the research on semiconducting crystals. For organic crystals this is particularly complicated due to the strength of the electron-phonon interaction which requires the description of a seamless transition between the limiting cases of a coherent band-transport mechanism and incoherent hopping. In this thesis, charge transport phenomena in organic crystals are studied by theoretical means. A theory for charge transport in organic crystals is developed which covers the whole temperature range from low T, where it reproduces an expression from the Boltzmann equation for band transport, via elevated T, where it generalizes Holstein's small-polaron theory to finite bandwidths, up to high T, for which a temperature dependence equal to Marcus' electron-transfer theory is obtained. Thereby, coherent band transport and thermally induced hopping are treated on equal footing while simultaneously treating the electron-phonon interaction non-perturbatively. By avoiding the approximation of narrow polaron bands the theory allows for the description of large and small polarons and serves as a starting point for computational studies. The theoretical description is completed by using ab initio material parameters for the selected crystals under study. These material parameters are taken from density functional theory calculations for durene, naphthalene, and guanine crystals. Besides the analysis of the transport mechanism, special focus is put on the study of the relationship between mobility anisotropy and structure of the crystals. This study is supported by a 3D-visualization method for the transport channels in such crystals which has been derived in this thesis. (orig.)

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  6. Size dependence of energy storage and dissipation in a discrete dislocation plasticity analysis of static friction

    NARCIS (Netherlands)

    Deshpande, VS; Needleman, A; Van der Giessen, E; Deshpande, V.S.

    2005-01-01

    The initiation of frictional sliding between a flat-bottomed indenter and a planar single crystal substrate is analyzed using discrete dislocation plasticity. Plastic deformation is modeled through the motion of edge dislocations in an elastic solid with the lattice resistance to dislocation motion,

  7. A new approach for elasto-plastic finite strain analysis of cantilever ...

    Indian Academy of Sciences (India)

    GЦKHAN T TAYYAR

    mental kinematic theories are not well selected according to the expected deflection. ... elasto-plastic behavior to curvature-based kinematic dis- placement theory (KDT) [11]. In KDT ..... transportation and exploitation of sea resources. London:.

  8. Modelling of elasto-plastic material behaviour

    International Nuclear Information System (INIS)

    Halleux, J.P.

    1981-01-01

    The present report describes time-independent elasto-plastic material behaviour modelling techniques useful for implementation in fast structural dynamics computer programs. Elasto-plastic behaviour is characteristic for metallic materials such as steel and is thus of particular importance in the study of reactor safety-related problems. The classical time-independent elasto-plastic flow theory is recalled and the fundamental incremental stress-strain relationships are established for strain rate independent material behaviour. Some particular expressions useful in practice and including reversed loading are derived and suitable computational schemes are shwon. Modelling of strain rate effects is then taken into account, according to experimental data obtained from uniaxial tension tests. Finally qualitative strain rate history effects are considered. Applications are presented and illustrate both static and dynamic material behaviour

  9. Fatique of Copper Polycrystals at Low Plastic Strain Amplitudes

    DEFF Research Database (Denmark)

    Rasmussen, K. V.; Pedersen, Ole Bøcker

    1980-01-01

    Single crystals and polycrystals of pure copper were fatigued in tension-compression at constant low amplitudes of plastic strain and low cycling frequencies at room temperature in air. Surface patterns of persistent slip bands were quantitatively examined by optical microscopy. Bulk dislocation...

  10. Discrete Dislocation Plasticity Analysis of Cracks and Fracture

    NARCIS (Netherlands)

    Giessen, Erik van der; Pippan, R; Gumbsch, P

    2010-01-01

    Fracture in plastically deforming crystals involves several length scales for cleavage-like crack growth. The relevant length scales range from that of the macroscale object to the atomic scale, including the various microstructural length scales in between that are associated with, for example,

  11. On crystallization of law

    Directory of Open Access Journals (Sweden)

    Szmodis Jenő

    2014-01-01

    Full Text Available The article introduces the problem of autonomy of law. The paper examines the medieval origins of legal positivism from a historical approach, sketching the main theories concerning the emergence of law, and phrasing some preliminary consideration for a historical and philosophical view of the problem of the birth of law. As a result of reasoning the article suggests some legal historical and human ethological ideas relating to the phenomena of crystallization of the law.

  12. Stem cell plasticity.

    Science.gov (United States)

    Lakshmipathy, Uma; Verfaillie, Catherine

    2005-01-01

    The central dogma in stem cell biology has been that cells isolated from a particular tissue can renew and differentiate into lineages of the tissue it resides in. Several studies have challenged this idea by demonstrating that tissue specific cell have considerable plasticity and can cross-lineage restriction boundary and give rise to cell types of other lineages. However, the lack of a clear definition for plasticity has led to confusion with several reports failing to demonstrate that a single cell can indeed differentiate into multiple lineages at significant levels. Further, differences between results obtained in different labs has cast doubt on some results and several studies still await independent confirmation. In this review, we critically evaluate studies that report stem cell plasticity using three rigid criteria to define stem cell plasticity; differentiation of a single cell into multiple cell lineages, functionality of differentiated cells in vitro and in vivo, robust and persistent engraft of transplanted cells.

  13. Plastics and environment

    International Nuclear Information System (INIS)

    Avenas, P.

    1996-01-01

    Synthetic organic polymers, such as plastics, PVC, polyamides etc are considered less ecological than natural materials such as wood. Other artificial materials such as metals, glass or biodegradable plastics have also a better image than petroleum products. This short paper demonstrates that the manufacturing or the transport of every material uses energy and that the complete energy balance sheet of a plastic bottle, for instance, is more favourable than the one of a glass bottle. Plastic materials are also easily valorized and recycled and part of the energy spent during manufacturing can be recovered during incineration for district heating. During the life-cycle of such a synthetic material, the same petroleum quantity can be used twice which leads to less negative effects on the environment. Finally, the paper focusses on the problem of biodegradable materials which are not degradable when buried under several meters of wastes and which are a nuisance to recycling. (J.S.)

  14. Plastics: Friend or foe?

    Directory of Open Access Journals (Sweden)

    O P Gupta

    2018-01-01

    Full Text Available Plastics has been playing a very significant role in our life. Being light weight, inexpensive and heving good insulating properties it is being used in all aspects of life, from clothes to contact lenses and from mobile phones to automobiles as well as in medical equipments, However it is not biodegradable, and while degrading to fragments it gets converted in to microplastics and nanoplastics The plastic waste is being recognized as an environmental hazard, since these micr- and nanoplastics find way from landfills to water and foods, It is said that we are not only using, but we are eating, drinking and even braething the plastics. These microplastics in body release certain hazardous chemicals and found to be disrupting functions of certain endocrine organs. Whether the rising prevalence of Diabetes, thyroid disorders or infirtility etc., are realated to the plastics?

  15. Recycling of plastics

    Energy Technology Data Exchange (ETDEWEB)

    Kaminsky, W; Menzel, J; Sinn, H

    1976-01-01

    Considering the shortage of raw materials and environmental pollution, the recycling of plastic waste is a very important topic. Pilot plants for research in Funabashi Japan, Franklin (Ohio) U.S.A., and the R 80-process of Krauss Maffei, W. Germany, have demonstrated the possibility of reclaiming plastics from refuse. Old tires and waste from the plastic producing and manufacturing industries are readily available. The pyrolysis of plastic yields gaseous and liquid products, and the exploitation of this cracking reaction has been demonstrated by pilot plants in Japan and Great Britain. Further laboratory scale experiments are taking place in W. Germany. In continuous fluidized beds and in molten salts, polyethylene, polypropylene, polyvinylchloride, polystyrene and rubber are pyrolysed and better than 98 percent conversion is obtained. Up to 40 percent of the feed can be obtained as aromatic compounds, and a pilot plant is under construction. As a first step PVC-containing material can be almost quantitatively dehydrochlorinated.

  16. A Plastic Menagerie

    Science.gov (United States)

    Hadley, Mary Jane

    2010-01-01

    Bobble heads had become quite popular, depicting all sorts of sports figures, animals, and even presidents. In this article, the author describes how her fourth graders made bobble head sculptures out of empty plastic drink bottles. (Contains 1 online resource.)

  17. Art and Plastic Surgery.

    Science.gov (United States)

    Fernandes, Julio Wilson; Metka, Susanne

    2016-04-01

    The roots of science and art of plastic surgery are very antique. Anatomy, drawing, painting, and sculpting have been very important to the surgery and medicine development over the centuries. Artistic skills besides shape, volume, and lines perception can be a practical aid to the plastic surgeons' daily work. An overview about the interactions between art and plastic surgery is presented, with a few applications to rhinoplasty, cleft lip, and other reconstructive plastic surgeries. This journal requires that authors assign a level of evidence to each article. For a full description of these Evidence-Based Medicine ratings, please refer to the Table of Contents or the online Instructions to Authors www.springer.com/00266.

  18. Tin Oxide Crystals Exposed by Low-Energy {110} Facets for Enhanced Electrochemical Heavy Metal Ions Sensing: X-ray Absorption Fine Structure Experimental Combined with Density-Functional Theory Evidence.

    Science.gov (United States)

    Jin, Zhen; Yang, Meng; Chen, Shao-Hua; Liu, Jin-Huai; Li, Qun-Xiang; Huang, Xing-Jiu

    2017-02-21

    Herein, we revealed that the electrochemical behaviors on the detection of heavy metal ions (HMIs) would largely rely on the exposed facets of SnO 2 nanoparticles. Compared to the high-energy {221} facet, the low-energy {110} facet of SnO 2 possessed better electrochemical performance. The adsorption/desorption tests, density-functional theory (DFT) calculations, and X-ray absorption fine structure (XAFS) studies showed that the lower barrier energy of surface diffusion on {110} facet was critical for the superior electrochemical property, which was favorable for the ions diffusion on the electrode, and further leading the enhanced electrochemical performance. Through the combination of experiments and theoretical calculations, a reliable interpretation of the mechanism for electroanalysis of HMIs with nanomaterials exposed by different crystal facets has been provided. Furthermore, it provides a deep insight into understanding the key factor to improve the electrochemical performance for HMIs detection, so as to design high-performance electrochemical sensors.

  19. Theory of a new elastic-plastic-viscous model and its application to the nuclear fuel mechanical analysis; Teoria y aplicacion a los combustibles nucleares de un nuevo modelo de respuesta de un solido elasto-visco-plastico

    Energy Technology Data Exchange (ETDEWEB)

    Moreno, A

    1977-07-01

    In this work a new elastic-plastic-viscous model is described. The model is one of the multiple integral type, and has been included in a numerical code to predict the behaviour of a nuclear fuel of cylindrical form. Some features of this code are also described. (Author) 91 refs.

  20. Electromigration-induced plasticity and texture in Cu interconnects

    International Nuclear Information System (INIS)

    Advanced Light Source; Tamura, Nobumichi; Budiman, A. S.; Hau-Riege, C.S.; Besser, P. R.; Marathe, A.; Joo, Y.-C.; Tamura, N.; Patel, J. R.; Nix, W. D.

    2007-01-01

    Plastic deformation has been observed in damascene Cu interconnect test structures during an in-situ electromigration experiment and before the onset of visible microstructural damage (ie. voiding) using a synchrotron technique of white beam X-ray microdiffraction. We show here that the extent of this electromigration-induced plasticity is dependent on the texture of the Cu grains in the line. In lines with strong textures, the extent of plastic deformation is found to be relatively large compared to our plasticity results in the previous study [1] using another set of Cu lines with weaker textures. This is consistent with our earlier observation that the occurrence of plastic deformation in a given grain can be strongly correlated with the availability of a direction of the crystal in the proximity of the direction of the electron flow in the line (within an angle of 10 o ). In out-of-plane oriented grains in a damascene interconnect scheme, the crystal plane facing the sidewall tends to be a {110} plane,[2-4] so as to minimize interfacial energy. Therefore, it is deterministic rather than probabilistic that the grains will have a direction nearly parallel to the direction of electron flow. Thus, strong textures lead to more plasticity, as we observe

  1. Electromigration-induced Plasticity and Texture in Cu Interconnects

    Science.gov (United States)

    Budiman, A. S.; Hau-Riege, C. S.; Besser, P. R.; Marathe, A.; Joo, Y.-C.; Tamura, N.; Patel, J. R.; Nix, W. D.

    2007-10-01

    Plastic deformation has been observed in damascene Cu interconnect test structures during an in-situ electromigration experiment and before the onset of visible microstructural damage (ie. voiding) using a synchrotron technique of white beam X-ray microdiffraction. We show here that the extent of this electromigration-induced plasticity is dependent on the texture of the Cu grains in the line. In lines with strong textures, the extent of plastic deformation is found to be relatively large compared to our plasticity results in the previous study[1] using another set of Cu lines with weaker textures. This is consistent with our earlier observation that the occurrence of plastic deformation in a given grain can be strongly correlated with the availability of a direction of the crystal in the proximity of the direction of the electron flow in the line (within an angle of 10°). In out-of-plane oriented grains in a damascene interconnect scheme, the crystal plane facing the sidewall tends to be a {110} plane,[2-4] so as to minimize interfacial energy. Therefore, it is deterministic rather than probabilistic that the grains will have a direction nearly parallel to the direction of electron flow. Thus, strong textures lead to more plasticity, as we observe.

  2. Electromigration-induced plasticity and texture in Cu interconnects

    Energy Technology Data Exchange (ETDEWEB)

    Advanced Light Source; Tamura, Nobumichi; Budiman, A. S.; Hau-Riege, C.S.; Besser, P. R.; Marathe, A.; Joo, Y.-C.; Tamura, N.; Patel, J. R.; Nix, W. D.

    2007-10-31

    Plastic deformation has been observed in damascene Cu interconnect test structures during an in-situ electromigration experiment and before the onset of visible microstructural damage (ie. voiding) using a synchrotron technique of white beam X-ray microdiffraction. We show here that the extent of this electromigration-induced plasticity is dependent on the texture of the Cu grains in the line. In lines with strong <111> textures, the extent of plastic deformation is found to be relatively large compared to our plasticity results in the previous study [1] using another set of Cu lines with weaker textures. This is consistent with our earlier observation that the occurrence of plastic deformation in a given grain can be strongly correlated with the availability of a <112> direction of the crystal in the proximity of the direction of the electron flow in the line (within an angle of 10{sup o}). In <111> out-of-plane oriented grains in a damascene interconnect scheme, the crystal plane facing the sidewall tends to be a {l_brace}110{r_brace} plane,[2-4] so as to minimize interfacial energy. Therefore, it is deterministic rather than probabilistic that the <111> grains will have a <112> direction nearly parallel to the direction of electron flow. Thus, strong <111> textures lead to more plasticity, as we observe.

  3. DEVELOPMENT OF PLASTIC SURGERY.

    Science.gov (United States)

    Pećanac, Marija Đ

    2015-01-01

    Plastic surgery is a medical specialty dealing with corrections of defects, improvements in appearance and restoration of lost function. Ancient times. The first recorded account of reconstructive plastic surgery was found in ancient Indian Sanskrit texts, which described reconstructive surgeries of the nose and ears. In ancient Greece and Rome, many medicine men performed simple plastic cosmetic surgeries to repair damaged parts of the body caused by war mutilation, punishment or humiliation. In the Middle Ages, the development of all medical braches, including plastic surgery was hindered. New age. The interest in surgical reconstruction of mutilated body parts was renewed in the XVIII century by a great number of enthusiastic and charismatic surgeons, who mastered surgical disciplines and became true artists that created new forms. Modern era. In the XX century, plastic surgery developed as a modern branch in medicine including many types of reconstructive surgery, hand, head and neck surgery, microsurgery and replantation, treatment of burns and their sequelae, and esthetic surgery. Contemporary and future plastic surgery will continue to evolve and improve with regenerative medicine and tissue engineering resulting in a lot of benefits to be gained by patients in reconstruction after body trauma, oncology amputation, and for congenital disfigurement and dysfunction.

  4. Recycling of packing plastics

    International Nuclear Information System (INIS)

    Gintenreiter-Koegl, S.

    2001-05-01

    The ordinance on the avoidance of packaging waste was a serious intervention in the public and private waste management in Austria. Above all the high expenses for an overall packaging waste collection and the recycling of packaging plastics were criticized. The landfill ordinance comes into force in 2004 and this means another major change in the Austrian waste management system. In the course of this change the overall collection and the recycling and recovery of waste streams, especially of the high caloric plastics waste, have to be discussed again. The goal of this work was on the one hand to develop and adapt the hydrocracking process for the recovery of mixed plastics waste and to show a possible application in Austria. On the other hand the work shows the technical, ecological and economical conditions for packaging plastics recycling and recovery in order to find optimum applications for the processes and to examine their contribution to a sustainable development. A hydrocracking test plant for the processing of mixed plastic wastes was built and had been running for about three years. The tests were carried out successfully and the suitability of the technology for the recovery of packaging plastics could be shown. Results show at least a 35 % yield of fuel. The hydrocracking technology is quite common in the oil industries and therefore an integration on a refinery site is suggested. (author)

  5. Applications of Density Functional Theory in Soft Condensed Matter

    Science.gov (United States)

    Löwen, Hartmut

    Applications of classical density functional theory (DFT) to soft matter systems like colloids, liquid crystals and polymer solutions are discussed with a focus on the freezing transition and on nonequilibrium Brownian dynamics. First, after a brief reminder of equilibrium density functional theory, DFT is applied to the freezing transition of liquids into crystalline lattices. In particular, spherical particles with radially symmetric pair potentials will be treated (like hard spheres, the classical one-component plasma or Gaussian-core particles). Second, the DFT will be generalized towards Brownian dynamics in order to tackle nonequilibrium problems. After a general introduction to Brownian dynamics using the complementary Smoluchowski and Langevin pictures appropriate for the dynamics of colloidal suspensions, the dynamical density functional theory (DDFT) will be derived from the Smoluchowski equation. This will be done first for spherical particles (e.g. hard spheres or Gaussian-cores) without hydrodynamic interactions. Then we show how to incorporate hydrodynamic interactions between the colloidal particles into the DDFT framework and compare to Brownian dynamics computer simulations. Third orientational degrees of freedom (rod-like particles) will be considered as well. In the latter case, the stability of intermediate liquid crystalline phases (isotropic, nematic, smectic-A, plastic crystals etc) can be predicted. Finally, the corresponding dynamical extension of density functional theory towards orientational degrees of freedom is proposed and the collective behaviour of "active" (self-propelled) Brownian particles is briefly discussed.

  6. Plasticity - a limiting case of creep

    International Nuclear Information System (INIS)

    Cords, H.; Kleist, G.; Zimmermann, R.

    1986-11-01

    The present work is an attempt to develop further the so-called unified theory for viscoplastic constitutive equations as used for metals or metal alloys. Typically, in similar approaches creep strains and plastic strains are derived from one common stress-strain relationship for inelastic strain rates employing an internal stress function as a back stress. Some novel concepts concerning the definition of the internal stress, plastic yielding and material hardening have been introduced, formulated mathematically and tested for correspondence with a standard type of materials behaviour. As a result of the investigations a system of simultaneous differential equations is defined which has been used to elaborate a common view on a number of different material effects observed in creep and plasticity i.e. normal and inverted primary creep, recoverable creep, incubation time and anelasticity in stress reduction, negative stress relaxation, plastic yielding, perfect plasticity, negative strain rate sensitivity, serrated flow, strain hardening in monotonic and cyclic loading. The theoretical approach is mainly based on a lateral contraction movement not following rigidly the longitudinal extension of the material specimen by a prescribed constant value of Poisson's ratio as usual, but following the axial extension in a process of drag which allows for retardation and which simultaneously impedes the longitudinal straining. (orig.) [de

  7. Cladding failure by local plastic instability

    International Nuclear Information System (INIS)

    Kramer, J.M.; Deitrich, L.W.

    1977-01-01

    Cladding failure is one of the major considerations in analysis of fast-reactor fuel pin behavior during hypothetical accident transients since time, location and nature of failure govern the early post-failure material motion and reactivity feedback. Out-of-Pile transient burst tests of both irradiated and unirradiated fast-reactor cladding show that local plastic instability, or bulging, often precedes rupture. To investigate the details of cladding bulging, a perturbation analysis of the equations governing the large deformation of a cylindrical shell has been developed. The overall deformation history is assumed to consist of a small perturbation epsilon of the radial displacement superimposed on large axisymmetric displacements. Computations have been carried out using high temperature properties of stainless steel in conjunction with various constitutive theories, including a generalization of the Endochronic Theory of Plasticity in which both time-independent and time-dependent plastic strains are modeled. Although the results of the calculations are all qualitatively similar, it appears that modeling of both time-independent and time-dependent plastic strains is necessary to interpret the transient burst test results. Sources for bulge formation that have been considered include initial geometric imperfections and thermal perturbations due to either eccentric fuel pellets or non-symmetric cooling. (Auth.)

  8. Group Theory and Crystal Field Theory: A Simple and Rigorous Derivation of the Spectroscopic Terms Generated by the t[subscript 2g][superscript 2] Electronic Configuration in a Strong Octahedral Field

    Science.gov (United States)

    Morpurgo, Simone

    2007-01-01

    The principles of symmetry and group theory are applied to the zero-order wavefunctions associated with the strong-field t[subscript 2g][superscript 2] configuration and their symmetry-adapted linear combinations (SALC) associated with the generated energy terms are derived. This approach will enable students to better understand the use of…

  9. A Conservative Formulation for Plasticity

    Science.gov (United States)

    1992-01-01

    concepts that apply to a broad class of macroscopic models: plastic deformation and plastic flow rule. CONSERVATIVE PLASTICITY 469 3a. Plastic Defrrnation...temperature. We illustrate these concepts with a model that has been used to describe high strain-rate plastic flow in metals [11, 31, 32]. In the case...JOURDREN, AND P. VEYSSEYRE. Un Modele ttyperelastique- Plastique Euldrien Applicable aux Grandes Dtformations: Que/ques R~sultats 1-D. preprint, 1991. 2. P

  10. Proton-Induced Plasticity in Hydrogen Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Stich, I. [JRCAT, Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305 (Japan); Marx, D.; Parrinello, M. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Terakura, K. [NAIR, Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305 (Japan); Terakura, K. [CREST, Japan Science and Technology Corporation (JST), Kawaguchi, Saitama 332 (Japan)

    1997-05-01

    The effect of protonation of pure hydrogen clusters is investigated at low temperature using a combination of path-integral simulations and first-principles electronic structure calculations. The added proton gets trapped as a very localized H{sub 3}{sup +} impurity in the cluster core, and is surrounded by stable shells of solvating H{sub 2} molecules. These clusters are frozen with respect to the translational degrees of freedom, while the H{sub 2} ligands undergo large-amplitude rotations. The classical approximation for the nuclei fails to account for this effect which is akin to plastic behavior in crystals. {copyright} {ital 1997} {ital The American Physical Society}

  11. Proton-Induced Plasticity in Hydrogen Clusters

    International Nuclear Information System (INIS)

    Stich, I.; Marx, D.; Parrinello, M.; Terakura, K.; Terakura, K.

    1997-01-01

    The effect of protonation of pure hydrogen clusters is investigated at low temperature using a combination of path-integral simulations and first-principles electronic structure calculations. The added proton gets trapped as a very localized H 3 + impurity in the cluster core, and is surrounded by stable shells of solvating H 2 molecules. These clusters are frozen with respect to the translational degrees of freedom, while the H 2 ligands undergo large-amplitude rotations. The classical approximation for the nuclei fails to account for this effect which is akin to plastic behavior in crystals. copyright 1997 The American Physical Society

  12. Canonical Quantization of Crystal Dislocation and Electron-Dislocation Scattering in an Isotropic Media

    Science.gov (United States)

    Li, Mingda; Cui, Wenping; Dresselhaus, M. S.; Chen, Gang; MIT Team; Boston College Team

    Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and decent quantum-mechanical theory of dislocation remains undiscovered for decades. Here we present an exact and manageable Hamiltonian theory for both edge and screw dislocation line in an isotropic media, where the effective Hamiltonian of a single dislocation line can be written in a harmonic-oscillator-like form, with closed-form quantized 1D phonon-like excitation. Moreover a closed-form, position dependent electron-dislocation coupling strength is obtained, from which we obtained good agreement of relaxation time when comparing with classical results. This Hamiltonian provides a platform to study the effect of dislocation to materials' non-mechanical properties from a fundamental Hamiltonian level.

  13. Lattice dynamics of ionic crystals

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1990-01-01

    The theory of lattice dynamics for ionic and rare-gas crystals is derived in the harmonic approximation. We start from a Hamiltonian and average over electron coordinates in order to obtain an effective interaction between ion displacements. We assume that electronic excitations are localized on a single ion, which limits the theory to ionic crystals. The deformation-dipole model and the indirect-ionic-interaction model are derived. These two contributions are closely linked, and together provide an accurate description of short-range forces

  14. The plasticity of clays

    Science.gov (United States)

    Group, F.F.

    1905-01-01

    (1) Sand injures plasticity little at first because the grains are suspended in a plastic mass. It is only when grains are abundant enough to come in contact with their neighbors, that the effect becomes serious, and then both strength and amount of possible flow are injured. (2) Certain rare organic colloids increase the plasticity by rendering the water viscous. (3) Fineness also tends to increase plasticity. (4) Plane surfaces (plates) increase the amount of possible flow. They also give a chance for lubrication by thinner films, thus increasing the friction of film, and the strength of the whole mass. The action of plates is thus twofold ; but fineness may be carried to such an extent as to break up plate-like grains into angular fragments. The beneficial effects of plates are also decreased by the fact that each is so closely surrounded by others in the mass. (5) Molecular attraction is twofold in increasing plasticity. As the attraction increases, the coherence and strength of the mass increase, and the amount of possible deformation before crumbling also increases. Fineness increases this action by requiring more water. Colloids and crystalloids in solution may also increase the attraction. It is thus seen to be more active than any other single factor.

  15. Plastics control paraffin buildup

    Energy Technology Data Exchange (ETDEWEB)

    1965-06-01

    Paraffin buildup in producing oil wells has been virtually eliminated by the use of plastic-coated sucker rods. The payout of the plasticing process is generally reached in less than a year, and the paraffin buildup may be inhibited for 10 yr or longer. Most of the plants applying plastic coatings to sucker rods are now fully automated, though a few still offer the hand-sprayed coating that some operators prefer. The several steps involved are described. The ideal plastic for the job is resistant to chemicals at high and low temperatures, flexible, has good adhesion, abrasion resistance, impact resistance, and a smooth glossy finish. The phenol aldehyde and epoxy resins presently offered by the industry fulfill these specifications very well; the multicoating and multibaking techniques improve their performance. Due to wide variations in the severity of the paraffin problem from one oil field to another, there is no general rule to estimate the possible savings from using plastic-coated sucker rods. The process, however, does appear to do a remarkable job in controlling paraffin buildup wherever it is a problem in producing oil by pump.

  16. Group theoretical arguments on the Landau theory of second-order phase transitions applied to the phase transitions in some liquid crystals

    International Nuclear Information System (INIS)

    Rosciszewski, K.

    1979-01-01

    The phase transitions between liquids and several of the simplest liquid crystalline phases (nematic, cholesteric, and the simplest types of smectic A and smectic C) were studied from the point of view of the group-theoretical arguments of Landau theory. It was shown that the only possible candidates for second-order phase transitions are those between nematic and smectic A, between centrosymmetric nematic and smectic C and between centrosymmetric smectic A and smectic C. Simple types of density functions for liquid crystalline phases are proposed. (author)

  17. Growth of single crystals of BaFe12O19 by solid state crystal growth

    Science.gov (United States)

    Fisher, John G.; Sun, Hengyang; Kook, Young-Geun; Kim, Joon-Seong; Le, Phan Gia

    2016-10-01

    Single crystals of BaFe12O19 are grown for the first time by solid state crystal growth. Seed crystals of BaFe12O19 are buried in BaFe12O19+1 wt% BaCO3 powder, which are then pressed into pellets containing the seed crystals. During sintering, single crystals of BaFe12O19 up to ∼130 μm thick in the c-axis direction grow on the seed crystals by consuming grains from the surrounding polycrystalline matrix. Scanning electron microscopy-energy dispersive spectroscopy analysis shows that the single crystal and the surrounding polycrystalline matrix have the same chemical composition. Micro-Raman scattering shows the single crystal to have the BaFe12O19 structure. The optimum growth temperature is found to be 1200 °C. The single crystal growth behavior is explained using the mixed control theory of grain growth.

  18. Computer simulation on spatial resolution of X-ray bright-field imaging by dynamical diffraction theory for a Laue-case crystal analyzer

    International Nuclear Information System (INIS)

    Suzuki, Yoshifumi; Chikaura, Yoshinori; Ando, Masami

    2011-01-01

    Recently, dark-field imaging (DFI) and bright-field imaging (BFI) have been proposed and applied to visualize X-ray refraction effects yielded in biomedical objects. In order to clarify the spatial resolution due to a crystal analyzer in Laue geometry, a program based on the Takagi-Taupin equation was modified to be used for carrying out simulations to evaluate the spatial resolution of images coming into a Laue angular analyzer (LAA). The calculation was done with a perfect plane wave for diffraction wave-fields, which corresponded to BFI, under the conditions of 35 keV and a diffraction index 440 for a 2100 μm thick LAA. As a result, the spatial resolution along the g-vector direction showed approximately 37.5 μm. 126 μm-thick LAA showed a spatial resolution better than 3.1 μm under the conditions of 13.7 keV and a diffraction index 220.

  19. Ferromagnetic resonance in a single crystal of iron borate and magnetic field tuning of hybrid oscillations in a composite structure with a dielectric: Experiment and theory

    International Nuclear Information System (INIS)

    Popov, M. A.; Zavislyak, I. V.; Chumak, H. L.; Strugatsky, M. B.; Yagupov, S. V.; Srinivasan, G.

    2015-01-01

    The high-frequency properties of a composite resonator comprised single crystal iron borate (FeBO 3 ), a canted antiferromagnet with a weak ferromagnetic moment, and a polycrystalline dielectric were investigated at 9–10 GHz. Ferromagnetic resonance in this frequency range was observed in FeBO 3 for bias magnetic fields of ∼250 Oe. In the composite resonator, the magnetic mode in iron borate and dielectric mode are found to hybridize strongly. It is shown that the hybrid mode can be tuned with a static magnetic field. Our studies indicate that coupling between the magnetic mode and the dielectric resonance can be altered from maximum hybridization to a minimum by adjusting the position of resonator inside the waveguide. Magnetic field tuning of the resonance frequency by a maximum of 145 MHz and a change in the transmitted microwave power by as much as 16 dB have been observed for a bias field of 250 Oe. A model is discussed for the magnetic field tuning of the composite resonator and theoretical estimates are in reasonable agreement with the data. The composite resonator with a weak ferromagnet and a dielectric is of interest for application in frequency agile devices with electronically tunable electrodynamic characteristics for the mm and sub-mm wave bands

  20. Fully plastic solutions of semi-elliptical surface cracks

    International Nuclear Information System (INIS)

    Yagawa, Genki; Yoshimura, Shinobu; Kitajima, Yasumi; Ueda, Hiroyoshi.

    1990-01-01

    Nonlinear finite element analyses of semi-elliptical surface cracks are performed under the fully plastic condition. The power-law hardening materials and the deformation theory of plasticity are assumed. Either the penalty function method or the Uzawa's algorithm is utilized to treat the incompressibility of plastic strains. The local and global J-integral values are obtained using a virtual crack extension technique for plates and cylinders with semi-elliptical surface cracks subjected to uniform tensions. The fully plastic solutions for surface cracked plates are given in the form of polynominals with geometric parameters a/t, a/c and the strain hardening exponent (n). In addition, the effects of curvature on fully plastic solutions are discussed through the comparison between the results of plates and cylinders. (author)