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
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 gra...
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...... (GND) densities supplement the conventional theory within a non-work-conjugate framework in which there is no need to introduce higher-order microscopic stresses that would be work-conjugate to slip rate gradients. We discuss its connection to a work-conjugate type of finite deformation gradient...
Plastic theory for the multi-crystal metals-From infinitesimal deformation to finite deformation
Institute of Scientific and Technical Information of China (English)
无
2003-01-01
Multi-crystal metals have the property of volume conservation in the plastic state. In the infinitesimal deformation plasticity the strain tensor can be split into a deviator part and a volumetric part. The vanishing of the first variant of the strain tensor is equivalent to the volume conservation. Furthermore, the split of the strain into an elastic part and a plastic part is also adopted widely. The flow rule is thus established. These two splits are not confirmed in the finite deformation plasticity. The plasticity criterion and the flow rule are thus facing great challenge. There are various definitions of strain measures in the finite deformation theory. Though the choosing of strain measure is arbitrary in the elastic problem, it is strongly restricted in the plastic problem. By theoretical and experimental studies, it is shown that the logarithmic strain is the only suitable strain measure in the metal forming problem.
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...
Computational strain gradient crystal plasticity
DEFF Research Database (Denmark)
Niordson, Christian Frithiof; Kysar, Jeffrey W.
2014-01-01
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...
Plasticity size effects in voided crystals
DEFF Research Database (Denmark)
Hussein, M. I.; Borg, Ulrik; Niordson, Christian Frithiof;
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)....
2014-11-01
temperature equation-of-state (EOS) [ Luscher et al., 2013] for the pressure. For isotropic (e.g., untextured polycrystalline) solids, nonlinear elasticity...elastoplasticity [ Luscher et al., 2013]. 1450048-12 2nd Reading October 15, 2014 11:4 WSPC-255-IJAM S1758-8251 1450048 Shock Compression of Metal Crystals...Clayton, 2011; Luscher et al., 2013] S̄ = ∂Ū ∂E = ∂Ψ̄ ∂E = JFE−1σFE−T, θ = ∂Ū/∂η, η = −∂Ψ̄/∂θ, χ̄ = −∂Ψ̄/∂ζ, (3.7) c̄θ̇ = ∑ α τ̄αγ̇α + θ ∂S̄ ∂θ : Ė
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....
Glassy features of crystal plasticity
Lehtinen, Arttu; Costantini, Giulio; Alava, Mikko J.; Zapperi, Stefano; Laurson, Lasse
2016-08-01
Crystal plasticity occurs by deformation bursts due to the avalanchelike motion of dislocations. Here we perform extensive numerical simulations of a three-dimensional dislocation dynamics model under quasistatic stress-controlled loading. Our results show that avalanches are power-law distributed and display peculiar stress and sample size dependence: The average avalanche size grows exponentially with the applied stress, and the amount of slip increases with the system size. These results suggest that intermittent deformation processes in crystalline materials exhibit an extended critical-like phase in analogy to glassy systems instead of originating from a nonequilibrium phase transition critical point.
Strain gradient crystal plasticity effects on flow localization
DEFF Research Database (Denmark)
Borg, Ulrik
2007-01-01
In metal grains one of the most important failure mechanisms involves shear band localization. As the band width is small, the deformations are affected by material length scales. To study localization in single grains a rate-dependent crystal plasticity formulation for finite strains is presented...... 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...... 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...
Crystal plasticity and grain crushing in high-porosity rocks
Rahmani, H.; Tjioe, M.; Borja, R. I.
2012-12-01
Previous studies show the significance of considering microstructure of individual crystals in modeling the inelastic behavior of high-porosity rocks. Plastic deformation of high-porosity crystalline rocks, exemplified by limestone, is mainly attributed to crystal plasticity and cataclastic flow. Crystal plasticity is defined as the plastic deformation along potential slip systems within the crystal lattice. In the context of continuum mechanics this micro-mechanism is modeled by a nonlinear relationship between stresses and strains. Two types of nonlinearity characterize the inelastic behavior of the crystal grains: material nonlinearity and geometric nonlinearity. Material nonlinearity defines the changes in stiffness matrix due to plastic slip along slip systems. Geometric nonlinearity contributes to the changes in stiffness matrix due to changes in the geometry of the crystal grains. Geometric nonlinearity is modeled using theory of finite deformation, which assumes the geometry of slip systems to be a function of crystal deformation. This type of nonlinearity is very important in modeling crystal deformation mainly because of plastic spin induced by anisotropy in the crystal structure. However, considering the geometry of slip systems as a function of crystal slip makes the equations highly nonlinear. As a result, many studies either ignore geometric nonlinearity or make other assumptions to simplify the equations. Cataclastic flow, on the other hand, is characterized by pervasive grain crushing in which larger grains are converted into smaller ones. We model cataclastic flow as strong discontinuity in the grain scale via an assumed enhanced strain method formulated within the context of nonlinear finite elements. The method allows the individual finite elements, identified to be in critical condition, to break into two pieces along a plane identified by theory of bifurcation. We show that modeling cataclastic flow combined with finite deformation crystal
Plasticity Theory of Fillet Welds
DEFF Research Database (Denmark)
Hansen, Thomas
2005-01-01
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...
Plasticity and beyond microstructures, crystal-plasticity and phase transitions
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.
Size effects in single crystal thin films : nonlocal crystal plasticity simulations
Yefimov, S; van der Giessen, E
2005-01-01
Stress relaxation in single crystalline thin films on substrates subjected to thermal loading is studied using a recently proposed nonlocal continuum crystal plasticity theory. The theory is founded on a statistical-mechanics description of the collective behaviour of dislocations in multiple slip,
Theory of Lattice Strain for Materials Undergoing Plastic Deformation
Karato, S.
2008-12-01
Radial x-ray diffraction is used to probe physical properties of materials including elastic and plastic properties. The theory used behind such an practice is the one developed by Singh (1993) in which the relation between lattice strain and elastic constants and macroscopic stress is derived. In this theory, the variation of inferred stress with the crystallographic planes, (hkl), is due to the elastic anisotropy. However, recent experimental studies showed that in many cases, the variation of stress with (hkl) far exceeds the value expected from this theory. I have developed a modified theory to rectify this problem with Singh's theory. In Singh's theory, the stress distribution in a polycrystalline material is treated only either unrelaxed or relaxed state. The role of plastic deformation is included only to the extent that plastic flow influences this stress state. Such an assumption corresponds to a Voigt model behavior, which is not an appropriate model at high temperatures where continuing plastic flow occurs with concurrent microscopic equilibrium, elastic deformation. This is a Maxwell model type behavior, and my model provides a stress analysis in a Maxwell material with anisotropic and non-linear power-law rheology. In this theory, the lattice strain corresponding to an imposed macroscopic strain-rate is calculated by three steps: (i) conversion of macroscopic strain-rate to macroscopic stress, (ii) conversion of macroscopic stress to microscopic stress at individual grains, and (iii) calculation of microscopic strain due to microscopic stress. The first step involves anisotropy in macroscopic viscosity that depends on anisotropy in crystal plasticity and lattice-preferred orientation. The second step involves anisotropic crystal plasticity and finally the third step involves elastic crystal anisotropy. In most cases, the influence of LPO is weak and in such a case, the lattice strain depends on (hkl) due to the anisotropy in both elastic and plastic
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...... between the cells. This behavior is not typical for strain gradient crystal plasticity models. The present study employs a higher order extension of conventional crystal plasticity theory in which the viscous slip rate is influenced by the gradients of GND densities through a back stress...
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...... between the cells. This behavior is not typical for strain gradient crystal plasticity models. The present study employs a higher order extension of conventional crystal plasticity theory in which the viscous slip rate is influenced by the gradients of GND densities through a back stress...
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...... 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)....
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...... 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)....
On lower order strain gradient plasticity theories
DEFF Research Database (Denmark)
Niordson, Christian Frithiof; Hutchinson, J. W.
2003-01-01
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......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 findings raise questions about the physical acceptability of this class of strain gradient theories....
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 the t...... the tangential 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 appears to be unphysical.......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...
A Theory of Rate-Dependent Plasticity
1984-05-01
impact conditions, where a considerable amount of plastic work is liberated as heat, this athermal assumption becomes increasingly poor for defining...crystal microplasticity use a variety of parameters, such as mobile dislocation density and velocity, all of which are eventually related in some manner... impact problems and are not generally encountered in structural integrity analyses. Some final observations concerning tests of material at constant
Thermostatistical theory of plastic deformation in metals
Galindo Nava, E.I.
2013-01-01
This work aims to describe plastic deformation and microstructure evolution of metals at various scales in terms of dislocation behaviour. The theory is based on statistical thermodynamics, where the entropy is proposed to incorporate the possible paths for dislocation motion. Other than estimating
FINITE DEFORMATION ELASTO-PLASTIC THEORY AND CONSISTENT ALGORITHM
Institute of Scientific and Technical Information of China (English)
Liu Xuejun; Li Mingrui; Huang Wenbin
2001-01-01
By using the logarithmic strain, the finite deformation plastic theory, corresponding to the infinitesimal plastic theory, is established successively. The plastic consistent algorithm with first order accuracy for the finite element method (FEM) is developed. Numerical examples are presented to illustrate the validity of the theory and effectiveness of the algorithm.
Plastic deformation of tubular crystals by dislocation glide
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.
Plastic deformation of tubular crystals by dislocation glide.
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.
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. Disloc...
Energy Technology Data Exchange (ETDEWEB)
Sanz, Alejandro, E-mail: alejandro.sanz@csic.es; Nogales, Aurora; Ezquerra, Tiberio A. [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Puente-Orench, Inés [Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9 (France); Instituto de Ciencia de Materiales de Aragón, ICMA-CSIC, Pedro Cerbuna 12, 50009 Zaragoza (Spain); Jiménez-Ruiz, Mónica [Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9 (France)
2014-02-07
Transformation of deuterated ethanol from the plastic crystal phase into the monoclinic one is investigated by means of a singular setup combining simultaneously dielectric spectroscopy with neutron diffraction. We postulate that a dynamic transition from plastic crystal to supercooled liquid-like configuration through a deep reorganization of the hydrogen-bonding network must take place as a previous step of the crystallization process. Once these precursor regions are formed, subsequent crystalline nucleation and growth develop with time.
The mechanical and thermodynamical theory of plasticity
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
Directory of Open Access Journals (Sweden)
Martin Boeff
2014-01-01
Full Text Available The plastic deformations of tempered martensite steel representative volume elements with different martensite block structures have been investigated by using a nonlocal crystal plasticity model which considers isotropic and kinematic hardening produced by plastic strain gradients. It was found that pronounced strain gradients occur in the grain boundary region even under homogeneous loading. The isotropic hardening of strain gradients strongly influences the global stress–strain diagram while the kinematic hardening of strain gradients influences the local deformation behaviour. It is found that the additional strain gradient hardening is not only dependent on the block width but also on the misorientations or the deformation incompatibilities in adjacent blocks.
Energetic materials: crystallization, characterization and insensitive plastic bonded explosives
Heijden, A.E.D.M. van der; Creyghton, Y.L.M.; Marino, E.; Bouma, R.H.B.; Scholtes, G.J.H.G.; Duvalois, W.; Roelands, C.P.M.
2008-01-01
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 contain
Energetic materials: crystallization, characterization and insensitive plastic bonded explosives
Heijden, A.E.D.M. van der; Creyghton, Y.L.M.; Marino, E.; Bouma, R.H.B.; Scholtes, G.J.H.G.; Duvalois, W.; Roelands, C.P.M.
2008-01-01
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
DEFF Research Database (Denmark)
El-Naaman, Salim Abdallah
, to focus on their ability to capture realistic micro-structural evolution. This challenge is the main focus of the present thesis, which takes as starting point a non-work conjugate type back stress based higher order crystal plasticity theory. Within this framework, several possibilities for the back......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...... 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...
Several basic problems in plastic theory of geomaterials
Institute of Scientific and Technical Information of China (English)
Yuanxue LIU; Jiawu ZHOU; Zhongyou LI; Chen CHEN; Yingren ZHENG
2009-01-01
Based on the basic mechanical properties of geomaterials, it was proven that the Drucker Postulate and the classical theory of plasticity can not be applied to geomaterials. Moreover, several basic problems of plastic theory of geomaterials were discussed. Based on the strict theoretical analysis, the following have been proven: the single yield surface model based on the classical theory of plasticity is unsuitable for geomaterials whether the rule of associated flow is applied or not; the yield surface of geomaterials is not unique, and its number is the same as the freedoms of plastic strain increment; the yield surface is not convex; and the rule of associated flow is unsuitable for geomaterials.
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...... backgrounds and very unlike mathematical representations. Nevertheless, both types of theories predict the same kind of material length scale effects. We have recently shown that there exists some equivalency between the two approaches in the special situation of two-dimensional single slip under small...
STATIC AND DYNAMIC THEORIES OF LIQUID CRYSTALS
Institute of Scientific and Technical Information of China (English)
林芳华; 刘春
2001-01-01
The study of liquid crystals givesrise to many fascinating but difficult mathematical problems. The purpose of this paper is to briefly summarize some recent advances, as well as to describe the present state of art of the theory of liquid crystals.For the static theory, we emphasis on the theory of defects and the theory of Smectic A materials. We will also study the Ericksen-Leslie theory for the liquid crystal flow.The well-posedness as well as the motion of the defects will be discussed.
A Nonvolume Preserving Plasticity Theory with Applications to Powder Metallurgy
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.
The stress statistics of the first pop-in or discrete plastic event in crystal plasticity
Derlet, P. M.; Maaß, R.
2016-12-01
The stress at which the first discrete plastic event occurs is investigated using extreme value statistics. It is found that the average of this critical stress is inversely related to the deforming volume, via an exponentially truncated power-law. This is demonstrated for the first pop-in event observed in experimental nano-indentation data as a function of the indenter volume, and for the first discrete plastic event seen in a dislocation dynamics simulation. When the underlying master distribution of critical stresses is assumed to be a power-law, it becomes possible to extract the density of discrete plastic events available to the crystal, and to understand the exponential truncation as a break-down of the asymptotic Weibull limit.
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.
Fundamentals of the theory of plasticity
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.
A unified theory of plastic buckling of columns and plates
Stowell, Elbridge Z
1948-01-01
On the basis of modern plasticity considerations, a unified theory of plastic buckling applicable to both columns and plates has been developed. For uniform compression, the theory shows that long columns which bend without appreciable twisting require the tangent modulus and that long flanges which twist without appreciable bending require the secant modulus. Structures that both bend and twist when they buckle require a modulus which is a combination of the secant modulus and the tangent modulus. (author)
A mathematical basis for strain-gradient plasticity theory. Part II: Tensorial plastic multiplier
Fleck, N. A.; Willis, J. R.
2009-07-01
A phenomenological, flow theory version of gradient plasticity for isotropic and anisotropic solids is constructed along the lines of Gudmundson [Gudmundson, P., 2004. A unified treatment of strain-gradient plasticity. J. Mech. Phys. Solids 52, 1379-1406]. Both energetic and dissipative stresses are considered in order to develop a kinematic hardening theory, which in the absence of gradient terms reduces to conventional J 2 flow theory with kinematic hardening. The dissipative stress measures, work-conjugate to plastic strain and its gradient, satisfy a yield condition with associated plastic flow. The theory includes interfacial terms: elastic energy is stored and plastic work is dissipated at internal interfaces, and a yield surface is postulated for the work-conjugate stress quantities at the interface. Uniqueness and extremum principles are constructed for the solution of boundary value problems, for both the rate-dependent and the rate-independent cases. In the absence of strain gradient and interface effects, the minimum principles reduce to the classical extremum principles for a kinematically hardening elasto-plastic solid. A rigid-hardening version of the theory is also stated and the resulting theory gives rise to an extension to the classical limit load theorems. This has particular appeal as previous trial fields for limit load analysis can be used to generate immediately size-dependent bounds on limit loads.
THEORY OF INCOMMENSURATE CRYSTAL FACETS
VANSMAALEN, S
1993-01-01
The morphology of incommensurately modulated crystals is considered. A surface free energy model is constructed which interprets the stabilization of the incommensurate facets as due to surface pinning of the phase of the modulation wave. The stepped nature of the true crystal surface restricts the
THEORY OF INCOMMENSURATE CRYSTAL FACETS
VANSMAALEN, S
1993-01-01
The morphology of incommensurately modulated crystals is considered. A surface free energy model is constructed which interprets the stabilization of the incommensurate facets as due to surface pinning of the phase of the modulation wave. The stepped nature of the true crystal surface restricts the
Weak crystallization theory of metallic alloys
Martin, Ivar; Gopalakrishnan, Sarang; Demler, Eugene A.
2016-06-01
Crystallization is one of the most familiar, but hardest to analyze, phase transitions. The principal reason is that crystallization typically occurs via a strongly first-order phase transition, and thus rigorous treatment would require comparing energies of an infinite number of possible crystalline states with the energy of liquid. A great simplification occurs when crystallization transition happens to be weakly first order. In this case, weak crystallization theory, based on unbiased Ginzburg-Landau expansion, can be applied. Even beyond its strict range of validity, it has been a useful qualitative tool for understanding crystallization. In its standard form, however, weak crystallization theory cannot explain the existence of a majority of observed crystalline and quasicrystalline states. Here we extend the weak crystallization theory to the case of metallic alloys. We identify a singular effect of itinerant electrons on the form of weak crystallization free energy. It is geometric in nature, generating strong dependence of free energy on the angles between ordering wave vectors of ionic density. That leads to stabilization of fcc, rhombohedral, and icosahedral quasicrystalline (iQC) phases, which are absent in the generic theory with only local interactions. As an application, we find the condition for stability of iQC that is consistent with the Hume-Rothery rules known empirically for the majority of stable iQC; namely, the length of the primary Bragg-peak wave vector is approximately equal to the diameter of the Fermi sphere.
On Slip Transmission Criteria in Experiments and Crystal Plasticity Models
Bayerschen, E; Reddy, B D; Böhlke, T
2015-01-01
A comprehensive overview is given on the slip transmission criteria for grain boundaries in the experimental literature, with a focus on slip system and grain boundary orientation. The use of these geometric criteria in continuum crystal plasticity models is briefly discussed. Perspectives on additional experimentally motivated criteria used in computational simulations are given. The theoretical framework of Gurtin (2008, J. Mech. Phys. Solids 56, p. 640) is reviewed for the single slip case with the aim of showing explicitly the connections to the experimentally developed criteria for slip transmission that are not discussed in the work itself.
An Endochronic Plasticity Theory for Concrete.
1985-02-20
Dr. D. H. Brownell, Jr., and Mr. R. G. Herrmann who provided excellent computational support throughout the course of the investigation. o°. ;. .- a...516. 8. Yang, B-L., Y. F. Dafalias and L. R. Herrmann (1983), "A Bounding Surface Plasticity Model for Concrete," presented at the ASCE Annual...OTHER GOVERNMENT CENTRAL INTELLIGENCE AGENCY KAMAN TEMPO ATTN: OSWR/ NED ATTN: DASIAC DEPARTMENT OF DEFENSE CONTRACTORS KAMAN TEMPO ATTN: DASIACACUREX
CONSTITUTIVE THEORY OF PLASTICITY COUPLED WITH ORTHOTROPIC DAMAGE FOR GEOMATERIALS
Institute of Scientific and Technical Information of China (English)
沈新普; 泽农·慕容子; 徐秉业
2001-01-01
Constitutive theory of plasticity coupled with orthotropic damage for geomaterials was established in the framework of irreversible thermodynamics. Prime results include: 1)evolution laws are presented for coupled evolution of plasticity and orthotropic damage;2)the orthotropic damage tensor is introduced into the Mohr-Coulomb criterion through homogenization. Both the degradation of shear strength and degradation of friction angle caused by damage are included in this model. The dilatancy is calculated with the so-called damage strain.
Mayeur, Jason R.; Mourad, Hashem M.; Luscher, Darby J.; Hunter, Abigail; Kenamond, Mark A.
2016-05-01
This paper details a numerical implementation of a single crystal plasticity model with dislocation transport for high strain rate applications. Our primary motivation for developing the model is to study the influence of dislocation transport and conservation on the mesoscale response of metallic crystals under extreme thermo-mechanical loading conditions (e.g. shocks). To this end we have developed a single crystal plasticity theory (Luscher et al (2015)) that incorporates finite deformation kinematics, internal stress fields caused by the presence of geometrically necessary dislocation gradients, advection equations to model dislocation density transport and conservation, and constitutive equations appropriate for shock loading (equation of state, drag-limited dislocation velocity, etc). In the following, we outline a coupled finite element-finite volume framework for implementing the model physics, and demonstrate its capabilities in simulating the response of a [1 0 0] copper single crystal during a plate impact test. Additionally, we explore the effect of varying certain model parameters (e.g. mesh density, finite volume update scheme) on the simulation results. Our results demonstrate that the model performs as intended and establishes a baseline of understanding that can be leveraged as we extend the model to incorporate additional and/or refined physics and move toward a multi-dimensional implementation.
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
The effects of void size and hardening in a hexagonal close-packed single crystal containing a cylindrical void loaded by a far-field equibiaxial tensile stress under plane strain conditions are studied. The crystal has three in-plane slip systems oriented at the angle 60 degrees with respect...... 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...... to three times higher for smaller void sizes than for larger void sizes in the non-local material....
Single crystal plasticity by modeling dislocation density rate behavior
Energy Technology Data Exchange (ETDEWEB)
Hansen, Benjamin L [Los Alamos National Laboratory; Bronkhorst, Curt [Los Alamos National Laboratory; Beyerlein, Irene [Los Alamos National Laboratory; Cerreta, E. K. [Los Alamos National Laboratory; Dennis-Koller, Darcie [Los Alamos National Laboratory
2010-12-23
The goal of this work is to formulate a constitutive model for the deformation of metals over a wide range of strain rates. Damage and failure of materials frequently occurs at a variety of deformation rates within the same sample. The present state of the art in single crystal constitutive models relies on thermally-activated models which are believed to become less reliable for problems exceeding strain rates of 10{sup 4} s{sup -1}. This talk presents work in which we extend the applicability of the single crystal model to the strain rate region where dislocation drag is believed to dominate. The elastic model includes effects from volumetric change and pressure sensitive moduli. The plastic model transitions from the low-rate thermally-activated regime to the high-rate drag dominated regime. The direct use of dislocation density as a state parameter gives a measurable physical mechanism to strain hardening. Dislocation densities are separated according to type and given a systematic set of interactions rates adaptable by type. The form of the constitutive model is motivated by previously published dislocation dynamics work which articulated important behaviors unique to high-rate response in fcc systems. The proposed material model incorporates thermal coupling. The hardening model tracks the varying dislocation population with respect to each slip plane and computes the slip resistance based on those values. Comparisons can be made between the responses of single crystals and polycrystals at a variety of strain rates. The material model is fit to copper.
Simplified theory of plastic zones based on Zarka's method
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.
Unified characteristics line theory of spacial axisymmetric plastic problem
Institute of Scientific and Technical Information of China (English)
YU; Maohong; (
2001-01-01
［1］Johnson, W., Sowerby, R., Venter, R. D., Plane Strain Slip Line Fields for Metal Deformation Processes——A Source Book and Bibliography, New York: Pergamon Press, 1982.［2］Hill, R., The Mathematical Theory of Plasticity, Oxford: Oxford University Press, 1950.［3］Sokolovsky, V. V., Theory of Plasticity(in Russia), Moskow: Nat. Tech. Press, 1950.［4］Kachanov, L. M., Foundations Theory of Plasticity, London: North-Holland, 1975.［5］Shield, R. T., On the plastic flow of metal condition of axial symmetry, Proc. Roy. Soc., 1955, 233A: 267.［6］Lippmann, H., IUTAM Symposium on Metal Forming Plasticity, New York: Springer-Verlag, 1979.［7］Spencer, A. J. M., The approximate solution of certain problem of axially-symmetric plastic flow, J. Mech. Phys. Solids, 1964, 12: 231.［8］Wang, R., Xiong, Z. H., Wang, W. B., Foundation of Plasticity (in Chinese), Beijing: Science Press, 1982.［9］Collins, I. E., Dewhurst, P., A slip line field analysis of asymmetrical hot rolling, International Journal of Mechanical Science, 1975, 17: 643.［10］Collins, I. F., Slip line field analysis of forming processes in plane strain and axial symmetry, Advanced Technology of Plasticity, 1984, 11: 1074.［11］Yu, M. H., Yang, S. Y., Liu, C. Y. et al., Unified plane-strain slip line field theory system, J. Civil Engineering (in Chinese), 1997, 30(2): 14［12］Simmons, J. A., Hauser, F., Dorn, E., Mathematical Theories of Plastic Deformation Under Impulsive Loading, Berkeley-Los Angeles: University of California Press, 1962.［13］Lin, C. C., On a perturbation theory based on the method of characteristies, J. Math. Phys., 1954, 33: 117—134.［14］Hopkins, H. G., The method of characteristics and its applications to the theory of stress waver in solids, in Engineering Plasticity, Combridge: Combridge University Press, 1968, 277—315.［15］Shield, R. T., The plastic indentation of a layer by a flat punch, Quart. Appl. Math., 1955, 13: 27.［16］Haar, A., von
Phase-field slip-line theory of plasticity
Freddi, Francesco; Royer-Carfagni, Gianni
2016-09-01
A variational approach to determine the deformation of an ideally plastic substance is proposed by solving a sequence of energy minimization problems under proper conditions to account for the irreversible character of plasticity. The flow is driven by the local transformation of elastic strain energy into plastic work on slip surfaces, once that a certain energetic barrier for slip activation has been overcome. The distinction of the elastic strain energy into spherical and deviatoric parts is used to incorporate in the model the idea of von Mises plasticity and isochoric plastic strain. This is a "phase field model" because the matching condition at the slip interfaces is substituted by the evolution of an auxiliary phase field that, similar to a damage field, is unitary on the elastic phase and null on the yielded phase. The slip lines diffuse in bands, whose width depends upon a material length-scale parameter. Numerical experiments on representative problems in plane strain give solutions with noteworthy similarities with the results from classical slip-line field theory, but the proposed model is much richer because, accounting for elastic deformations, it can describe the formation of slip bands at the local level, which can nucleate, propagate, widen and diffuse by varying the boundary conditions. In particular, the solution for a long pipe under internal pressure is very different from the one obtainable from the classical macroscopic theory of plasticity. For this case, the location of the plastic bands may be an insight to explain the premature failures that are sometimes encountered during the manufacturing process. This practical example enhances the importance of this new theory based on the mathematical sciences.
Theory of electrolyte crystallization in magnetic field
DEFF Research Database (Denmark)
Madsen, Hans Erik Lundager
2007-01-01
Crystallization from aqueous solution of a sparingly soluble electrolyte is accelerated by magnetic field if the crystalizing phase is a diamagnetic salt of a weak acid, and crystallization is from neutral or acid solution in ordinary (not heavy) water. Since the effect of Lorentz force...... is negligible, if not absent, the key property is likely to be the spin of protons which, by virtue of their half-integral spin, are fermions. An effect on crystal growth kinetics has been demonstrated, and the apparent effect on nucleation concerns the growth rate of nuclei. We are thus dealing with surface...... 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...
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.
A thermomechanical crystal plasticity constitutive model for ultrasonic consolidation
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.
On plastic flow in notched hexagonal close packed single crystals
Selvarajou, Balaji; Kondori, Babak; Benzerga, A. Amine; Joshi, Shailendra P.
2016-09-01
The micromechanics of anisotropic plastic flow by combined slip and twinning is investigated computationally in single crystal notched specimens. Constitutive relations for hexagonal close packed materials are used which take into account elastic anisotropy, thirty potential deformation systems, various hardening mechanisms and rate-sensitivity. The specimens are loaded perpendicular to the c-axis but the presence of a notch generates three-dimensional triaxial stress states. The study is motivated by recent experiments on a polycrystalline magnesium alloy. To enable comparisons with these where appropriate, three sets of activation thresholds for the various deformation systems are used. For the conditions that most closely mimic the alloy material, attention is focused on the relative roles of pyramidal and prismatic slip, as well as on the emergence of {1012bar}[101bar1] extension twinning at sufficiently high triaxiality. In all cases, the spatial variations of stress triaxiality and plastic strain, inclusive of various system activities, are quantified along with their evolution upon straining. The implications of these findings in fundamental understanding of ductile failure of HCP alloys in general and Mg alloys in particular are discussed.
Orientation dependence of the plastic slip near notches in ductile FCC single crystals
Crone, W. C.; Shield, T. W.; Creuziger, A.; Henneman, B.
2004-01-01
Results from experiments conducted on copper FCC single crystals are reported. Two symmetric crystallographic orientations and four nonsymmetric crystallographic orientations were tested. The slip line fields that form near a pre-existing notch in these specimens were observed. The changes in these patterns as the orientation of the notch in the crystal is rotated in an {101} plane are discussed. Sectors of similar slip line patterns are identified and the type of boundaries between these sectors are discussed. A type of sector boundary called mixed kink is identified. Specimen orientations that differ by 90° are found to have different slip line patterns, contrary to the predictions of perfectly plastic slip line theory. The locations of the first slip lines to form are compared to the predictions obtained using anisotropic linear elastic stress field solutions and the initial plane-strain yield surfaces. It is found that comparison of these surface slip line fields to plane strain crack tip solutions in the annular region between 350 and 750 μm is justified. The differences in anisotropic elastic solutions for orientations that are 90° apart explain the lack of agreement with perfectly plastic slip line theory.
Unified characteristics line theory of spacial axisymmetric plastic problem
Institute of Scientific and Technical Information of China (English)
俞茂宏; 李建春; 张永强
2001-01-01
The unified strength theory proposed by Yu in 1991 is extended to spacial axisymmetric problem. A unified spacial axismymmetric characteristics line theory based on the unified strength theory is proposed. This theory takes account of different effects of intermediate principal stress on yielding or failure and the SD effect (tensile-compression strength difference) of materials. Various conventional axisymmetric characteristics line theories, whihc are based on the Haar-von Karman plastic condition, Szczepinski hypothesis, Tresca criterion, von Mises criterion and Mohr-Coulomb theory, are special cases of the new theory. Besides, a series of new spacial axisymmetric characteristics fields for different materials can be introduced. It forms a unified spacial axisymmetric characteristics theory. Two examples are calculated with the new theory, the results are compared with those obtained by the finite element program UEPP and those based on the Mohr-Coulomb strength theory. It is shown that the new theory is reliable and feasible. The economic benefit can be obtained from the engineering application of the new theory.
A strain gradient plasticity theory with application to wire torsion
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.
Neural field theory of plasticity in the cerebral cortex.
Fung, P K; Haber, A L; Robinson, P A
2013-02-07
A generalized timing-dependent plasticity rule is incorporated into a recent neural field theory to explore synaptic plasticity in the cerebral cortex, with both excitatory and inhibitory populations included. Analysis in the time and frequency domains reveals that cortical network behavior gives rise to a saddle-node bifurcation and resonant frequencies, including a gamma-band resonance. These system resonances constrain cortical synaptic dynamics and divide it into four classes, which depend on the type of synaptic plasticity window. Depending on the dynamical class, synaptic strengths can either have a stable fixed point, or can diverge in the absence of a separate saturation mechanism. Parameter exploration shows that time-asymmetric plasticity windows, which are signatures of spike-timing dependent plasticity, enable the richest variety of synaptic dynamics to occur. In particular, we predict a zone in parameter space which may allow brains to attain the marginal stability phenomena observed experimentally, although additional regulatory mechanisms may be required to maintain these parameters.
Lu, Jiawa; Sun, Wei; Becker, Adib A.
2016-01-01
Low cycle fatigue tests were carried out for a 304 stainless steel at room temperature. A series of experimental characterisations, including SEM, TEM, and XRD were conducted for the 304 stainless steel to facilitate the understanding of the mechanical responses and microstructural behaviour of the material under cyclic loading including nanostructure, crystal structure and the fractured surface. The crystal plasticity finite element method (CPFEM) is a powerful tool for studying the microstr...
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...... by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases...
Landau Weak Crystallization Theory and its Applications
Kats, E. I.
Aim of this lecture is to explain main features and ingredients of weak first order phase transitions between liquid-like (uniform in space) and solid-like (non-uniform with characteristic wave vector q0) states. We illustrate how this theory (traditionally termed as Landau weak crystallization theory) works. We consider two examples describing universal temperature dependence of shear viscosity in liquids, and so-called main phase transition in membranes. Our results are in a good qualitative agreement with experimental data, offering a deeper understanding of this kind of phase transitions. We discuss also why and where predicted universal effects can be masked.
Knezevic, Marko; Kalidindi, Surya R.
2017-05-01
This article reviews the advances made in the development and implementation of a novel approach to speeding up crystal plasticity simulations of metal processing by one to three orders of magnitude when compared with the conventional approaches, depending on the specific details of implementation. This is mainly accomplished through the use of spectral crystal plasticity (SCP) databases grounded in the compact representation of the functions central to crystal plasticity computations. A key benefit of the databases is that they allow for a noniterative retrieval of constitutive solutions for any arbitrary plastic stretching tensor (i.e., deformation mode) imposed on a crystal of arbitrary orientation. The article emphasizes the latest developments in terms of embedding SCP databases within implicit finite elements. To illustrate the potential of these novel implementations, the results from several process modeling applications including equichannel angular extrusion and rolling are presented and compared with experimental measurements and predictions from other models.
Institute of Scientific and Technical Information of China (English)
YUAN Lin; SHAN De-bin; GUO Bin
2009-01-01
It is very important to understand the initial plastic behavior of metals at microscale. In order to research the initial plasticity of body centered cubic metals in micro-/nano-scale, the multiscale simulation method and experimental study were used to study the nanoindentation process of Fe single crystal. The results show that the first abruption of load-displacement curve in nanoindentation of Fe single crystal can be attributed to the first transition from elastic to plastic deformation characterized by the dislocation emission.
Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.
2012-01-01
A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.
Tang, Weiqin; Li, Dayong; Zhang, Shaorui; Peng, Yinghong
2013-12-01
As a light-weight structural material, magnesium alloys show good potential in improving the fuel efficiency of vehicles and reducing CO2 emissions. However, it is well known that polycrystalline Mg alloys develop pronounced crystallographic texture and plastic anisotropy during rolling, which leads to earing phenomenon during deep drawing of the rolled sheets. It is vital to predict this phenomenon accurately for application of magnesium sheet metals. In the present study, a crystal plasticity model for AZ31 magnesium alloy that incorporates both slip and twinning is established. Then the crystal plasticity model is implemented in the commercial finite element software ABAQUS/Explicit through secondary development interface (VUMAT). Finally, the stamping process of a cylindrical cup is simulated using the developed crystal plasticity finite element model, and the predicting method is verified by comparing with experimental results from both earing profile and deformation texture.
Phase field crystal study of deformation and plasticity in nanocrystalline materials.
Stefanovic, Peter; Haataja, Mikko; Provatas, Nikolas
2009-10-01
We introduce a modified phase field crystal (MPFC) technique that self-consistently incorporates rapid strain relaxation alongside the usual plastic deformation and multiple crystal orientations featured by the traditional phase field crystal (PFC) technique. Our MPFC formalism can be used to study a host of important phase transformation phenomena in material processing that require rapid strain relaxation. We apply the MPFC model to study elastic and plastic deformations in nanocrystalline materials, focusing on the "reverse" Hall-Petch effect. Finally, we introduce a multigrid algorithm for efficient numerical simulations of the MPFC model.
Crystallization of acetaminophen form II by plastic-ball-assisted ultrasonic irradiation
Mori, Yoichiro; Maruyama, Mihoko; Takahashi, Yoshinori; Yoshikawa, Hiroshi Y.; Okada, Shino; Adachi, Hiroaki; Sugiyama, Shigeru; Takano, Kazufumi; Murakami, Satoshi; Matsumura, Hiroyoshi; Inoue, Tsuyoshi; Yoshimura, Masashi; Mori, Yusuke
2017-02-01
We report a novel method for crystallizing the metastable polymorph form II of acetaminophen by using a plastic ball during ultrasonic irradiation. The presence of a plastic ball during ultrasonic irradiation of aqueous acetaminophen solution effectively increased the probability and reduced the induction time of form II crystallization. This method facilitated both laboratory- and large-scale production of form II crystals. Our method has significant advantages for practical application of form II because it can reduce the time to production and enable large-scale production.
Barannikova, S. A.; Nadezhkin, M. V.; Mel'Nichuk, V. A.; Zuev, L. B.
2011-09-01
The effect of interstitial hydrogen atoms on the mechanical properties and plastic strain localization patterns in tensile tested Fe-18Cr-12Ni-2Mo single crystals of austenite steel with low stacking-fault energy has been studied using a double-exposure speckle photography technique. The main parameters of plastic-flow localization at various stages of the deformation hardening of crystals have been determined in single crystals of steel electrolytically saturated with hydrogen in a three-electrode electrochemical cell at a controlled constant cathode potential.
Classical Coupled Mode Theory of Optomechanical Crystals
Khorasani, Sina
2016-01-01
Acousto-optic interaction in optomechanical crystals allows unidirectional control of elastic waves over optical waves. However, as a result of this nonlinear interaction, infinitely many optical modes are born. This article presents an exact formulaion of coupled mode theory for interaction between elastic Bloch wave waves and photonic Bloch waves moving in a phonotonic waveguide. In general, an optical wavefront is strongly diffracted by an elastic wave in frequency and wavevector, and thus infinite modes with different frequencies and wavevectors appear. We discuss resonance and mode conversion conditions, and present a rigorous method to derive coupling rates and mode profiles. We also find a conservation law which rules over total optical power from interacting individual modes. Modifications of the theory to phonotonic cavities are also discussed. We present application examples including switch, frequency shifter, and reflector.
ON PLASTIC ANISOTROPY OF CONSTITUTIVE MODEL FOR RATE-DEPENDENT SINGLE CRYSTAL
Institute of Scientific and Technical Information of China (English)
张光; 张克实; 冯露
2005-01-01
An algorithm for single crystals was developed and implemented to simulate plastic anisotropy using a rate-dependent slip model. The proposed procedure was a slightly modified form of single crystal constitutive model of Sarma and Zacharia. Modified Euler method, together with Newton-Raphson method was used to integrate this equation which was stable and efficient. The model together with the developed algorithm was used to study three problems. First, plastic anisotropy was examined by simulating the crystal deformation in tension and plane strain compression, respectively. Secondly, the orientation effect of some material parameters in the model and applied strain rate on plastic anisotropy for single crystal also is investigated. Thirdly, the influence of loading direction on the active slip system was discussed.
Krivosheina, Marina; Kobenko, Sergey; Tuch, Elena; Kozlova, Maria
2016-11-01
This paper investigates elastic and plastic waves in HCP single crystals through the numerical simulation of strain processes in anisotropic materials based on a zinc single crystal. Velocity profiles for compression waves in the back surfaces of single-crystal zinc plates with impact loading oriented in 0001 and 10 1 ¯0 are presented in this work as a part of results obtained in numerical simulations. The mathematical model implemented in this study reflects the following characteristics of the mechanical properties inherent in anisotropic (transtropic) materials: varying degree of anisotropy of elastic and plastic properties, which includes reverse anisotropy, dependence of distribution of all types of waves on the velocity orientation, and the anisotropy of compressibility. Another feature of elastic and plastic waves in HCP single crystals is that the shock wave does not split into an elastic precursor and "plastic" compression shock wave, which is inherent in zinc single crystals with loading oriented in 0001. The study compares numerical results obtained in a three-dimensional formulation with the results of velocity profiles from the back surfaces of target plates obtained in real experiments. These results demonstrate that the mathematical model is capable of describing the properties of the above-mentioned anisotropic (transtropic) materials.
Polymer-stabilized ferroelectric liquid crystal for flexible displays using plastic substrates
Fujikake, Hideo; Murashige, Takeshi; Sato, Hiroto; Iino, Yoshiki; Kikuchi, Hiroshi; Kawakita, Masahiro; Tsuchiya, Yuzuru
2001-12-01
We have developed a ferroelectric liquid crystal device with a novel structure containing a polymer fiber network for flexible lightweight displays using thin plastic substrates. The aligned polymer fibers of sub-micrometers -diameter were formed under ultraviolet light irradiation in a heated nematic- phase solution consisting of liquid crystal and monofunctional acrylate monomer. The rigid polymer network was found to adhere to the two plastic substrates, and the uniform liquid crystal alignment provided a contrast ratio of 100:1 for a monomer concentration of 20 wt%. This device achieves a continuous grayscale capability as a result of change in the spatial distribution of small liquid crystal domains, and also exhibits a fast response time of 80 microsecond(s) due to high-purity separation of polymer and liquid crystal materials. It therefore has attractive features for flexible moving-image display applications.
Features of plastic strain localization at the yield plateau in Hadfield steel single crystals
Barannikova, S. A.; Zuev, L. B.
2008-07-01
Spatiotemporal distributions of local components of the plastic distortion tensor in Hadfield steel single crystals oriented for single twinning have been studied under active tensile straining conditions using the double-exposure speckle photography technique. Features of the macroscopically inhomogeneous strain localization at the yield plateau are considered. Relations between local components of the plastic distortion tensor in the zone of strain localization are analyzed.
Indian Academy of Sciences (India)
Suman Guha; Sandeep Sangal; Sumit Basu
2015-06-01
In this paper we review developments in higher order strain gradient theories. Several variants of these theories have been proposed in order to explain the effects of size on plastic properties that are manifest in several experiments with micron sized metallic structures. It is generally appreciated that the size effect arises from the storage of geometrically necessary dislocations (GNDs) over and above the statistically stored dislocations (SSDs) required for homogeneous deformations. We review developments that show that the GNDs result from the non-homogeneous nature of the deformation field. Though the connection between GNDs and strain gradients are established in the framework of single crystal plasticity, generalisations to polycrystal plasticity has been made. Strain gradient plasticity inherently involves an intrinsic length scale. In our review, we show, through a few illustrative problems, that conventional plasticity solutions can always be reduced to a scale independent form. The same problems are solved with a simple higher order strain gradient formulation to capture the experimentally observed size effects. However, higher order theories need to be thermodynamically consistent. It has recently been shown that only a few of the existing theories pass this test. We review a few that do. Higher order theories require higher order boundary conditions that enable us to model effects of dislocation storage at impermeable boundaries. But these additional boundary conditions also lead to unique conceptual issues that are not encountered in conventional theories. We review attempts at resolving these issues pertaining to higher order boundary conditions. Finally, we review the future of such theories, their relevance and experimental validation.
SOME MISUNDERSTANDINGS ON ROTATION OF CRYSTALS AND REASONABLE PLASTIC STRAIN RATE
Institute of Scientific and Technical Information of China (English)
赵祖武
2001-01-01
It is pointed out that crystals are discrete but not continuous materials. Hence the rotation R in decomposition F = RU and spin W in F F-1 are not correct. Errors will arise in plastic deformation rate if it is directly expressed with amounts of velocity of slips in glide systems such as γv n . The geometrical figure of crystal lattices does not change after slips and based on this idea a simple way in mechanics of continuous media to get the plastic deformations rate induced by slips is proposed. Constitutive equations are recommended.
Crystallization and X-ray diffraction of crystals formed in water-plasticized amorphous lactose.
Jouppila, K; Kansikas, J; Roos, Y H
1998-01-01
Effects of storage time and relative humidity on crystallization and crystal forms produced from amorphous lactose were investigated. Crystallization was observed from time-dependent loss of sorbed water and increasing intensities of peaks in X-ray diffraction patterns. The rate of crystallization increased with increasing storage relative humidity. Lactose crystallized mainly as alpha-lactose monohydrate and anhydrous crystals with alpha- and beta-lactose in a molar ratio of 5:3. The results suggested that the crystal form was defined by the early nucleation process. The crystallization data are important in modeling of crystallization phenomena and prediction of stability of lactose-containing food and pharmaceutical materials.
Chen, Yi-Fan; Tate, Mark W; Gruner, Sol M
2009-06-01
Many steps in the X-ray crystallographic solution of protein structures have been automated. However, the harvesting and cryocooling of crystals still rely primarily on manual handling, frequently with consequent mechanical damage. An attractive alternative is to grow crystals directly inside robust plastic capillaries that may be cryocooled and mounted on the beamline goniometer. In this case, it is still desirable to devise a way to cryoprotect the crystals, which is difficult owing to the poor thermal conductivity of thick plastic capillary walls and the large thermal mass of the capillary and internal mother liquor. A method is described to circumvent these difficulties. It is shown that high-pressure cryocooling substantially reduced the minimal concentrations of cryoprotectants required to cryocool water inside capillaries without formation of ice crystals. The minimal concentrations of PEG 200, PEG 400 and glycerol necessary for complete vitrification under pressure cryocooling were determined.
Ab-Initio Theory of Charge Transport in Organic Crystals
Hannewald, K.; Bobbert, P. A.
2005-06-01
A theory of charge transport in organic crystals is presented. Using a Holstein-Peierls model, an explicit expression for the charge-carrier mobilities as a function of temperature is obtained. Calculating all material parameters from ab initio calculations, the theory is applied to oligo-acene crystals and a brief comparison to experiment is given.
On the localization of plastic strain under compression of LiF crystals
Barannikova, S. A.; Nadezhkin, M. V.; Zuev, L. B.
2010-07-01
The plastic flow localization patterns for alkali halide LiF crystals under compression have been investigated. The main spatiotemporal regularities of the strain localization at different stages of deformation hardening in the single crystals have been established. The relation has been traced between the orientation of localized strain zones and the crystallography of slip systems of the test specimens studied simultaneously by the double-exposure speckle photography and photoelasticity methods.
A Theory of Rate Coding Control by Intrinsic Plasticity Effects
Naudé, J.; Paz, J. T.; Berry, H.; Delord, B.
2012-01-01
Intrinsic plasticity (IP) is a ubiquitous activity-dependent process regulating neuronal excitability and a cellular correlate of behavioral learning and neuronal homeostasis. Because IP is induced rapidly and maintained long-term, it likely represents a major determinant of adaptive collective neuronal dynamics. However, assessing the exact impact of IP has remained elusive. Indeed, it is extremely difficult disentangling the complex non-linear interaction between IP effects, by which conductance changes alter neuronal activity, and IP rules, whereby activity modifies conductance via signaling pathways. Moreover, the two major IP effects on firing rate, threshold and gain modulation, remain unknown in their very mechanisms. Here, using extensive simulations and sensitivity analysis of Hodgkin-Huxley models, we show that threshold and gain modulation are accounted for by maximal conductance plasticity of conductance that situate in two separate domains of the parameter space corresponding to sub- and supra-threshold conductance (i.e. activating below or above the spike onset threshold potential). Analyzing equivalent integrate-and-fire models, we provide formal expressions of sensitivities relating to conductance parameters, unraveling unprecedented mechanisms governing IP effects. Our results generalize to the IP of other conductance parameters and allow strong inference for calcium-gated conductance, yielding a general picture that accounts for a large repertoire of experimental observations. The expressions we provide can be combined with IP rules in rate or spiking models, offering a general framework to systematically assess the computational consequences of IP of pharmacologically identified conductance with both fine grain description and mathematical tractability. We provide an example of such IP loop model addressing the important issue of the homeostatic regulation of spontaneous discharge. Because we do not formulate any assumptions on modification rules
A field theory of distortion incompatibility for coupled fracture and plasticity
Fressengeas, Claude; Taupin, Vincent
2014-08-01
The displacement discontinuity arising between the crack surfaces is assigned to smooth areal/tensorial densities of crystal defects referred to as disconnections, through the incompatibility of the continuous distortion tensor. In a dual way, the disconnections are defined as line defects terminating surfaces where the displacement encounters a discontinuity. A conservation argument for their strength (the crack opening displacement) provides a natural framework for their dynamics in the form of a transport law for the disconnection densities. Similar methodology is applied to the discontinuity of the plastic displacement arising from the presence of dislocations in the body, which results in the concurrent involvement of the dislocation density tensor in the analysis. The present model can therefore be viewed as an extension of the mechanics of dislocation fields to the case where continuity of the body is disrupted by cracks. From the continuity of the elastic distortion tensor, it is expected that the stress field remains bounded everywhere in the body, including at the crack tip. Thermodynamic arguments provide the driving forces for disconnection and dislocation motion, and guidance for the formulation of constitutive relationships insuring non-negative dissipation. The conventional Peach-Koehler force on dislocations is retrieved in the analysis, and a Peach-Koehler-type force on disconnections is defined. A threshold in the disconnection driving force vs. disconnection velocity constitutive relationship provides for a Griffith-type fracture criterion. Application of the theory to the slit-crack (Griffith-Inglis crack) in elastic and elasto-plastic solids through finite element modeling shows that it allows recovering earlier results on the stress field around cracks, and that crack propagation can be consistently described by the transport scheme. Shielding/anti-shielding of cracks by dislocations is considered to illustrate the static/dynamic interactions
Crystal plasticity modeling of through-thickness texture heterogeneity in heavily rolled aluminum
DEFF Research Database (Denmark)
Delannay, Laurent; Mishin, Oleg V.
2013-01-01
The textures measured at different depths inside a cold rolled aluminium sheet are compared to results obtained by crystal plasticity predictions. Different assumptions about the micro-to-macro scale transitions are considered. The input texture reveals a through-thickness gradient that originate...
Cathodoluminescence study of e-irradiated and plastically deformed ZnO crystals
Energy Technology Data Exchange (ETDEWEB)
Avella, M.; Hortelano, V.; Martinez, O.; Jimenez, J. [GdS Optronlab., Univ. de Valladolid, Paseo de Belen 1, 47011 Valladolid (Spain); Mass, J. [Grupo de Fisica Aplicada, Universidad del Norte, km 5, Via Pto. Colombia, Barranquilla (Colombia); Wang, B. [Solid State Scientific Corp., 27-2 Wright Rd., Hollis, NH 03049 (United States); Drevinsky, P.; Bliss, D. [Air Force Research Laboratory, Sensors Directorate, Hanscom AFB, MA 01731 (United States)
2012-07-15
Intrinsic defects are generated by e-irrradiation, and plastic deformation in ZnO crystals. Spectrally resolved cathodoluminescence (CL) experiments permit the analysis of the optical signature of those defects. We present herein a CL analysis of ZnO crystals irradiated with high energy electrons, and plastically deformed by Vickers indentation. Spectral changes around 3.3 eV and in the deep level emission are observed in the irradiated samples. These changes are compared to those observed around the extended defects introduced by Vickers indentation, which present a similar signature to the e-irradiated samples, suggesting relation between the defects generated by plastic deformation and e-irradiation. Zn vacancies seem to be the dominant defects generated in both processes (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Crystal plasticity finite element modelling of the extrusion texture of a magnesium alloy
Shao, Yichuan; Tang, Tao; Li, Dayong; Tang, Weiqin; Peng, Yinghong
2015-07-01
In this paper, a crystal plasticity finite-element model (CPFEM) is developed to simulate the hot extrusion texture of the magnesium alloy AZ31. The crystal plasticity model is implemented in ABAQUS™ via user interface VUMAT subroutine. The elasto-plastic self-consistent (EPSC) model is used as the basic polycrystal framework to simulate the slip and twinning during the extrusion. Furthermore, this framework is extended to account for the effects of the dynamically recrystallized (DRX) grains on the extrusion textures. Good agreement is found between the experimentally measured and simulated textures. The simulation results show that the presence of a secondary texture component around || extrusion direction (ED) can be attributed to the lattice rotation around the c-axis during the formation of the DRX grains. In addition, the shear strain imposed on the extruded material affects the resulting texture by enhancing the basal slip mode as the material passes through the extrusion opening.
Avalanches, plasticity, and ordering in colloidal crystals under compression.
McDermott, D; Reichhardt, C J Olson; Reichhardt, C
2016-06-01
Using numerical simulations we examine colloids with a long-range Coulomb interaction confined in a two-dimensional trough potential undergoing dynamical compression. As the depth of the confining well is increased, the colloids move via elastic distortions interspersed with intermittent bursts or avalanches of plastic motion. In these avalanches, the colloids rearrange to minimize their colloid-colloid repulsive interaction energy by adopting an average lattice constant that is isotropic despite the anisotropic nature of the compression. The avalanches take the form of shear banding events that decrease or increase the structural order of the system. At larger compression, the avalanches are associated with a reduction of the number of rows of colloids that fit within the confining potential, and between avalanches the colloids can exhibit partially crystalline or anisotropic ordering. The colloid velocity distributions during the avalanches have a non-Gaussian form with power-law tails and exponents that are consistent with those found for the velocity distributions of gliding dislocations. We observe similar behavior when we subsequently decompress the system, and find a partially hysteretic response reflecting the irreversibility of the plastic events.
Even, J; Carignano, M; Katan, C
2016-03-28
The complexity of hybrid organic perovskites calls for an innovative theoretical view that combines usually disconnected concepts in order to achieve a comprehensive picture: (i) the intended applications of this class of materials are currently in the realm of conventional semiconductors, which reveal the key desired properties for the design of efficient devices. (ii) The reorientational dynamics of the organic component resembles that observed in plastic crystals, therefore requiring a stochastic treatment that can be done in terms of pseudospins and rotator functions. (iii) The overall structural similarity with all inorganic perovskites suggests the use of the high temperature pseudo cubic phase as the reference platform on which further refinements can be built. In this paper we combine the existing knowledge on these three fields to define a general scenario based on which we can continue the quest towards a fundamental understanding of hybrid organic perovskites. With the introduction of group theory as the main tool to rationalize the different ideas and with the help of molecular dynamics simulations, several experimentally observed properties are naturally explained with possible suggestions for future work.
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
With the consideration of slip deformation mechanism and various slip systems of body centered cubic (BCC) metals,Taylor-type and finite element polycrystai models were embedded into the commercial finite element code ABAQUS to realize crystal plasticity finte element modeling,based on the rate dependent crystal constitutive equations.Initial orientations measured by electron backscatter diffraction (EBSD) were directly input into the crystal plasticity finite element model to simulate the development of rolling texture of interstitial-flee steel (IF steel) at various reductions.The modeled results show a good agreement with the experimental results.With increasing reduction,the predicted and experimental rolling textures tend to sharper,and the results simulated by the Taylor-type model are stronger than those simulated by finite element model.Conclusions are obtained that rolling textures calculated with 48 {110}+{ 112}+{123} slip systems are more approximate to EBSD results.
Barannikova, S. A.; Nadezhkin, M. V.; Zuev, L. B.
2011-08-01
Plastic strain localization patterns in compression-strained alkali halide (NaCl, KCl, and LiF) crystals have been studied using a double-exposure speckle photography technique. The main parameters of strain localization autowaves at the linear stages of deformation hardening in alkali halide crystals have been determined. A quantitative relationship between the macroscopic parameters of plastic flow localization and microscopic parameters of strained alkali halide crystals has been established.
Crystal Plasticity Analysis on Compressive Loading of Magnesium with Suppression of Twinning
Mayama, Tsuyoshi; Ohashi, Tetsuya; Higashida, Kenji; Kawamura, Yoshihito
The compressive loading behavior of single crystals and bicrystals of magnesium without consideration of deformation twinning has been investigated by crystal plasticity finite element analysis with the aim of fundamental understanding of kink band formation in magnesium alloys with long period stacking ordered structure (LPSO) phase. The basal plane of the single crystal model is set to be parallel to the compressive direction. The result of the compressive loading analysis of single crystals indicates the significant influence of suppression of twinning on the activation of nonbasal slip systems and stress-strain behavior. The compressive analysis of symmetric bicrystal is also performed to clarify the influence of the angle between basal plane and the loading axis. The influence of the introduction of grain boundary and the slight change of crystal orientation is discussed in terms of activated deformation modes.
Flegr, Jaroslav
2010-01-13
Darwin's evolutionary theory could easily explain the evolution of adaptive traits (organs and behavioral patterns) in asexual but not in sexual organisms. Two models, the selfish gene theory and frozen plasticity theory were suggested to explain evolution of adaptive traits in sexual organisms in past 30 years. The frozen plasticity theory suggests that sexual species can evolve new adaptations only when their members are genetically uniform, i.e. only after a portion of the population of the original species had split off, balanced on the edge of extinction for several generations, and then undergone rapid expansion. After a short period of time, estimated on the basis of paleontological data to correspond to 1-2% of the duration of the species, polymorphism accumulates in the gene pool due to frequency-dependent selection; and thus, in each generation, new mutations occur in the presence of different alleles and therefore change their selection coefficients from generation to generation. The species ceases to behave in an evolutionarily plastic manner and becomes evolutionarily elastic on a microevolutionary time-scale and evolutionarily frozen on a macroevolutionary time-scale. It then exists in this state until such changes accumulate in the environment that the species becomes extinct. Frozen plasticity theory, which includes the Darwinian model of evolution as a special case--the evolution of species in a plastic state, not only offers plenty of new predictions to be tested, but also provides explanations for a much broader spectrum of known biological phenomena than classic evolutionary theories. This article was reviewed by Rob Knight, Fyodor Kondrashov and Massimo Di Giulio (nominated by David H. Ardell).
Directory of Open Access Journals (Sweden)
Flegr Jaroslav
2010-01-01
Full Text Available Abstract Background Darwin's evolutionary theory could easily explain the evolution of adaptive traits (organs and behavioral patterns in asexual but not in sexual organisms. Two models, the selfish gene theory and frozen plasticity theory were suggested to explain evolution of adaptive traits in sexual organisms in past 30 years. Results The frozen plasticity theory suggests that sexual species can evolve new adaptations only when their members are genetically uniform, i.e. only after a portion of the population of the original species had split off, balanced on the edge of extinction for several generations, and then undergone rapid expansion. After a short period of time, estimated on the basis of paleontological data to correspond to 1-2% of the duration of the species, polymorphism accumulates in the gene pool due to frequency-dependent selection; and thus, in each generation, new mutations occur in the presence of different alleles and therefore change their selection coefficients from generation to generation. The species ceases to behave in an evolutionarily plastic manner and becomes evolutionarily elastic on a microevolutionary time-scale and evolutionarily frozen on a macroevolutionary time-scale. It then exists in this state until such changes accumulate in the environment that the species becomes extinct. Conclusion Frozen plasticity theory, which includes the Darwinian model of evolution as a special case - the evolution of species in a plastic state, not only offers plenty of new predictions to be tested, but also provides explanations for a much broader spectrum of known biological phenomena than classic evolutionary theories. Reviewers This article was reviewed by Rob Knight, Fyodor Kondrashov and Massimo Di Giulio (nominated by David H. Ardell.
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.
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.
Principles of hyperplasticity an approach to plasticity theory based on thermodynamic principles
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.
Mathematical theory of elastic and elasto-plastic bodies an introduction
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.
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...
Fujikake, Hideo; Murashige, Takeshi; Sato, Hiroto; Iino, Yoshiki; Kawakita, Masahiro; Kikuchi, Hiroshi
2002-09-01
We describe several fundamental display properties of a flexible ferroelectric liquid crystal device containing polymer fibers between thin plastic substrates. The composite film of liquid crystal and polymer was created from a solution of liquid crystal and monomer materials between the plastic substrates under ultraviolet light irradiation. The dynamic electrooptic response to analog voltage pulses was examined with an incidence of laser beam light, and its light modulation property exhibited good linearity in continuous gray-scale capability. The excellent spatial uniformity of liquid crystal alignment formed between the flexible substrates resulted in high-contrast light modulation, although slight spontaneous bending of liquid crystal alignment in the device plane was recognized. When the laser light beam was obliquely incident on the flexible display device, the measured transmittance revealed that the device has a wide viewing angle of more than 100 deg without contrast reversal. This is considered to be caused by the molecular switching in the device plane and the thin electrooptic layer in the display device.
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.
Validation of a crystal plasticity model using high energy diffraction microscopy
Beaudoin, A. J.; Obstalecki, M.; Storer, R.; Tayon, W.; Mach, J.; Kenesei, P.; Lienert, U.
2012-03-01
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.
Validation of a Crystal Plasticity Model Using High Energy Diffraction Microscopy
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.
Kazkaz, Kareem; Pedretti, Marisa
2011-01-01
We present a method for detecting neutrons using scintillating lithium gadolinium borate crystal shards in a plastic matrix while maintaining high gamma rejection. We have procured two cylindrical detectors, 5"\\times5", containing 1% crystal by mass. Crystal shards have a typical dimension of 1 mm. One detector was made with scintillating plastic, and one with nonscintillating plastic. Pulse shape analysis was used to reject gamma ray backgrounds. The scintillating detector was measured to have an intrinsic fast fission neutron efficiency of 0.4% and a gamma sensitivity of less than 2.3 \\times 10-9, while the nonscintillating detector had a neutron efficiency of 0.7% and gamma sensitivity of (4.75\\pm3.94)\\times10-9. We determine that increasing the neutron detection efficiency by a factor of 2 will make the detector competitive with moderated 3He tubes, and we discuss several simple and straightforward methods for obtaining or surpassing such an improvement. We end with a discussion of possible applications, ...
Kodal, Mehmet; Şirin, Hümeyra; Özkoç, Güralp
2016-03-01
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.
A Plastic-Crystal Electrolyte Interphase for All-Solid-State Sodium Batteries.
Gao, Hongcai; Xue, Leigang; Xin, Sen; Park, Kyusung; Goodenough, John B
2017-05-08
The development of all-solid-state rechargeable batteries is plagued by a large interfacial resistance between a solid cathode and a solid electrolyte that increases with each charge-discharge cycle. The introduction of a plastic-crystal electrolyte interphase between a solid electrolyte and solid cathode particles reduces the interfacial resistance, increases the cycle life, and allows a high rate performance. Comparison of solid-state sodium cells with 1) solid electrolyte Na3 Zr2 (Si2 PO4 ) particles versus 2) plastic-crystal electrolyte in the cathode composites shows that the former suffers from a huge irreversible capacity loss on cycling whereas the latter exhibits a dramatically improved electrochemical performance with retention of capacity for over 100 cycles and cycling at 5 C rate. The application of a plastic-crystal electrolyte interphase between a solid electrolyte and a solid cathode may be extended to other all-solid-state battery cells. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Toyoizumi, Taro; Miyamoto, Hiroyuki; Yazaki-Sugiyama, Yoko; Atapour, Nafiseh; Hensch, Takao K; Miller, Kenneth D
2013-10-02
What causes critical periods (CPs) to open? For the best-studied case, ocular dominance plasticity in primary visual cortex in response to monocular deprivation (MD), the maturation of inhibition is necessary and sufficient. How does inhibition open the CP? We present a theory: the transition from pre-CP to CP plasticity arises because inhibition preferentially suppresses responses to spontaneous relative to visually driven input activity, switching learning cues from internal to external sources. This differs from previous proposals in (1) arguing that the CP can open without changes in plasticity mechanisms when activity patterns become more sensitive to sensory experience through circuit development, and (2) explaining not simply a transition from no plasticity to plasticity, but a change in outcome of MD-induced plasticity from pre-CP to CP. More broadly, hierarchical organization of sensory-motor pathways may develop through a cascade of CPs induced as circuit maturation progresses from "lower" to "higher" cortical areas.
Generalizing J2 flow theory: Fundamental issues in strain gradient plasticity
Institute of Scientific and Technical Information of China (English)
John W. Hutchinson
2012-01-01
It has not been a simple matter to obtain a sound extension of the classical J2 flow theory of plasticity that incorporates a dependence on plastic strain gradients and that is capable of capturing size-dependent behaviour of metals at the micron scale.Two classes of basic extensions of classical J2 theory have been proposed:one with increments in higher order stresses related to increments of strain gradients and the other characterized by the higher order stresses themselves expressed in terms of increments of strain gradients. The theories proposed by Muhlhaus and Aifantis in 1991 and Fleck and Hutchinson in 2001 are in the first class,and,as formulated,these do not always satisfy thermodynamic requirements on plastic dissipation.On the other hand,theories of the second class proposed by Gudmundson in 2004 and Gurtin and Anand in 2009 have the physical deficiency that the higher order stress quantities can change discontinuously for bodies subject to arbitrarily small load changes.The present paper lays out this background to the quest for a sound phenomenological extension of the rateindependent J2 flow theory of plasticity to include a dependence on gradients of plastic strain.A modification of the Fleck-Hutchinson formulation that ensures its thermo dynamic integrity is presented and contrasted with a comparable formulation of the second class where in the higher order stresses are expressed in terms of the plastic strain rate.Both versions are constructed to reduce to the classical J2 flow theory of plasticity when the gradients can be neglected and to coincide with the simpler and more readily formulated J2 deformation theory of gradient plasticity for deformation histories characterized by proportional straining.
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 the......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...... on the susceptibility, the first and second moment frequencies and the line shape are calculated self-consistently....
Application of Compressive Sensing Theory for the Reconstruction of Signals in Plastic Scintillators
Raczyński, L; Bednarski, T; Białas, P; Czerwiński, E; Kapłon, Ł; Kochanowski, A; Korcyl, G; Kowal, J; Kozik, T; Krzemień, W; Molenda, M; Moskal, P; Niedźwiecki, Sz; Pałka, M; Pawlik, M; Rudy, Z; Salabura, P; Sharma, N G; Silarski, M; Słomski, A; Smyrski, J; Strzelecki, A; Wiślicki, W; Zieliński, M
2013-01-01
Compressive Sensing theory says that it is possible to reconstruct a measured signal if an enough sparse representation of this signal exists in comparison to the number of random measurements. This theory was applied to reconstruct signals from measurements of plastic scintillators. Sparse representation of obtained signals was found using SVD transform.
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
Stability and plasticizing and crystallization effects of vitamins in amorphous sugar systems.
Zhou, Yankun; Roos, Yrjö H
2012-02-01
Increased molecular mobility and structural changes resulting from water plasticization of glassy solids may lead to loss of the entrapped compounds from encapsulant systems. In the present study, the stability of water-soluble vitamins, vitamin B(1) (vB(1), thiamin hydrochloride) and vitamin C (vC, ascorbic acid), in freeze-dried lactose and trehalose at various water activities was studied. Water sorption of lactose-vB(1), lactose-vC, trehalose-vB(1), and trehalose-vC systems was determined gravimetrically. Glass transition and crystallization of anhydrous and plasticized sugar-vitamin systems were determined using thermal analysis. Critical water activity was calculated using water sorption and glass transition data. The retention of the vitamins was measured spectrophotometrically. The results showed that the amorphous structure protected the entrapped vitamins at low a(w). Crystallization of lactose accelerated vitamin degradation, whereas trehalose retained much higher amounts of the vitamins. Glass transition and critical water activity of solids and crystallization of component sugars should be considered in the stabilization of sensitive components.
A Study of Hardening Behavior Based on a Finite-Deformation Gradient Crystal-Plasticity Model
Pouriayevali, Habib
2016-01-01
A systematic study on the different roles of the governing components of a well-defined finite-deformation gradient crystal-plasticity model proposed by (Gurtin, 2008b) is carried out, in order to visualize the capability of the model in the prediction of a wide range of hardening behaviors as well as rate-dependent, scale-variation and Bauschinger-like responses in a single crystal. A function of accumulation rates of dislocations is employed and viewed as a measure of formation of short-range interactions which impede dislocation movements within a crystal. The model is first 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). Our simulation results reveal that the dissipative gradient-strengthening is also identified as a source of isotropic-hardening behavior, which represents the effect of cold work introduced by (Gurtin and Ohno, 2011). Moreover, plastic flows in predefined slip syste...
Valence electron theory of graphite spheroidizing in primary crystallization
Institute of Scientific and Technical Information of China (English)
刘志林; 孙振国; 李志林
1995-01-01
Bond-length-difference (BLD) analysis results show that austenrte and cementite containing Mg, Zr. S have very different valence electron structures from Fe -C austenite and cementite. We find that this difference is the tie of absorption hypothesis, surface tension hypothesis, undercooling hypothesis in graphite spheroidizing theory. By using "the model of valence electron theory of drag-like effect" in our previous paper in crystallization theory, the spheroidizing effect of Mg and Zr and the anti-spheroidizing effect of S can be explained with the valence electron structure data of phases. Therefore, electron theory of graphite spheroidizing can be advanced.
Institute of Scientific and Technical Information of China (English)
Donghong Zhang; Saiyi Li
2011-01-01
The development of texture during plastic deformation plays an important role in determining the stretch formability of magnesium alloy sheets. In this study, the orientation stability during equibiaxial tension of magnesium was analyzed based on three dimensional lattice rotations calculated by using a rate-dependent crystal plasticity model and assuming five different combinations of slip modes. The results show that no orientations can satisfy the stability criteria with both zero rotation velocity and convergent orientation flow in all dimensions. However, relatively stable orientations with zero rotation velocity and an overall convergence are found. They are featured by characteristic alignments of specific crystallographic directions in the macroscopic axis of contraction, depending on the slip modes involved in the deformation. It is also shown that the orientation stability varies significantly with the deviation of deformation mode from equibiaxial tension. The simulation results are briefly discussed in comparison with pre-existing experiments.
Crystal plasticity modeling of β phase deformation in Ti-6Al-4V
Moore, John A.; Barton, Nathan R.; Florando, Jeff; Mulay, Rupalee; Kumar, Mukul
2017-10-01
Ti-6Al-4V is an alloy of titanium that dominates titanium usage in applications ranging from mass-produced consumer goods to high-end aerospace parts. The material’s structure on a microscale is known to affect its mechanical properties but these effects are not fully understood. Specifically, this work will address the effects of low volume fraction intergranular β phase on Ti-6Al-4V’s mechanical response during the transition from elastic to plastic deformation. A crystal plasticity-based finite element model is used to fully resolve the deformation of the β phase for the first time. This high fidelity model captures mechanisms difficult to access via experiments or lower fidelity models. The results are used to assess lower fidelity modeling assumptions and identify phenomena that have ramifications for failure of the material.
Plastic vortex-creep in $YBa_{2}Cu_{3}O_{7-x}$ crystals
Abulafia, Y; Wolfus, Y; Prozorov, R; Burlachkov, L; Yeshurun, Y; Zeldov, D M E; Wühl, H; Geshkenbein, B V; Vinokur, V M
1996-01-01
Local magnetic relaxation measurements in YBa$_2$Cu$_3$O$_{7-x}$ crystals show evidence for plastic vortex-creep associated with the motion of dislocations in the vortex lattice. This creep mechanism governs the vortex dynamics in a wide range of temperatures and fields below the melting line and above the field corresponding to the peak in the ''fishtail'' magnetization. In this range the activation energy $U_{pl}$, which decreases with field, drops below the elastic (collective) creep activation energy, $U_{el}$, which increases with field. A crossover in flux dynamics from elastic to plastic creep is shown to be the origin of the fishtail in YBa$_2$Cu$_3$O$_{7-x}$.
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.
Energy Technology Data Exchange (ETDEWEB)
Patra, Anirban [Los Alamos National Laboratory; Wen, Wei [Los Alamos National Laboratory; Martinez Saez, Enrique [Los Alamos National Laboratory; Tome, Carlos [Los Alamos National Laboratory
2016-02-05
It is essential to understand the deformation behavior of these Fe-Cr-Al alloys, in order to be able to develop models for predicting their mechanical response under varied loading conditions. Interaction of dislocations with the radiation-induced defects governs the crystallographic deformation mechanisms. A crystal plasticity framework is employed to model these mechanisms in Fe-Cr-Al alloys. This work builds on a previously developed defect density-based crystal plasticity model for bcc metals and alloys, with necessary modifications made to account for the defect substructure observed in Fe-Cr-Al alloys. The model is implemented in a Visco-Plastic Self Consistent (VPSC) framework, to predict the mechanical behavior under quasi-static loading.
Simplified non-linear time-history analysis based on the Theory of Plasticity
DEFF Research Database (Denmark)
Costa, Joao Domingues
2005-01-01
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......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...
Simplified non-linear time-history analysis based on the Theory of Plasticity
DEFF Research Database (Denmark)
Costa, Joao Domingues
2005-01-01
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......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...
Crystal plasticity finite element analysis of deformation behaviour in SAC305 solder joint
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
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...... effect of higher-order boundary conditions on the overall deformation mode of the block is observed. The bent foil has free surfaces through which dislocations can go out of the material, and we observe a strong size-dependent mechanical response resulting from the surface condition assumed....
Development of a unified viscoplasticity constitutive model based on classical plasticity theory
Institute of Scientific and Technical Information of China (English)
GUAN Ping; LIU ChangChun; L(U) HeXiang
2009-01-01
The traditional unified viscoplasticity constitutive model can be only applied to metal materials. The study of the unified constitutive theory for metal materials has discovered the correlation between the classical plasticity theory and the unified viscoplasticity constitutive model, thus leading to the con-cepts of the classic plastic potential and yield surface in the unified constitutive model. Moreover, this research has given the continuous expression of the classical plastic multiplier and presented the corresponding constructive method, which extends its physical significance and lays down a good foundation for the application of the unified constitutive theory to the material analysis in more fields.This paper also introduces the unified constitutive model for metal materials and geo-materials. The numerical simulation indicates that the construction should be both reasonable and practical.
Development of a unified viscoplasticity constitutive model based on classical plasticity theory
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
The traditional unified viscoplasticity constitutive model can be only applied to metal materials.The study of the unified constitutive theory for metal materials has discovered the correlation between the classical plasticity theory and the unified viscoplasticity constitutive model,thus leading to the con-cepts of the classic plastic potential and yield surface in the unified constitutive model.Moreover,this research has given the continuous expression of the classical plastic multiplier and presented the corresponding constructive method,which extends its physical significance and lays down a good foundation for the application of the unified constitutive theory to the material analysis in more fields.This paper also introduces the unified constitutive model for metal materials and geo-materials.The numerical simulation indicates that the construction should be both reasonable and practical.
Yuan, Hao-Chih; Qin, Guoxuan; Celler, George K.; Ma, Zhenqiang
2009-07-01
This letter presents realization of bendable rf switches operating at microwave frequencies formed with single-crystal Si nanomembranes (SiNMs) on a plastic substrate. Selectively doped 200-nm-thick SiNM is lifted off from silicon-on-insulator and transferred to a polymer substrate to form lateral P-intrinsic-N (PIN) diodes with minimized parasitic resistances. A single-pole single-throw switch, consisting of two PIN diodes connected in a shunt-series configuration, demonstrated very low insertion loss and high isolation from dc up to 20 GHz. The level of performance indicates a promise of properly processed single-crystal semiconductor nanomembranes for high-frequency applications in a number of consumer and military systems.
Yuan, Hao-Chih; Shin, Jonghyun; Qin, Guoxuan; Sun, Lei; Bhattacharya, Pallab; Lagally, Max G.; Celler, George K.; Ma, Zhenqiang
2009-01-01
This letter presents studies of multiwavelength flexible photodetectors on a plastic substrate by use of printing transferred single-crystal germanium (Ge) membranes. Ge membranes of 250nm thickness with selectively ion-implantation doped regions were released from a germanium-on-insulator substrate and integrated with a 175-μm-thick polyethylene terephthalate substrate via a dry printing technique. Photodiodes configured in lateral p-i-n configuration using the flexible Ge membranes with an intrinsic region width of 10μm exhibit an external quantum efficiency that varies from 5% at 411nm to 42% at 633nm under -1V bias condition. These results demonstrate the potential of utilizing single-crystal Ge-membrane photodiodes for imaging applications and as solar cells on objects with arbitrary curvatures and shapes.
Infinite Bar-Joint Frameworks, Crystals and Operator Theory
Owen, J C
2010-01-01
A theory of flexibility and rigidity is developed for general infinite bar-joint frameworks (G,p). Determinations of nondeformability through vanishing flexibility are obtained as well as sufficient conditions for deformability. Forms of infinitesimal flexibility are defined in terms of the operator theory of the associated infinite rigidity matrix R(G,p). The matricial symbol function of an abstract crystal framework is introduced, being the matrix-valued function on the $d$-torus representing R(G,p) as a Hilbert space operator. The symbol function is related to infinitesimal flexibility, deformability and isostaticity. Various generic abstract crystal frameworks which are in Maxwellian equilibrium, such as certain 4-regular planar frameworks, are proven to be square-summably infinitesimally rigid as well as smoothly deformable in infinitely many ways. The symbol function of a three-dimensional crystal framework determines the infinitesimal wave flexes in models for the low energy vibrational modes (RUMs) in...
Energy Technology Data Exchange (ETDEWEB)
Ramos, Kyle J [Los Alamos National Laboratory; Hooks, David E [Los Alamos National Laboratory; Bahr, David F [WSU
2008-01-01
Investigation of deformation beginning with elasticity and continuing through the elastic-plastic transition to incipient cracking has been conducted for (210), (021), and (001) oriented single crystals of the explosive cyclotrimethylene trinitramine, commonly known as 'RDX' Instrumented indentation was performed with a conical tip over a range of loads. The resulting load-depth data exhibited distinct, reproducible, orientation dependent load excursions demonstrating elastic-plastic transitions. Indent impressions were imaged by scanning probe microscopy. Impressions on the (210) and (001) planes showed deformation pileup features associated with zone axes of slip planes. Clearly discernable slip traces were evident on the (210) plane. The (021) indentations produced significant material pile-up surrounding the impression, but did not contain discrete features associable with specific zone axes. All of the orientations exhibited cracking thresholds at very low loads. The reduced moduli were anisotropic and the hardness's were isotropic indicating limited plasticity. Maximum shear stresses estimated from a Hertzian model, at load excursions, were within a factor of 10 of published shear moduli indicating deformation initiated near the theoretical yield strength presumably by homogeneous nucleation of dislocations. The material strength parameters and apparent deformation pathways inferred from this work are compared to historical microhardness testing and interpretation of anisotropic hardness in which ambiguity of results can be attributed to the effects of cracking and simultaneous slip on multiple systems.
Nickel, Daniel V.; Bian, Hongtao; Zheng, Junrong; Mittleman, Daniel M.
2014-09-01
The terahertz complex permittivity of the molecular plastic crystal succinonitrile (SN) or 1,2 dicyanoethane (N≡C-CH2-CH2-C≡N), doped with the lithium salts LiBF4, LiPF6, LiTFSI, and LiClO4 to form solid-state plastic crystal electrolytes, is measured and compared using temperature-dependent terahertz time-domain spectroscopy (THz-TDS). In contrast to the trends at low frequency, SN's terahertz conductivity decreases slightly when doped with Li-salts. This indicates that at high frequencies the dielectric response is not dominated by ionic charge transport, but instead by relaxational processes which are hindered by the presence of the ionic dopants. Assuming a single Cole-Cole distribution of Debye-like processes dominates the measured spectra, the average relaxation times τ and Arrhenius activation energies E a are extracted for each electrolyte and are shown to increase significantly relative to undoped SN's τ and E a, indicating the relaxational processes are hindered by the presence of the ionic dopants.
Structural recovery in plastic crystals by time-resolved non-linear dielectric spectroscopy.
Riechers, Birte; Samwer, Konrad; Richert, Ranko
2015-04-21
The dielectric relaxation of several different plastic crystals has been examined at high amplitudes of the ac electric fields, with the aim of exploring possible differences with respect to supercooled liquids. In all cases, the steady state high field loss spectrum appears to be widened, compared with its low field limit counterpart, whereas peak position and peak amplitude remain almost unchanged. This field induced change in the loss profile is explained on the basis of two distinct effects: an increased relaxation time due to reduced configurational entropy at high fields which affects the low frequency part of the spectrum, and accelerated dynamics at frequencies above the loss peak position resulting from the added energy that the sample absorbs from the external electric field. From the time-resolved assessment of the field induced changes in fictive temperatures at relatively high frequencies, we find that this structural recovery is slaved to the average rather than mode specific structural relaxation time. In other words, the very fast relaxation modes in the plastic crystal cannot adjust their fictive temperatures faster than the slower modes, the equivalent of time aging-time superposition. As a result, an explanation for this single fictive temperature must be consistent with positional order, i.e., translational motion or local density fluctuations do not govern the persistence time of local time constants.
Theory of the intermediate stage of crystal growth with applications to insulin crystallization
Barlow, D. A.
2017-07-01
A theory for the intermediate stage of crystal growth, where two defining equations one for population continuity and another for mass-balance, is used to study the kinetics of the supersaturation decay, the homogeneous nucleation rate, the linear growth rate and the final distribution of crystal sizes for the crystallization of bovine and porcine insulin from solution. The cited experimental reports suggest that the crystal linear growth rate is directly proportional to the square of the insulin concentration in solution for bovine insulin and to the cube of concentration for porcine. In a previous work, it was shown that the above mentioned system could be solved for the case where the growth rate is directly proportional to the normalized supersaturation. Here a more general solution is presented valid for cases where the growth rate is directly proportional to the normalized supersaturation raised to the power of any positive integer. The resulting expressions for the time dependent normalized supersaturation and crystal size distribution are compared with experimental reports for insulin crystallization. An approximation for the maximum crystal size at the end of the intermediate stage is derived. The results suggest that the largest crystal size in the distribution at the end of the intermediate stage is maximized when nucleation is restricted to be only homogeneous. Further, the largest size in the final distribution depends only weakly upon the initial supersaturation.
Symmetry, Group Theory, and the Physical Properties of Crystals
Powell, Richard C.
The intent of this book is to demonstrate the importance of symmetry in determining the properties of solids and the power of using group theory and tensor algebra to elucidate these properties. It is not meant to be a comprehensive text on solid state physics, so many important aspects of condensed matter physics not related to symmetry are not covered here. The book begins by discussing the concepts of symmetry relevant to crystal structures. This is followed by a summary of the basics of group theory and how it is applied to quantum mechanics. Next is a discussion of the description of the macroscopic properties of crystals by tensors and how symmetry determines the form of these tensors. The basic concepts covered in these early chapters are then applied to a series of different examples. There is a discussion of the use of point symmetry in the crystal field theory treatment of point defects in solids. Next is a discussion of crystal symmetry in determining the optical properties of solids, followed by a chapter on the nonlinear optical properties of solids. Then the role of symmetry in treating lattice vibrations is described. The last chapter discusses the effects of translational symmetry on electronic energy bands in solids.
Plastic yielding and work hardening of single crystals in a soft device
Le, K. C.; Nguyen, Q. S.
2009-11-01
An analytical solution to the problem of an anti-plane constrained shear of single crystals placed in a soft device within the continuum dislocation theory is found. The dependence of the nucleation stress on the grain size exhibits a modest deviation from the Hall-Petch relation. It is shown that, as soon as the dissipation is taken into account, the hardening behavior becomes nearly identical to that of single crystals in a hard device. To cite this article: K.C. Le, Q.S. Nguyen, C. R. Mecanique 337 (2009).
Theory of polaron bandwidth narrowing in organic molecular crystals
Hannewald, K.; Stojanović, V. M.; Schellekens, J. M.; Bobbert, P. A.; Kresse, G.; Hafner, J.
2004-02-01
We present a theoretical description of polaron bandwidth narrowing in organic molecular crystals. Based on a solution of a Holstein-Peierls model for tightly bound electrons interacting with phonons, an explicit expression for the temperature dependence of the electronic bandwidths is found. This formula generalizes the result of Holstein polaron theory by treating local and nonlocal electron-phonon coupling on equal footing. The usefulness of the method is demonstrated by model studies for oligo-acene crystals from which microscopic insight into the relevance of the different coupling mechanisms is obtained.
Enhanced diffusion of Uranium and Thorium linked to crystal plasticity in zircon
Directory of Open Access Journals (Sweden)
Reddy Steven M
2006-12-01
Full Text Available Abstract The effects of crystal-plasticity on the U-Th-Pb system in zircon is studied by quantitative microstructural and microchemical analysis of a large zircon grain collected from pyroxenite of the Lewisian Complex, Scotland. Electron backscatter diffraction (EBSD mapping reveals a c.18° variation in crystallographic orientation that comprises both a gradual change in orientation and a series of discrete low-angle (207Pb/206Pb ages for individual analyses show no significant variation across the grain, and define a concordant, combined mean age of 2451 ± 14 Ma. This indicates that the grain was deformed shortly after initial crystallization, most probably during retrograde Inverian metamorphism at amphibolite facies conditions. The elevated Th over U and consistent 207Pb/206Pb ages indicates that deformation most likely occurred in the presence of a late-stage magmatic fluid that drove an increase in the Th/U during deformation. The relative enrichment of Th over U implies that Th/U ratio may not always be a robust indicator of crystallization environment. This study provides the first evidence of deformation-related modification of the U-Th system in zircon and has fundamental implications for the application and interpretation of zircon trace element data.
Aoyagi, Y.
2017-05-01
In this study, a crystal plasticity model expressing the behavior of the dislocation source and the mobile dislocations is proposed by considering a thermal activation process of dislocations. In order to predict the variation of critical resolved shear stress due to grain boundaries, mobile dislocations, or dislocation sources, information on these crystal defects is introduced into a hardening law of crystal plasticity. The crystal orientation and shape of ultrafine-grained (UFG) aluminum produced by accumulative roll bonding processes are measured by electron backscatter diffraction (EBSD). Mechanical properties of the UFG aluminum are estimated using tensile test and indentation test. Results obtained by EBSD are introduced into a computational model. Finite element simulation for polycrystal of aluminum investigates the effect of microstructure on mechanical properties of UFG aluminum.
Communication: Theory of melt-memory in polymer crystallization
Muthukumar, M.
2016-07-01
Details of crystallization processes of a polymer at the crystallization temperature Tc from its melt kept initially at the melt temperature Tm depend profoundly on the nature of the initial melt state and often are accompanied by memory effects. This phenomenon is in contrast to small molecular systems where the supercooling (Tm0-Tc), with Tm0 being the equilibrium melting temperature, and not (Tm - Tc), determines the nature of crystallization. In addressing this five-decade old puzzle of melt-memory in polymer crystallization, we present a theory to describe melt-memory effects, by invoking an intermediate inhomogeneous melt state in the pathway between the melt and crystalline states. Using newly introduced dissolution temperature T10 for the inhomogeneous melt state and the transition temperature Tt0 for the transition between the inhomogeneous melt and crystalline states, analytical formulas are derived for the nucleation rate as a function of the melt temperature. The theory is general to address different kinds of melt-memory effects depending on whether Tm is higher or lower than Tm0. The derived results are in qualitative agreement with known experimental data, while making predictions for further experiments on melt-memory.
Crystal plasticity extend FEM implementation of thermal-tensile aluminum alloy
Directory of Open Access Journals (Sweden)
Liu Yang
2016-01-01
Full Text Available Multi-level approach has been used to simulate the thermal deformation of aluminium alloy at different temperature and strain rate. The crystal plasticity model is extended in the finite element method and the thermal behaviour is integrated in the constitutive equations. Moreover, the damage evolution is also reflected in the simulation using continuum damage mechanics model. Thus, the void evolution and thermal effect could both be shown in the simulation. A new shear strain rate model is constructed with the thermal activated mechanism to describe the rate dependent behaviours during tensile test. The thermal parameters are determined in a fitting test of representative volume element to compare with the experimental data. The results prove that the mechanical tensile behaviour of 5052 aluminium alloy could be well described at different temperatures. The damage evolution process is expressed by the stress concentration and strain concentration in the finite element simulation, which are also confirmed by the experiments.
Simulation of ultra-thin sheet metal forming using phenomenological and crystal plasticity models
Adzima, F.; Manach, PY; Balan, T.; Tabourot, L.; Toutain, S.; Diot, JL
2016-08-01
Micro-forming of ultra-thin sheet metals raises numerous challenges. In this investigation, the predictions of state-of-the-art crystal plasticity (CP) and phenomenological models are compared in the framework of industrial bending-dominated forming processes. Sheet copper alloys 0.1mm-thick are considered, with more than 20 grains through the thickness. Consequently, both model approaches are valid on theoretical ground. The phenomenological models’ performance was conditioned by the experimental database used for parameter identification. The CP approach was more robust with respect to parameter identification, while allowing for a less flexible description of kinematic hardening, at the cost of finer mesh and specific grain-meshing strategies. The conditions for accurate springback predictions with CP-based models are investigated, in an attempt to bring these models at the robustness level required for industrial application.
Dwell fatigue in two Ti alloys: An integrated crystal plasticity and discrete dislocation study
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.
The Optimum Sowing Time for Plastic-film Corn and the Application of Two Related Theories
Institute of Scientific and Technical Information of China (English)
WU Rui-xiang; WANG Xin-huan; LIU Rong-quan; LU Cui-ling; L(U) Yong-lai; LI Hua; ZHANG Li; LU Xiu-zhi; YU Shu-ping; WU Xiu-yan
2002-01-01
There are two main theories, the "temperature-raising" theory and the "precipitation-based regulation" theory, which guide the optimum sowing time of the plastic-film corn. The former was applied in the humid or semi-humid ecotope and on irrigated or half-shaded land in the arid and semi-arid ecotopes,while the latter was suitable for the dry-farming land in the semi-arid ecotope. The results of experiments and investigations for many years showed that the corn output was increased by 69.2% when the former theory was applied to guide the optimum sowing time for plastic-film corn in the semi-humid ecotope, and by 60.0%when the latter theory was applied in the semi-arid ecotope. In the semi-arid ecotope, however, the output was increased only by 15.7% when the former theory was applied, and even dropped by 14.4% when the latter theory was applied.
Crystal plasticity finite element modeling of discrete twin evolution in polycrystalline magnesium
Cheng, Jiahao; Ghosh, Somnath
2017-02-01
This paper develops an advanced, image-based crystal plasticity finite element (CPFE) model, for predicting explicit twin formation and associated heterogeneous deformation in single crystal and polycrystalline microstructures of hexagonal close-packed or hcp materials, such as magnesium. Twin formation is responsible for premature failure of many hcp materials. The physics of nucleation, propagation and growth of explicit twins are considered in the CPFE formulation. The twin nucleation model is based on dissociation of sessile dislocations into stable twin loops, while propagation is assumed by atoms shearing on twin planes and shuffling to reduce the thermal activation energy barrier. The explicit twin evolution model however has intrinsic issues of low computational efficiency. Very fine simulation time steps with enormous computation costs are required to simulate the fast propagating twin bands and associated strain localization. To improve the computational efficiency, a multi-time scale subcycling algorithm is developed. It decomposes the computational domain into sub-domains of localized twins requiring very fine time-steps and complementary domains of relatively low resolution. Each sub-domain updates the stress and the deformation-dependent variables in different rates, followed by a coupling at the end of every coarse time step to satisfy global equilibrium. A 6-fold increase in computing speed is obtained for a polycrystalline Mg microstructure simulation in this paper. CPFE simulations of high purity Mg microstructures are compared with experiments with very good agreement in stress-strain response as well as heterogeneous twin formation with strain localization.
Ma, Anxin; Hartmaier, Alexander
2016-12-01
A crystal plasticity (CP) modelling approach based on smooth-particle hydrodynamics (SPH) has been developed to study severe plastic deformation of crystalline materials. The method has been implemented and validated by comparing the stress distribution and stress evolution of several SPH and FEM simulations for an anisotropic elastic material. The findings show that the SPH method produces an efficient and numerically robust solution for solid-mechanics boundary value problems. Furthermore, the approach has been extended to incorporate a CP model and employed to simulate FCC polycrystals under the equal-channel angular pressing (ECAP) condition. It was found that the polycrystal contains four distinct regions with different deformation mechanisms. For the case that friction between deformable particles and boundary particles was neglected, more than one half of the grains suffered severe plastic deformation. The CP-SPH developed here thus is demonstrated to be a powerful tool to study grain refinement under severe plastic deformation.
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).
Energy Technology Data Exchange (ETDEWEB)
Liu, Jinliang [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Radiation Detection Research Center, Northwest Institute of Nuclear Technology, Xi’an, 710024 (China); Zhu, Zhichao [Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University, Shanghai 200092 (China); Chen, Liang; Ouyang, Xiaoping [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Radiation Detection Research Center, Northwest Institute of Nuclear Technology, Xi’an, 710024 (China); Liu, Bo, E-mail: lbo@tongji.edu.cn [Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University, Shanghai 200092 (China); Cheng, Chuanwei [Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University, Shanghai 200092 (China); Hu, Jing; He, Shiyi [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Radiation Detection Research Center, Northwest Institute of Nuclear Technology, Xi’an, 710024 (China); Wang, Zewei [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Radiation Detection Research Center, Northwest Institute of Nuclear Technology, Xi’an, 710024 (China); College of Materials Science and Engineering, Xiangtan University, Xiangtan 411105 (China); Gu, Mu; Chen, Hong [Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University, Shanghai 200092 (China)
2015-09-21
Plastic scintillators are extensively used in various radiation measurement systems. However the total internal reflection decreases the scintillation light output, leading to a low detection efficiency especially in these weak signal detection situations. In the present investigation, we have designed a light extraction scheme based on the photonic crystal formed with a monolayer periodic array of polystyrene nanospheres by a self-assembly method. The photonic crystal coated on the surface of plastic scintillator can significantly enhance the light extraction by 120% compared with the plain reference sample under X-ray excitation, which is achieved by the principle of the coupling of evanescent field near the scintillator-air interface with the photonic crystal.
Dynamic behavior of oscillatory plastic flow in a smectic liquid crystal
Herke, Richard A.; Clark, 1., Noel A.; Handschy, Mark A.
1997-09-01
Dynamic surface force measurements are used to study the response of a smectic-A liquid crystal under layer-normal stress. The smectic A is confined in a spherical wedge between crossed cylindrical surfaces having a minimum gap spacing of 0.5-4 μm. The force transmitted between the surfaces by the liquid crystal is measured vs surface spacing using a capacitance micrometer-based surface force apparatus. Above a threshold stress plastic flow results, consisting of individual layers being excluded or included. Each layer flow event has an intriguing dynamical structure, beginning with an enhanced drift rate, which can last for many minutes, accelerating to a rapid separation change of ~1 or 2 s duration wherein the bulk of the relaxation occurs, and tapering off to a background drift rate over a period of a 100 s or more. The single-layer nature of the observed jumps in liquid crystal thickness indicates that they are topological in origin, i.e., slippage events in the phase of the smectic-A order parameter that must necessarily involve edge or screw dislocations. A model based on the Glaberson-Clem-Oswald-Kléman helical instability in screw dislocations is the only one found to explain the data, the layering events arising from a cascade of these helical instabilities sweeping radially outward through the smectic-A sample. The slow precursor acceleration is due to the nucleation of a few helices in the thin central portion of the sample. As time goes on, the force relieved is transferred to the rest of the sample, pushing larger and larger amounts of the area into the unstable regime, and a type of chain reaction occurs whereby the bulk of a layer is removed. In the end only the material at the edge of the droplet, where the thickness is largest, is left to slowly continue to nucleate, producing a long-term tail.
Studies on Nematic Liquid Crystal Using Spin Wave Theory
Institute of Scientific and Technical Information of China (English)
LIUJian-Jun; LIUXiao-Jing; SHENMan; YANGGuo-Chen
2004-01-01
A spin wave theory is proposed to study nematic liquid crystals. Since the orientation of the molecular long axis and the angular momentum of the molecule rotating around its long axis have the same direction, operators can be introduced to research the nematic liquid crystal. By transforming the intermolecular interaction potential,the Hamiltonian of the system has the same form as that of the ferromagnetic substance. The relation of the order parameters to the reduced temperature can be obtained. It is in good agreement with the experimental results in the low temperature region. In the high temperature region close to the transition point, by using the Hamiltonian, the transition point can be obtained, which is near to the Maier-Saupe's result.
Theory of nanoparticles doped in ferroelectric liquid crystals
Lahiri, T.; Pal Majumder, T.; Ghosh, N. K.
2013-02-01
We developed a theory for the statistical mechanics of nanoparticles doped in ferroelectric liquid crystals (FLC). The presence of nanoparticles in FLC medium creates strong local fields that produce large alignment effects over the distribution of the nanosuspensions. Considering these local field effects, we presented a modified Landau free energy to calculate the electro-optic properties of the system. Then, we investigated the response of the nanoparticles doped FLC to an applied electric field. The variations in the polarization and the tilt angle show marked differences with the pure FLC medium. The rotational viscosity of the system is also calculated with its possible variation in temperature and applied field. Then, we conjectured on the possibility of shift in transition temperature, which is supposed to be induced by an electrostatic interaction between the nanoparticles and the liquid crystal molecules. Finally, strong experimental evidence is presented in favor of our results emerged from this theoretical model.
Sichani, Mehrdad M.; Spearot, Douglas E.
2016-07-01
The molecular dynamics simulation method is used to investigate the dependence of crystal orientation and shock wave strength on dislocation density evolution in single crystal Cu. Four different shock directions , , , and are selected to study the role of crystal orientation on dislocation generation immediately behind the shock front and plastic relaxation as the system reaches the hydrostatic state. Dislocation density evolution is analyzed for particle velocities between the Hugoniot elastic limit ( up H E L ) for each orientation up to a maximum of 1.5 km/s. Generally, dislocation density increases with increasing particle velocity for all shock orientations. Plastic relaxation for shock in the , , and directions is primarily due to a reduction in the Shockley partial dislocation density. In addition, plastic anisotropy between these orientations is less apparent at particle velocities above 1.1 km/s. In contrast, plastic relaxation is limited for shock in the orientation. This is partially due to the emergence of sessile stair-rod dislocations with Burgers vectors of 1/3 and 1/6. The nucleation of 1/6 dislocations at lower particle velocities is mainly due to the reaction between Shockley partial dislocations and twin boundaries. On the other hand, for the particle velocities above 1.1 km/s, the nucleation of 1/3 dislocations is predominantly due to reaction between Shockley partial dislocations at stacking fault intersections. Both mechanisms promote greater dislocation densities after relaxation for shock pressures above 34 GPa compared to the other three shock orientations.
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...
Theory of Self-pulsing in Photonic Crystal Fano Lasers
DEFF Research Database (Denmark)
Rasmussen, Thorsten Svend; Yu, Yi; Mørk, Jesper
2017-01-01
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......-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...
Theory of ion-chirality relation in ferroelectric liquid crystals
Lahiri, T.; Pal Majumder, T.
2012-04-01
The presence of impurity ions in ferroelectric liquid crystals (FLC) could produce a significant impact on the chirality of the medium with a possible modification in the polarization profile of the system. We theoretically observed these possibilities by considering an in-plane and bulk free energy density for the sample. Based on a suitable chirality transfer formalism, we explained the role of impurity ions in altering the chiral nature of a FLC medium. A continuous transition from modulated phases to uniform phases is also predicted within the framework of this theory. Then, we investigated the possible modification in the polarization profile driven by ionic impurities.
Theory of scattering of crystal electrons at magnons
Haag, Michael; Illg, Christian; Fähnle, Manfred
2013-06-01
Electron-magnon scatterings are very important for many effects in spintronics and therefore an ab initio treatment of these processes is highly desirable. Based on the spin-density functional electron theory, an operator for the electron-magnon scattering is constructed in a second-quantization formalism for crystal electron states which are represented by linear-muffin-tin-orbital basis functions. An outlook is given as to how this operator can be used to investigate the possible contribution of these scattering processes to the ultrafast demagnetization of films after exposure to a fs optical laser pulse.
Composite Fermion Theory for the High Field Wigner Crystal State
Narevich, Romanas; Murthy, Ganpathy; Fertig, Herbert
2001-03-01
The low filling fraction Quantum Hall Effect is reexamined using the hamiltonian composite fermion theory developed by Shankar and Murthy(R. Shankar and G. Murthy, Phys. Rev. Lett. 79), 4437 (1997). We address the experiment by Jiang et. al.(H. W. Jiang et. al., Phys. Rev. B 44), 8107 (1991) where the insulating phase surrounding the ν=1/5 quantum liquid was observed and its activation energies (gaps) measured. Previous studies either found gaps that were off by few orders of magnitude (Hartree-Fock calculations of the electronic Wigner crystal(D. Yoshioka and H. Fukuyama, J. Phys. Soc. Japan 47), 394 (1979)) or were unable to calculate them because of the computational complexity (Monte-Carlo studies of the correlated crystal(H. Yi and H. A. Fertig, Phys. Rev. B 58), 4019 (1998)). We use the Hartree-Fock approximation for the periodic density state of composite fermions and find gaps that have a correct order of magnitude and reproduce the experimental dependence on the filling factor. We also report the results of the shear modulus calculation relevant for the collective pinning of the crystal.
Thermal Transport in Crystals as a Kinetic Theory of Relaxons
Directory of Open Access Journals (Sweden)
Andrea Cepellotti
2016-10-01
Full Text Available Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still missing: Phonons, typically regarded as the relevant excitations for thermal transport, cannot be identified as the heat carriers when most scattering events conserve momentum and do not dissipate heat flux. This is the case for two-dimensional or layered materials at room temperature, or three-dimensional crystals at cryogenic temperatures. In this work, we show that the eigenvectors of the scattering matrix in the Boltzmann equation define collective phonon excitations, which are termed here “relaxons”. These excitations have well-defined relaxation times, directly related to heat-flux dissipation, and they provide an exact description of thermal transport as a kinetic theory of the relaxon gas. We show why Matthiessen’s rule is violated, and we construct a procedure for obtaining the mean free paths and relaxation times of the relaxons. These considerations are general and would also apply to other semiclassical transport models, such as the electronic Boltzmann equation. For heat transport, they remain relevant even in conventional crystals like silicon, but they are of the utmost importance in the case of two-dimensional materials, where they can revise, by several orders of magnitude, the relevant time and length scales for thermal transport in the hydrodynamic regime.
Thermal Transport in Crystals as a Kinetic Theory of Relaxons
Cepellotti, Andrea; Marzari, Nicola
2016-10-01
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still missing: Phonons, typically regarded as the relevant excitations for thermal transport, cannot be identified as the heat carriers when most scattering events conserve momentum and do not dissipate heat flux. This is the case for two-dimensional or layered materials at room temperature, or three-dimensional crystals at cryogenic temperatures. In this work, we show that the eigenvectors of the scattering matrix in the Boltzmann equation define collective phonon excitations, which are termed here "relaxons". These excitations have well-defined relaxation times, directly related to heat-flux dissipation, and they provide an exact description of thermal transport as a kinetic theory of the relaxon gas. We show why Matthiessen's rule is violated, and we construct a procedure for obtaining the mean free paths and relaxation times of the relaxons. These considerations are general and would also apply to other semiclassical transport models, such as the electronic Boltzmann equation. For heat transport, they remain relevant even in conventional crystals like silicon, but they are of the utmost importance in the case of two-dimensional materials, where they can revise, by several orders of magnitude, the relevant time and length scales for thermal transport in the hydrodynamic regime.
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.
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...
Matsumoto, S.
2016-09-01
The stress field is a key factor controlling earthquake occurrence and crustal evolution. In this study, we propose an approach for determining the stress field in a region using seismic moment tensors, based on the classical equation in plasticity theory. Seismic activity is a phenomenon that relaxes crustal stress and creates plastic strain in a medium because of faulting, which suggests that the medium could behave as a plastic body. Using the constitutive relation in plastic theory, the increment of the plastic strain tensor is proportional to the deviatoric stress tensor. Simple mathematical manipulation enables the development of an inversion method for estimating the stress field in a region. The method is tested on shallow earthquakes occurring on Kyushu Island, Japan.
Institute of Scientific and Technical Information of China (English)
Huang Xiujie; Zhang Jixun; Yang Ling; Yang Shikou; Wang Xingli
2016-01-01
The present paper aims to establish a versatile strength theory suitable for elasto-plastic analysis of underground tunnel surrounding rock. In order to analyze the effects of intermediate principal stress and the rock properties on its deformation and failure of rock mass, the generalized nonlinear unified strength theory and elasto-plastic mechanics are used to deduce analytic solution of the radius and stress of tunnel plastic zone and the periphery displacement of tunnel under uniform ground stress field. The results show that: intermediate principal stress coefficient b has significant effect on the plastic range, the magnitude of stress and surrounding rock pressure. Then, the results are compared with the unified strength criterion solution and Mohr–Coulomb criterion solution, and concluded that the generalized nonlinear unified strength criterion is more applicable to elasto-plastic analysis of underground tunnel surrounding rock.
Howlett, Patrick C; Ponzio, Florian; Fang, Jian; Lin, Tong; Jin, Liyu; Iranipour, Nahid; Efthimiadis, Jim
2013-09-07
All solid-state organic ionic plastic crystal-polymer nanofibre composite electrolytes are described for the first time. The new composite materials exhibit enhanced conductivity, excellent thermal, mechanical and electrochemical stability and allow the production of optically transparent, free-standing, flexible, thin film electrolytes (10's μms thick) for application in electrochemical devices. Stable cycling of a lithium cell incorporating the new composite electrolyte is demonstrated, including cycling at lower temperatures than previously possible with the pure material.
Mellbin, Y.; Hallberg, H.; Ristinmaa, M.
2016-10-01
A multiscale modeling framework, combining a graph-based vertex model of microstructure evolution with a GPU-parallelized crystal plasticity model, was recently proposed by the authors. Considering hot rolling of copper, the full capabilities of the model are demonstrated in the present work. The polycrystal plasticity model captures the plastic response and the texture evolution during materials processing while the vertex model provides central features of grain structure evolution through dynamic recrystallization, such as nucleation and growth of individual crystals. The multiscale model makes it possible to obtain information regarding grain size and texture development throughout the workpiece, capturing the effects of recrystallization and heterogeneous microstructure evolution. Recognizing that recrystallization is a highly temperature dependent phenomenon, simulations are performed at different process temperatures. The results show that the proposed modeling framework is capable of simultaneously capturing central aspects of material behavior at both the meso- and macrolevel. Detailed investigation of the evolution of texture, grain size distribution and plastic deformation during the different processing conditions are performed, using the proposed model. The results show a strong texture development, but almost no recrystallization, for the lower of the investigated temperatures, while at higher temperatures an increased recrystallization is shown to weaken the development of a typical rolling texture. The simulations also show the influence of the shear deformation close to the rolling surface on both texture development and recrystallization.
Zeng, Zhou; Gai, Linlin; Wang, Xian; Lin, Di; Wang, Sheng; Luo, Haosu; Wang, Dong
2017-03-01
We present a high performance flexible piezoelectric energy harvester constituted by a Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) single crystal/epoxy 2-2 composite flake, a polyethylene terephthalate (PET) substrate, and a PET cover, which is capable of harvesting energy from biomechanical movements. Electrical properties of the device under different epoxy volume fractions, load resistances, and strains are studied systematically. Both theoretical and experimental results show that the plastic-composite-plastic structure contributes to the flexibility of the device, and a high performance bulk PIN-PMN-PT single crystal (a thickness of 50 μm) results in its high electrical output. At a low excitation frequency of 4.2 Hz, the optimal flexible energy harvester (with ve = 21%) can generate a peak voltage of 12.9 V and a maximum power density of 0.28 mW/cm3 under a bending radius of 10.5 mm, and maintain its performance after 40 000 bending-unbending cycles. High flexibility and excellent electrical output at low operational frequency demonstrate the promise of the device in biomechanical motion energy harvesting for wireless and portable low-power electronics.
Computational material design for Q&P steels with plastic instability theory
Energy Technology Data Exchange (ETDEWEB)
Cheng, Guang; Choi, Kyoo Sil; Hu, Xiaohua; Sun, Xin
2017-07-17
In this paper, the deformation limits of Quenching and Partitioning (Q&P) steels are examined with the plastic instability theory. For this purpose, the constituent phase properties of various Q&P steels were first experimentally obtained, and used to estimate the overall tensile stress-strain curves based on the simple rule of mixture (ROM) with the iso-strain and iso-stress assumptions. Plastic instability theory was then applied to the obtained overall stress-strain curves in order to estimate the deformation limits of the Q&P steels. A parametric study was also performed to examine the effects of various material parameters on the deformation limits of Q&P steels. Computational material design was subsequently carried out based on the information obtained from the parametric study. The results show that the plastic instability theory with iso-stress-based stress-strain curve may be used to provide the lower bound estimate of the uniform elongation (UE) for the various Q&P steels considered. The results also indicate that higher austenite stability/volume fractions, less strength difference between the primary phases, higher hardening exponents of the constituent phases are generally beneficial for the performance improvement of Q&P steels, and that various material parameters may be concurrently adjusted in a cohesive way in order to improve the performance of Q&P steel. The information from this study may be used to devise new heat treatment parameters and alloying elements to produce Q&P steels with the improved performance.
Mochida, Tomoyuki; Funasako, Yusuke; Ishida, Mai; Saruta, Shingo; Kosone, Takashi; Kitazawa, Takafumi
2016-10-24
Sandwich compounds often exhibit various phase transitions, including those to plastic phases. To elucidate the general features of the phase transitions in metallocenium salts, the thermal properties and crystal structures of [Fe(C5 Me5 )2 ]X ([1]X), [Co(C5 Me5 )2 ]X ([2]X), and [Fe(C5 Me4 H)2 ]X ([3]X) have been investigated, where the counter anions (X) are Tf2 N (=(CF3 SO2 )2 N(-) ), OTf (=CF3 SO3(-) ), PF6 , and BF4 . The Tf2 N salts commonly undergo phase transitions from an ordered phase at low temperatures to an anion-disordered phase, followed by a plastic phase and finally melt at high temperatures. All these salts exhibit a phase transition to a plastic phase, and the transition temperature generally decreases with decreasing cation size and increasing anion size. The crystal structures of these salts comprise an alternating arrangement of cations and anions. About half of these salts exhibit phase transitions at low temperatures, which are mostly correlated with the order-disorder of the anion.
Extended $5d$ Seiberg-Witten Theory and Melting Crystal
Nakatsu, Toshio; Takasaki, Kanehisa
2008-01-01
We study an extension of the Seiberg-Witten theory of $5d$ $\\mathcal{N}=1$ supersymmetric Yang-Mills on $\\mathbb{R}^4 \\times S^1$. We investigate correlation functions among loop operators. These are the operators analogous to the Wilson loops encircling the fifth-dimensional circle and give rise to physical observables of topological-twisted $5d$ $\\mathcal{N}=1$ supersymmetric Yang-Mills in the $\\Omega$ background. The correlation functions are computed by using the localization technique. Generating function of the correlation functions of U(1) theory is expressed as a statistical sum over partitions and reproduces the partition function of the melting crystal model with external potentials. The generating function becomes a $\\tau$ function of 1-Toda hierarchy, where the coupling constants of the loop operators are interpreted as time variables of 1-Toda hierarchy. The thermodynamic limit of the partition function of this model is studied. We solve a Riemann-Hilbert problem that determines the limit shape o...
The effect of crystal-plastic deformation on Ti concentration in quartz
Nachlas, W. O.; Hirth, G.; Whitney, D. L.; Teyssier, C. P.
2013-12-01
Quartz is a dominant phase controlling crustal rheology and strain localization, and the sensitivity of its recrystallization mechanisms to variations in temperature, pressure, and fluid activity make evaluation of these parameters crucial to reconstructing the deformation history of quartz-bearing rocks in the lithosphere. The advent of Ti in quartz thermobarometry provides a technique with potentially powerful applications for understanding the conditions at which rocks deform plastically in the crust. However, it is unclear how ductile deformation, specifically dislocation creep, affects Ti substitution in quartz and whether the Ti concentration in quartz accurately records the conditions at which quartz recrystallized. This study addresses these questions through a series of high P-T rock deformation experiments on precisely synthesized Ti-doped quartz aggregates to investigate the influence of strain and dynamic recrystallization on the concentration of Ti in quartz. Laboratory rock deformation experiments provide an ideal opportunity to study Ti solubility in deformed quartz because they allow for recrystallization to occur in a controlled environment; deformation experiments are conducted under isothermal and isobaric conditions at constant strain rate for increasing intervals of time to isolate the effect of strain on Ti chemistry of quartz. This study employs a novel doping synthesis method to produce a quartz aggregate consisting of a large population of quartz crystals doped with a precise Ti concentration where each individual crystal has a uniform dopant distribution. Deformation of a homogeneous starting material enables simulation of a retrograde solubility path, in which a sample with an initially high, uniform concentration is modified during deformation at conditions where the solubility is substantially lower. This enables observations to be made of the mechanisms responsible for mobilizing Ti through diffusion and exsolution to adjust to the
Eyckens, P.; Mulder, J.; Gawad, J.; Vegter, H.; Roose, D.; Boogaard, van den A.H.; Van Bael, A.; Van Houtte, P.
2015-01-01
An essential aspect of materials modelling in the field of metal plasticity is hardening. The classical assumption of isotropic hardening in metal plasticity models is often too simplified to describe actual material behaviour. This paper focuses on the non-isotropic hardening termed differential ha
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
Plastic limit load of viscoplastic thick-walled cylinder and spherical shell subjected to internal pressure is investigated analytically using a strain gradient plastic-itv theory. As a result, the current solutions can capture the size effect at the micron scale. Numerical results show that the smaller the inner radius of the cylinder or spherical shell, the more significant the scale effects. Results also show that the size effect is more evident with increasing strain or strain-rate sensitivity index. The classical plastic-based solutions of the same problems are shown to be a special case of the present solution.
MAIN DIFFICULTIES OF THE MODERN METAL FUSION’ THEORY OF CRYSTALLIZATION. WAYS OF OVERCOMING
Directory of Open Access Journals (Sweden)
E. I. Marukovich
2016-01-01
Full Text Available The main difficulties of the modern theory of crystallization of metal fusion are imperfect ideas of a structure of fusions, processes of origin and growth of crystals and influence of nonmetallic particles and the dissolved gases. In order to overcome these difficulties it is necessary to assume: fusions consist of stable nanocrystals and atomic unstructured zones; the centers of crystallization of phases are formed of nanocrystals of these phases; the basic construction elements of crystals are not atoms, but nanocrystals; nonmetallic particles play a supporting role in the course of crystallization; the dissolved gases exert direct impact on formation of crystals and their morphology.
Energy Technology Data Exchange (ETDEWEB)
Lekbir, C., E-mail: choukri.lekbir@univ-lr.fr; Creus, J.; Sabot, R.; Feaugas, X.
2013-08-20
Hydrogen-induced embrittlement can be accountable for premature failure of structure in relation with physical and/or chemical processes occurring on material's surface or in the bulk of the material. Hydrogen Evolution Reaction (HER) corresponding to the early step of hydrogen ingress in the material is explored in present study in relation with plastic strain. HER on nickel (100) single crystal in sulphuric acid medium can be related by a Volmer–Heyrovsky mechanism. The corresponding elementary kinetic parameters as symmetry coefficients, activation enthalpies, and number of active sites have been identified via a thermokinetic model using experimental data. These parameters can be affected by defects associated with plastic strain. Irreversible plastic strain modifies the density and the distribution of storage dislocations affecting the surface roughness at atomic scale and generating additional active adsorption sites. Furthermore, surface emergence of mobile dislocations induces the formation of slip bands, which modify the surface roughness and the electronic state of the surface and increases the (111) surface density. The consequence of plastic strain on HER is explored and discussed in relation with both processes.
Abu Al-Rub, Rashid Kamel
Structural materials display a strong size-dependence when deformed non-uniformly into the inelastic range: smaller is stronger. This effect has important implications for an increasing number of applications in structural failure, electronics, functional coatings, composites, micro-electro-mechanical systems (MEMS), nanostructured materials, micro/nanometer fabrication technologies, etc. The mechanical behavior of these applications cannot be characterized by classical (local) continuum theories because they incorporate no, 'material length scales' and consequently predict no size effects. On the other hand, it is still not possible to perform quantum and atomistic simulations on realistic time and structures. It is therefore necessary to develop a scale-dependent continuum theory bridging the gap between the classical continuum theories and the atomistic simulations in order to be able to design the size-dependent structures of modern technology. Nonlocal rate-dependent and gradient-dependent theories of plasticity and damage are developed in this work for this purpose. We adopt a multi-scale, hierarchical thermodynamic consistent framework to construct the material constitutive relations for the scale-dependent plasticity/damage behavior. Material length scales are implicitly and explicitly introduced into the governing equations through material rate-dependency (viscosity) and coefficients of spatial higher-order gradients of one or more material state variables, respectively. The proposed framework is implemented into the commercially well-known finite element software ABAQUS. The finite element simulations of material instability problems converge to meaningful results upon further refinement of the finite element mesh, since the width of the fracture process zone (shear band) is determined by the intrinsic material length scale; while the classical continuum theories fail to address this problem. It is also shown that the proposed theory is successful for
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.
On the theory and simulation of confined liquid crystals
Andrienko, D
2001-01-01
cylindrical symmetry of the core is broken and two defects of strength +1/2 may be resolved. We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. We observe three defect structures for different particle sizes: a quadrupolar one with a ring defect surrounding the particle in the equatorial plane; a dipolar one with a satellite defect at the north or south pole; and a transitional, non-equatorial, ring defect. By studying density and order-parameter maps, we are able to examine behavior near the particle surface, and in the disclination core region, where the elastic theory is inapplicable. We present the results of molecular dynamics simulations of the topological defects that appear around an elongated colloidal particle. We also study the force and the torque on the particle suspended in the bulk of the nematic mesophase and modification of this torque when the particle is close to the cell substrate. In this thesis, we investigate several aspec...
Biaxial nematic liquid crystals theory, simulation and experiment
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
Differential hardening in IF steel - Experimental results and a crystal plasticity based model
Mulder, J.; Eyckens, P.; van den Boogaard, Antonius H.; Hora, P.
2015-01-01
Work hardening in metals is commonly described by isotropic hardening, especially for monotonically increasing proportional loading. The relation between different stress states in this case is determined by equivalent stress and strain definitions, based on equal plastic dissipation. However,
Relevance of visco-plastic theory in a multi-directional inhomogeneous granular flow
Cortet, P.-P.; Bonamy, D.; Daviaud, F.; Dauchot, O.; Dubrulle, B.; Renouf, M.
2009-10-01
We confront a recent visco-plastic description of dense granular flows (Jop P. et al., Nature, 441 (2006) 727) with multi-directional inhomogeneous steady flows observed in non-smooth contact dynamics simulations of 2D half-filled rotating drums. Special attention is paid to check separately the two underlying fundamental statements into which the considered theory can be recast, namely i) a single relation between the invariants of stress and strain rate tensors and ii) the alignment between these tensors. Interestingly, the first prediction is fairly well verified over more than four decades of small strain rate, from the surface rapid flow to the quasi-static creep phase, where it is usually believed to fail because of jamming. On the other hand, the alignment between stress and strain rate tensors is shown to fail over the whole flow, what yields an apparent violation of the visco-plastic rheology when applied without care. In the quasi-static phase, the particularly large misalignment is conjectured to be related to transient dilatancy effects.
Shock Waves Propagation in Scope of the Nonlocal Theory of Dynamical Plasticity
Khantuleva, Tatyana A.
2004-07-01
From the point of view of the modern statistical mechanics the problems on shock compression of solids require a reformulation in terms of highly nonequilibrium effects arising inside the wave front. The self-organization during the multiscale and multistage momentum and energy exchange are originated by the correlation function. The theory of dynamic plasticity has been developed by the author on the base of the self-consistent nonlocal hydrodynamic approach had been applied to the shock wave propagation in solids. Nonlocal balance equations describe both the reversible wave type transport at the initial stage and the diffusive (dissipative) one in the end. The involved inverse influence of the mesoeffects on the wave propagation makes the formulation of problems self-consistent and involves a concept of the cybernetic control close-loop.
George, Janine; Dronskowski, Richard
2017-02-16
Intermolecular bonds play a crucial role in the rational design of crystal structures, dubbed crystal engineering. The relatively new term tetrel bonds (TBs) describes a long-known type of such interactions presently in the focus of quantum chemical cluster calculations. Here, we energetically explore the strengths and cooperativity of these interactions in infinite chains, a possible arrangement of such tetrel bonds in extended crystals, by periodic density functional theory. In the chains, the TBs are amplified due to cooperativity by up to 60%. Moreover, we computationally take apart crystals stabilized by infinite tetrel-bonded chains and assess the importance of the TBs for the crystal stabilization. Tetrel bonds can amount to 70% of the overall interaction energy within some crystals, and they can also be energetically decisive for the taken crystal structure; their individual strengths also compete with the collective packing within the crystal structures.
Reciprocity theorem and perturbation theory for photonic crystal waveguides.
Michaelis, D; Peschel, U; Wächter, C; Bräuer, A
2003-12-01
Starting from Maxwell's equations we derive a reciprocity theorem for photonic crystal waveguides. A set of strongly coupled discrete equations results, which can be applied to the simulation of perturbed photonic crystal waveguides. As an example we analytically study the influence of the dispersion of a two level system on the band structure of a photonic crystal waveguide. In particular, the formation of polariton gaps is discussed.
Diehl, Martin; Wicke, Marcel; Shanthraj, Pratheek; Roters, Franz; Brueckner-Foit, Angelika; Raabe, Dierk
2017-03-01
Various mechanisms such as anisotropic plastic flow, damage nucleation, and crack propagation govern the overall mechanical response of structural materials. Understanding how these mechanisms interact, i.e. if they amplify mutually or compete with each other, is an essential prerequisite for the design of improved alloys. This study shows—by using the free and open source software DAMASK (the Düsseldorf Advanced Material Simulation Kit)—how the coupling of crystal plasticity and phase field fracture methods can increase the understanding of the complex interplay between crystallographic orientation and the geometry of a void. To this end, crack initiation and propagation around an experimentally obtained pore with complex shape is investigated and compared to the situation of a simplified spherical void. Three different crystallographic orientations of the aluminum matrix hosting the defects are considered. It is shown that crack initiation and propagation depend in a non-trivial way on crystallographic orientation and its associated plastic behavior as well as on the shape of the pore.
Synthesis and Crystallization Studies of Thermo-plastic Polyster/Titania Nanocomposites
Directory of Open Access Journals (Sweden)
Harshita Agrawal
2014-02-01
Full Text Available The present work reports the non-isothermal crystallization kinetics of PETTiO2 nanocomposites. The average particle size of TiO2 nanoparticles, prepared by chemical route, has been calculated 32 nm using Debay-Scherrer’s formula in XRD peaks. PET-TiO2 nanocomposites have been synthesized using solution casting method. The investigation of non-isothermal crystallization behavior has been conducted by means of Differential Scanning Calorimeter (DSC. The crystallization temperature shift to lower temperature for both PET pristine and PET-TiO2 nanocomposites due to decrease in mobility of chain segments and heterogeneous nucleation. Also, the inclusion of TiO2 nanoparticles may accelerate nucleation rate in nanocomposites that causes the crystallization time and absolute crystallinity fraction. The thermal conductivity of inorganic filler TiO2 nanoparticles may affect the crystallization temperature.
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.
The theory of the centrifugal mechanism of feeding-in in bent crystals
2001-01-01
For a particle channeled in the bent crystal planes (axes), the phenomenon of "bending dechanneling", which is a particle transition to a random state due to centrifugal force, is well known. We consider an analytical theory of the reverse phenomenon, i.e., feeding from a random state to a channeled state due to centrifugal force in a crystal with variable curvature.
Wallace, Paul A.; Kendrick, Jackie E.; Lavallée, Yan; Ashworth, James D.; Mariani, Elisabetta; von Aulock, Felix W.; Coats, Rebecca; Miwa, Takahiro
2016-04-01
The presence of crystals in silicic magmas is known to have a significant effect on the rheological properties inducing a non-Newtonian response. Plastic deformation of the crystalline phase in magmatic suspensions is believed to be partially responsible for this characteristic behaviour via accommodating strain, but little has been investigated on its role in volcanic processes. The spine extrusion following the final stages of endogenous growth of the 1991-95 lava dome eruption at Unzen volcano, Japan, has provided a unique opportunity to investigate the contribution of the different deformation mechanisms and varying petrological phenomena associated with magma ascent. The spine forms a shear zone consisting of four structurally discrete units over a 6 m transect including: gouge (1), a heavily sheared zone (2) to a moderately sheared zone (3), and an undeformed magmatic core (4). Here we report the first systematic study of the microstructures, mineralogy, crystal stability, geochemistry and crystal size distribution across this shear zone. The spine samples are porphyritic dacites with varying abundance of phenocrysts (20-30 vol.%), dominantly plagioclase, hornblende and biotite with minor quartz. The groundmass contains the same mineralogy plus pyroxene, magnetite and ilmenite. The microlites (35 vol.%) show a strong trachytic texture in areas of high shear, providing evidence of strain localisation. Brittle deformation is evident across the spine, with the higher sheared samples showing more crystal size reduction of the phenocrysts. By performing high-temperature (900° C) uniaxial compressive strength tests at constant strain rates (10-5 and 10-3 s-1), it can be inferred that crystals play a key role in the rheological properties, by forming a rigid but weak network that serves to partition stress and thus localise strain within the flowing melt. Electron backscatter diffraction (EBSD) enables the identification of crystal plasticity in both phenocrysts
Theory of Passively Mode-Locked Photonic Crystal Semiconductor Lasers
DEFF Research Database (Denmark)
Heuck, Mikkel; Blaaberg, Søren; Mørk, Jesper
2010-01-01
We report the first theoretical investigation of passive mode-locking in photonic crystal mode-locked lasers. Related work has investigated coupled-resonator-optical-waveguide structures in the regime of active mode-locking [Opt. Express 13, 4539-4553 (2005)]. An extensive numerical investigation...... of the influence of key parameters of the active sections and the photonic crystal cavity on the laser performance is presented. The results show the possibility of generating stable and high quality pulses in a large parameter region. For optimized dispersion properties of the photonic crystal waveguide cavity......, the pulses have sub picosecond widths and are nearly transform limited....
Reddy, B. D.
2011-11-01
Variational formulations are constructed for rate-independent problems in small-deformation single-crystal strain-gradient plasticity. The framework, based on that of Gurtin (J Mech Phys Solids 50: 5-32, 2002), makes use of the flow rule expressed in terms of the dissipation function. Provision is made for energetic and dissipative microstresses. Both recoverable and non-recoverable defect energies are incorporated into the variational framework. The recoverable energies include those that depend smoothly on the slip gradients, the Burgers tensor, or on the dislocation densities (Gurtin et al. J Mech Phys Solids 55:1853-1878, 2007), as well as an energy proposed by Ohno and Okumura (J Mech Phys Solids 55:1879-1898, 2007), which leads to excellent agreement with experimental results, and which is positively homogeneous and therefore not differentiable at zero slip gradient. Furthermore, the variational formulation accommodates a non-recoverable energy due to Ohno et al. (Int J Mod Phys B 22:5937-5942, 2008), which is also positively homogeneous, and a function of the accumulated dislocation density. Conditions for the existence and uniqueness of solutions are established for the various examples of defect energy, with or without the presence of hardening or slip resistance.
THEORY OF PLASTICO ML IN γ–IRRADIATED ALKALI HALIDE CRYSTALS
Directory of Open Access Journals (Sweden)
NAMITA RAJPUT
2011-06-01
Full Text Available The present paper reports the results of some theoretical approach made to the studies of mechanoluminescence (ML in coloured alkali halide crystals. It is shown that moving dislocations produced during plastic deformation of crystalline materials cause light emission due to several processes like mechanical or electrostatic interaction of dislocations with defect centres, the dielectric breakdown of adsorbed gaseous molecules by the surface accumulated dislocation charges, the generation of holes during decay of mobile dislocations on the surfaces of crystals, etc. On the basis of rate equations, expressions are derived for the rise and decay of ML intensity at a given strain rate. The estimated values of ML intensities for different crystals are found to be comparable with the experimentally observed values. The expression derived are able to explain the dependence of ML intensity on several parameters like strain-rate, defect centre density, temperature, applied stress, crystal- size etc.
Contribution of molecular flexibility to the elastic-plastic properties of molecular crystal α-RDX
Pal, Anirban; Picu, Catalin R.
2017-01-01
We show in this work that the mechanical properties of molecular crystals are strongly affected by the flexibility of the constituent molecules. To this end, we explore several kinematically restrained models of the molecular crystal cyclotrimethylene trinitramine in the α phase. We evaluate the effect of gradually removing the flexibility of the molecule on various crystal-scale parameters such as the elastic constants, the lattice parameters, the thermal expansion coefficients, the stacking fault energy and the critical stress for the motion of a dislocation (the Peierls-Nabarro stress). The values of these parameters evaluated with the fully refined, fully flexible atomistic model of the crystal are taken as reference. It is observed that the elastic constants, the lattice parameters and their dependence on pressure, and the thermal expansion coefficient can be accurately predicted with models that consider the NO2 and CH2 groups rigid, and the N-N bonds and the bonds of the triazine ring inextensible. Eliminating the dihedral flexibility of the ring leads to larger errors. The model in which the entire molecule is considered rigid or is mapped to a blob leads to even larger errors. Only the fully flexible, reference model provides accurate values for the stacking fault energy and the Peierls-Nabarro critical stress. Removing any component of the molecular flexibility leads to large errors in these parameters. These results also provide guidance for the development of coarse grained models of molecular crystals.
Quantum and classical theories of scattering of relativistic electrons in ultrathin crystals
Shulga, N F
2016-01-01
Quantum and classical theories are proposed of scattering of high energy electrons in ultrathin crystals. The quantum theory is based upon a special representation of the scattering amplitude in the form of the integral over the surface surrounding the crystal, and on the spectral method of determination of the wave function. The classical theory is based upon the solution of the equation of motion by numerical methods. The comparison is performed of quantum and classical differential cross-sections of scattering in the transitional range of crystal thicknesses, from those at which the channeling phenomenon is not developed up to those at which it is realized. It is shown that in this range of crystal thicknesses substantial difference of quantum and classical scattering cross-sections takes place for the electrons with the energy up to tens of MeV. With the energy increase such difference decreases but some quantum effects in scattering still remain.
Han, Fengbo; Tang, Bin; Yan, Xu; Peng, Yifei; Kou, Hongchao; Li, Jinshan; Deng, Ying; Feng, Yong
2017-01-01
This study reports on the indentation pileup behavior of Ti-6Al-4V alloy. Berkovich nanoindentation was performed on a specimen with equiaxed microstructure. The indented area was characterized by electron backscattered diffraction (EBSD) to obtain the indented grain orientations. Surface topographies of several indents were measured by atomic force microscopy (AFM). The pileup patterns on the indented surfaces show significant orientation dependence. Corresponding nonlocal crystal plasticity finite element (CPFE) simulations were carried out to predict the pileup patterns. Analysis of the cumulative shear strain distributions and evolutions for different slip systems around the indents found that the pileups are mainly caused by prismatic slip. The pileup patterns evolve with the loading and unloading process, and the change in pileup height due to the elastic recovery at unloading stage is significant. The density distributions of geometrically necessary dislocations (GNDs) around the indent were predicted. Simulation of nanoindentation on a tricrystal model was performed.
Han, Fengbo; Tang, Bin; Yan, Xu; Peng, Yifei; Kou, Hongchao; Li, Jinshan; Deng, Ying; Feng, Yong
2017-04-01
This study reports on the indentation pileup behavior of Ti-6Al-4V alloy. Berkovich nanoindentation was performed on a specimen with equiaxed microstructure. The indented area was characterized by electron backscattered diffraction (EBSD) to obtain the indented grain orientations. Surface topographies of several indents were measured by atomic force microscopy (AFM). The pileup patterns on the indented surfaces show significant orientation dependence. Corresponding nonlocal crystal plasticity finite element (CPFE) simulations were carried out to predict the pileup patterns. Analysis of the cumulative shear strain distributions and evolutions for different slip systems around the indents found that the pileups are mainly caused by prismatic slip. The pileup patterns evolve with the loading and unloading process, and the change in pileup height due to the elastic recovery at unloading stage is significant. The density distributions of geometrically necessary dislocations (GNDs) around the indent were predicted. Simulation of nanoindentation on a tricrystal model was performed.
Existence of localizing solutions in plasticity via the geometric singular perturbation theory
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.
Theory of nonlocal soliton interaction in nematic liquid crystals
DEFF Research Database (Denmark)
Rasmussen, Per Dalgaard; Bang, Ole; Krolikowski, Wieslaw
2005-01-01
We investigate interactions between spatial nonlocal bright solitons in nematic liquid crystals using an analytical “effective particle” approach as well as direct numerical simulations. The model predicts attraction of out-of-phase solitons and the existence of their stable bound state....... This nontrivial property is solely due to the nonlocal nature of the nonlinear response of the liquid crystals. We further predict and verify numerically the critical outwards angle and degree of nonlocality which determine the transition between attraction and repulsion of out-of-phase solitons....
From liquid crystal models to the guiding-center theory of magnetized plasmas
Energy Technology Data Exchange (ETDEWEB)
Tronci, Cesare, E-mail: c.tronci@surrey.ac.uk
2016-08-15
Upon combining Northrop’s picture of charged particle motion with modern liquid crystal theories, this paper provides a new description of guiding center dynamics (to lowest order). This new perspective is based on a rotation gauge field (gyrogauge) that encodes rotations around the magnetic field. In liquid crystal theory, an analogue rotation field is used to encode the rotational state of rod-like molecules. Instead of resorting to sophisticated tools (e.g. Hamiltonian perturbation theory and Lie series expansions) that still remain essential in higher-order gyrokinetics, the present approach combines the WKB method with a simple kinematical ansatz, which is then replaced into the charged particle Lagrangian. The latter is eventually averaged over the gyrophase to produce the guiding-center equations. A crucial role is played by the vector potential for the gyrogauge field. A similar vector potential is related to liquid crystal defects and is known as wryness tensor in Eringen’s micropolar theory.
From liquid crystal models to the guiding-center theory of magnetized plasmas
Tronci, Cesare
2016-08-01
Upon combining Northrop's picture of charged particle motion with modern liquid crystal theories, this paper provides a new description of guiding center dynamics (to lowest order). This new perspective is based on a rotation gauge field (gyrogauge) that encodes rotations around the magnetic field. In liquid crystal theory, an analogue rotation field is used to encode the rotational state of rod-like molecules. Instead of resorting to sophisticated tools (e.g. Hamiltonian perturbation theory and Lie series expansions) that still remain essential in higher-order gyrokinetics, the present approach combines the WKB method with a simple kinematical ansatz, which is then replaced into the charged particle Lagrangian. The latter is eventually averaged over the gyrophase to produce the guiding-center equations. A crucial role is played by the vector potential for the gyrogauge field. A similar vector potential is related to liquid crystal defects and is known as wryness tensor in Eringen's micropolar theory.
Two hardening mechanisms in single crystal thin films studied by discrete dislocation plasticity
Nicola, L; Van der Giessen, E; Needleman, A
2005-01-01
thermal stress in single crystal thin films on a rigid substrate are used to study size effects. The relation between the residual stress and the dislocation structure in the films after cooling is analyzed using dislocation dynamics. A boundary layer characterized by a high stress gradient and a hi
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...
[Theory and practice of electrospray crystallization in particle size reduction].
Szunyogh, Tímea; Ambrus, Rita; Szabóné Révész, Piroska
2015-01-01
Nowdays, one of the most challenges for the researchers is the formulation of poorly water soluble drugs. Reduction of particle size of active agents to submicron range could result in a faster dissolution rate and higher bioavailability. Integration as crystallization process is an often used particle size decreasing technique. The aim of this study was to show the theoretical background and practical application of the electros pray crystallization as an innovative particle size decreasing technique. Our model drug was the niflumic acid (NIF), which belongs to the BCS Class II. After the optimization of the process parameters, the physico-chemical properties of the samples were characterized. Particle size and shape were visualized by scanning electron microscopy (SEM). Crystalline state of NIF and the samples were investigated using differential scanning calorimetry (DSC) and X-ray powder diffraction. Physico-chemical properties were determined using dissolution test from simulated media. The electrospray crytallization resulted in particle size reduction but the aggregation of nanonized NIF crystals (NIF-nano) could not avoid without excipient. Aggregates with poor secondary forces are suitable for production of the interactive physical mixture. It was found that NIF-nano could be well distributed on the surface of the mannitol as carrier and the Poloxamer R protected the NIF-nano crystals (320 nm)from aggregation. Consequently, the physical mixture resulted in product with higher polarity, better wettability and faster dissolution rate of NIF as raw NIF or NIF-nano.
Density functional theory of the crystal field in dioxides
Diviš, M.; Kuriplach, J.; Richter, M.; Steinbeck, L.
1996-04-01
Presented are the results of ab-initio density functional calculations for PrO2 and UO2 using the general potential LAPW and optimized LCAO method in the local density approximation. The crystal field splitting of ionic Pr4+ and U4+ ground states was calculated and compared with predictions of a superposition model.
Plasticity of pressure-sensitive materials
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...
Matsumoto, Kazuhiko; Nonaka, Ryojun; Wang, Yushen; Veryasov, Gleb; Hagiwara, Rika
2017-01-18
The phase behavior of [N2222][BF4] and [N2222][PF6] (N2222(+) = tetraethylammonium cation) binary systems has been investigated in the present study. Differential scanning calorimetry revealed that the crystal-to-plastic-crystal transition temperature decreases upon mixing the two salts, with a minimum at x([N2222][PF6]) = 0.4, where x([N2222][PF6]) denotes the molar fraction of [N2222][PF6]. Powder X-ray diffraction analysis indicated the formation of a solid solution with a rock-salt type structure in the plastic crystal phase at all ratios and the lattice parameter a changes according to Vegard's law. In the crystal phase, two solid solution phases based on the structures of the single salts are observed. Raman spectroscopy confirmed the changes in the solid-solid transition temperature as observed by differential scanning calorimetry. Consequently, in the resulting phase diagram, the solid solution is formed in a wide x([N2222][PF6]) range for both the crystal and plastic crystal phases.
1983-12-01
Formulation of Soil Plasticity ," Chapter in Soils under Cyclic and Transient Loading, 3. Wiley and Sons, 0. C. Zienkiewiez and G. N. Pande, eds., 1982. 2...and . S. DeNatale, "Numerical ’-’. Implementation of a Bounding Surface Soil Plasticity Model," Proc. of theInt. Symp. on Num. Models in Geomech. , V2
Kohler, Graziela de Oliveira
2016-01-01
This paper aims at observing the theory of probability as decisional support to cases involving scientific uncertainties, from the pragmatic-systemic matrix. The toxicity of chemicals in packaging plastic in contact with food is an object of study in various area of knowledge, and the chemical compound Bisphenol A (BPA) appointed as harmful to human health. The packages have an important socio-economic function, but failure to comply with minimum limits on production and consumer information ...
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
Theory of High Frequency Rectification by Silicon Crystals
Bethe, H. A.
1942-10-29
The excellent performance of British "red dot" crystals is explained as due to the knife edge contact against a polished surface. High frequency rectification depends critically on the capacity of the rectifying boundary layer of the crystal, C. For high conversion efficiency, the product of this capacity and of the "forward" (bulk) resistance R {sub b} of the crystal must be small. For a knife edge, this product depends primarily on the breadth of the knife edge and very little upon its length. The contact can therefore have a rather large area which prevents burn-out. For a wavelength of 10 cm. the computations show that the breadth of the knife edge should be less than about 10 {sup -3} cm. For a point contact the radius must be less than 1.5 x 10 {sup -3} cm. and the resulting small area is conducive to burn-out. The effect of "tapping" is probably to reduce the area of contact. (auth)
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
Gurney, Kevin N; Humphries, Mark D; Redgrave, Peter
2015-01-01
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 behaviour, our
From liquid crystal models to the guiding-center theory of magnetized plasmas
Tronci, Cesare
2016-01-01
Upon combining Northrop's picture of charged particle motion with modern liquid crystal theories, this paper provides a new description of guiding center dynamics (to lowest order). This new perspective is based on a rotation gauge field (gyrogauge) that encodes rotations around the magnetic field. In liquid crystal theory, an analogue rotation field is used to encode the rotational state of rod-like molecules. Instead of resorting to sophisticated tools (e.g. Hamiltonian perturbation theory and Lie series expansions) that still remain essential in higher-order gyrokinetics, the present approach combines the WKB method with a simple kinematical ansatz, which is then replaced into the charged particle Lagrangian. The latter is eventually averaged over the gyrophase to produce Littlejohn's guiding-center equations. A crucial role is played by the vector potential for the gyrogauge field. A similar vector potential is related to liquid crystal defects and is known as `wryness tensor' in Eringen's micropolar theo...
Stearns, Carl A.; Pack, Ann E.; Lad, Robert A.
1959-01-01
A study was made of the relative magnitude of the effects of various factors on the ductility of single crystals of sodium chloride (NaCl), lithium fluoride (LiF), and magnesium oxide (MgO). Specimen treatments included water-polishing, varying cleavage rate, annealing, quenching, X-irradiation, surface coating, aging, and combinations of some of these treatments. The mechanical behavior of the crystals was studied in flexure and in compression, the latter study being performed at both constant strain rate and constant load. Etch-pit studies were carried out to provide some pertinent information on the results of pretreatment on the dislocation concentration and distribution in the vicinity of the surface. The load deformation curves for these ionic single crystals show an initial region of very low slope which proved to be due to anelastic deformation. The extent of initial anelastic deformation is modified by specimen pretreatment in a way that suggests that this deformation is the result of expansion of cleaved-in dislocation loops, which can contract on the removal of the stress. The effects of the various pretreatments on the load and deflection at fracture are in accord with the prediction one might make with regard to their effect on the nucleation of fatal surface cracks. For NaCl, increases in ductility are always accompanied by increases in strength. The creep constants for NaCl are a function of treatments which affect the bulk structure but are not a function of treatments which only affect the surface.
About the Nature of Electroluminescence Centers in Plastically Deformed Crystals of p-type Silicon
Directory of Open Access Journals (Sweden)
B.V. Pavlyk
2015-10-01
Full Text Available The paper describes research of dislocation electroluminescence of single crystal p-type silicon with a high concentration of dislocations on the surface (111. It is shown the reaction of the luminescence spectra and capacitive-modulation spectra of samples after high-temperature annealing in an atmosphere of flowing oxygen. The analysis of the results lets us to establish the nature of recombination centers and their reorganization under high-temperature annealing. It is shown that deposition of Al film on the substrate p-Si leads to the formation of strain capacity and the localization of defects in the surface layer that corresponds to luminescence centers.
Structural chemistry and number theory amalgamized: crystal structure of Na11Hg52.
Hornfeck, Wolfgang; Hoch, Constantin
2015-12-01
The recently elucidated crystal structure of the technologically important amalgam Na11Hg52 is described by means of a method employing some fundamental concept of number theory, namely modular arithmetical (congruence) relations observed between a slightly idealized set of atomic coordinates. In combination with well known ideas from group theory, regarding lattice-sublattice transformations, these allow for a deeper mutual understanding of both and provide the structural chemist with a slightly different kind of spectacles, thus enabling a distinct viw on complex crystal structures in general.
On the theory of interaction potentials in ionic crystals
Acevedo, Roberto; Soto-Bubert, Andrés
2008-11-01
The aim of this research work is to report a more comprehensive and detailed study of both, the intermolecular and intramolecular potencial functions with reference to the various families of the elpasolite type crystals. The cohesive energy has been thought as a sum of three terms; the long range (Coulombic), the Born and the van der Waals contributions to the total energy. The Born-Mayer-Buckingham potential1 has been employed in all of these current studies and a number of convergence tests are analyzed from a formal viewpoint. Our work has been focused to the following systems: Cs2NaLnF6, Cs2NaLnCl6, Cs2NaLnBr6, Rb2NaLnF6 and Cs2KLnF6 in the Fm3m space group. A substantial amount of theoretical models have been analyzed and several computing simulations have been undertaken to estimate the reticular energies and the corresponding heat of formation for these crystals. To achieve this goal, a Born-Haber thermodynamic cycle has been introduced in our model. It is shown that the calculated energy values are reasonable and follow the expected trend along the lanthanide series in the periodic chart. We also discuss the advantages and disadvantages of the current and proposed generalized model. The most likely sources for improvement are discussed in detail. New convergence tests as well as some master equations have been introduced to study the various diagonal contributions to the total energy.
Institute of Scientific and Technical Information of China (English)
Q.WANG; J.J. Blandin; M. Suery; B. Van de Moortéle; J.M. Pelletier
2003-01-01
The homogeneous plastic flow of fully amorphous and partially crystallized Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass (Vit1) has been investigated by compression tests at high temperatures in supercooled liquid region. Experimental results show that at sufficiently low strain rates, the supercooled liquid of the fully amorphous alloy reveals Newtonian flow with a linear relationship between the flow stress and strain rate. As the strain rate is increased, a transition from linear Newtonian to nonlinear flow is detected, which can be explained by the transition state theory.Over the entire strain rate interval investigated, however, only nonlinear flow is present in the partially crystallized alloy, and the flow stress for each strain rate is much higher. It is found that the strain rate-stress relationship for the partially crystallized alloy at the given temperature of 646 K also obeys the sinh law derived from the transition state theory, similar to that of the initial homogeneous amorphous alloy. Thus, it is proposed that the flow behavior of the nanocrystalline/amorphous composite at 646 K is mainly controlled by the viscous flow of the remaining supercooled liquid.
Irradiation-initiated plastic deformation in prestrained single-crystal copper
Energy Technology Data Exchange (ETDEWEB)
Li, Bo [Department of Modern Mechanics, University of Science and Technology of China, Hefei, Anhui 230027 (China); The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610031 (China); Wang, Liang [The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610031 (China); Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Jian, Wu-Rong [The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610031 (China); Department of Engineering Mechanics, South China University of Technology, Guangzhou, Guangdong 510640 (China); E, Jun-Cheng [The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610031 (China); Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Ma, Hong-Hao, E-mail: hhma@ustc.edu.cn [Department of Modern Mechanics, University of Science and Technology of China, Hefei, Anhui 230027 (China); Luo, Sheng-Nian, E-mail: sluo@pims.ac.cn [The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610031 (China); Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China)
2016-02-01
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.
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
-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...... especially on the amount of dislocation motion that can take place during the critical period when nucleation and growth becomes favored thermodynamically. Thus the glassy form will have a better chance of being formed if either the liquid is particularly viscous or if the cooling rate is particularly rapid....
On the theory of interaction potentials in ionic crystals
Energy Technology Data Exchange (ETDEWEB)
Acevedo, Roberto [Departamento de Ciencia de los Materiales, Facultad de Ciencias Fisicas y Matematicas, Beauchef 850, Santiago (Chile); Soto-Bubert, Andres [Instituto de Ciencias Basicas, Facultad de Ingenieria, Universidad Diego Portales, Avenida Ejercito 441, Santiago (Chile)], E-mail: roberto.acevedo@umayor.cl
2008-11-01
The aim of this research work is to report a more comprehensive and detailed study of both, the intermolecular and intramolecular potencial functions with reference to the various families of the elpasolite type crystals. The cohesive energy has been thought as a sum of three terms; the long range (Coulombic), the Born and the van der Waals contributions to the total energy. The Born-Mayer-Buckingham potential{sup 1} has been employed in all of these current studies and a number of convergence tests are analyzed from a formal viewpoint. Our work has been focused to the following systems: Cs{sub 2}NaLnF{sub 6}, Cs{sub 2}NaLnCl{sub 6}, Cs{sub 2}NaLnBr{sub 6}, Rb{sub 2}NaLnF{sub 6} and Cs{sub 2}KLnF{sub 6} in the Fm3m space group. A substantial amount of theoretical models have been analyzed and several computing simulations have been undertaken to estimate the reticular energies and the corresponding heat of formation for these crystals. To achieve this goal, a Born-Haber thermodynamic cycle has been introduced in our model. It is shown that the calculated energy values are reasonable and follow the expected trend along the lanthanide series in the periodic chart. We also discuss the advantages and disadvantages of the current and proposed generalized model. The most likely sources for improvement are discussed in detail. New convergence tests as well as some master equations have been introduced to study the various diagonal contributions to the total energy.
Mapping mesoscale heterogeneity in the plastic deformation of a copper single crystal
Energy Technology Data Exchange (ETDEWEB)
Magid, K. R.; Florando, J.N.; Lassila, D.H.; Leblanc, M.M.; Tamura, N.; Morris Jr, J. W.
2008-10-01
The work reported here is part of a 'multiscale characterization' study of heterogeneous deformation patterns in metals. A copper single crystal was oriented for single slip in the (111)[{bar 1}01] slip system and tested to {approx}10% strain in roughly uniaxial compression. The macroscopic strain field was monitored during the test by optical 'image correlation'. The strain field was measured on orthogonal surfaces, one of which (the x-face) was oriented perpendicular to [1{bar 2}1] and contained the [{bar 1}01] direction of the preferred slip system. The macroscopic strain developed in an inhomogeneous pattern of broad, crossed shear bands in the x-face. One, the primary band, lay parallel to (111). The second, the 'conjugate' band, was oriented perpendicular to (111) with an overall ({bar 1}01) habit that contains no common slip plane of the fcc crystal. The mesoscopic deformation pattern was explored with selected area diffraction, using a focused synchrotron radiation polychromatic beam with a resolution of 1-3 {micro}m. Areas within the primary, conjugate and mixed (primary + conjugate) strain regions of the x-face were identified and mapped for their orientation, excess defect density and shear stress. The mesoscopic defect structure was concentrated in broad, somewhat irregular primary bands that lay nominally parallel to (111) in an almost periodic distribution with a period of about 30 {micro}m. These primary bands were dominant even in the region of conjugate strain. There were also broad conjugate defect bands, almost precisely perpendicular to the primary bands, that tended to bridge primary bands and terminate at them. The residual shear stresses were large (ranging to well above 500 MPa) and strongly correlated with the primary shear bands; interband stresses were small. The maximum resolved shear stresses within the primary bands were oriented out of the plane of the bands, and, hence, could not recover the dislocation
Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.; Mishin, Yuri
2014-01-01
A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.
Li, Saiyi; Van Houtte, Paul; Kalidindi, Surya R.
2004-09-01
Crystal plasticity finite element (CPFE) models are useful tools in modelling the anisotropic stress-strain responses in large deformation of polycrystalline metals. In this study, a CPFE model is applied to simulate the evolution of crystallographic textures during cold rolling of hot-rolled aluminium plates and during uniaxial tensile, uniaxial compression and simple shear tests of annealed aluminium sheets. The performance of the model is critically evaluated through quantitative comparisons of the simulated textures with those predicted by the full constraints (FC) Taylor model and the experimentally measured textures. It is shown that the CPFE model performs better than the FC Taylor model in all the cases. However, the quality of the texture predictions deteriorates with increasing strain values. The CPFE model gives better texture predictions in the moderately deformed tensile and compression samples (~20% strain), compared to the more heavily deformed simple shear (0.85-0.95 shear strain) and cold-rolled (40-98% thickness reduction) samples. It is also shown that the CPFE predictions for cold rolling can be improved with finer discretization, i.e. by assigning multiple elements per grain instead of one element per grain in the finite element model. The improvement is mainly reflected in an improved prediction of the copper component and, in some cases, an improved prediction of the brass component. Inspection of the local deformation gradients reveals that these texture changes can be attributed to the increase of shear relaxations in the RD-ND and RD-TD planes.
Li, Lei-Ting; Lin, Y. C.; Li, Ling; Shen, Lu-Ming; Wen, Dong-Xu
2015-03-01
Three-dimensional crystal plasticity finite element (CPFE) method is used to investigate the hot compressive deformation behaviors of 7075 aluminum alloy. Based on the grain morphology and crystallographic texture of 7075 aluminum alloy, the microstructure-based representative volume element (RVE) model was established by the pole figure inversion approach. In order to study the macroscopic stress-strain response and microstructural evolution, the CPFE simulations are performed on the established microstructure-based RVE model. It is found that the simulated stress-strain curves and deformation texture well agree with the measured results of 7075 aluminum alloy. With the increasing deformation degree, the remained initial weak Goss texture component tends to be strong and stable, which may result in the steady flow stress. The grain orientation and grain misorientation have significant effects on the deformation heterogeneity during hot compressive deformation. In the rolling-normal plane, the continuity of strain and misorientation can maintain across the low-angle grain boundaries, while the discontinuity of strain and misorientation is observed at the high-angle grain boundaries. The simulated results demonstrate that the developed CPFE model can well describe the hot compressive deformation behaviors of 7075 aluminum alloy under elevated temperatures.
Jeong, Youngung; Pham, Minh-Son; Iadicola, Mark; Creuziger, Adam; Foecke, Timothy
2016-06-01
A rate-dependent self-consistent crystal plasticity model was incorporated with the Marciniak-Kuczyński model in order to study the effects of anisotropy on the forming limits of BCC materials. The computational speed of the model was improved by a factor of 24 when running the simulations for several strain paths in parallel. This speed-up enabled a comprehensive investigation of the forming limits of various BCC textures, such as γ , σ , α , η and ɛ fibers and a uniform (random) texture. These simulations demonstrate that the crystallographic texture has significant (both positive and negative) effects on the resulting forming limit diagrams. For example, the γ fiber texture, which is often sought through thermo-mechanical processing due to a 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 the textures under consideration. A systematic investigation based on the results produced by the current model, referred to as ‘VPSC-FLD’, suggests that the r-value does not serve as a good measure of forming limit strain. However, model predictions show a degree of correlation between the r-value and the forming limit stress.
Fourier series analysis of fractal lenses: theory and experiments with a liquid-crystal display.
Davis, Jeffrey A; Sigarlaki, Sean P; Craven, Julia M; Calvo, María Luisa
2006-02-20
We report on a Fourier series approach that predicts the focal points and intensities produced by fractal zone plate lenses. This approach allows us to separate the effects of the fractal order from those of the lens aperture. We implement these fractal lenses onto a liquid-crystal display and show experimental verification of our theory.
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 co...
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...... weakening of hydrogen bonds at 82 C seems to be coupled with the onset of orientational or rotational disorder of the ions. The temperature dependence of ionic conductivity in the solid and molten states is measured via impedance spectroscopy and current interruption technique, respectively. The Arrhenius......), plastic crystalline (phase II and I) and melt phases successively from 173 C to 200 C. Differential scanning calorimetry and temperature dependent powder X-ray diffraction (XRD) measurements together with polarized optical microscopy and thermomechanical analysis reveal the two solid–solid phase...
Kanaan, A; Metcalfe, T S; Montgomery, M H; Nitta, A; Winget, D E
2005-01-01
BPM 37093 is the only hydrogen-atmosphere white dwarf currently known which has sufficient mass (~ 1.1 M_sun) to theoretically crystallize while still inside the ZZ Ceti instability strip (T_eff ~ 12,000 K). As a consequence, this star represents our first opportunity to test crystallization theory directly. If the core is substantially crystallized, then the inner boundary for each pulsation mode will be located at the top of the solid core rather than at the center of the star, affecting mainly the average period spacing. This is distinct from the "mode trapping" caused by the stratified surface layers, which modifies the pulsation periods more selectively. In this paper we report on Whole Earth Telescope observations of BPM 37093 obtained in 1998 and 1999. Based on a simple analysis of the average period spacing we conclude that a large fraction of the total stellar mass is likely to be crystallized.
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.
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 ...
2014-05-01
1965), diamond (Occelli, Loubeyre, & LeToullec, 2003), and quartz (Kimizuka, Ogata , Li, & Shibutani, 2007) in Fig. 8. Pressures are limited to those...constitutive relations: Shock-wave propagation and precursor decay. Journal of Applied Physics, 41, 2330–2339. Kimizuka, H., Ogata , S., Li, J
Bassani, J.L.; Needleman, A.; Giessen, E. van der
2001-01-01
A two-dimensional model composite with elastic reinforcements in a crystalline matrix subject to macroscopic shear is considered using both discrete dislocation plasticity and a nonlocal continuum crystal plasticity theory. Only single slip is permitted in the matrix material. The discrete dislocati
Numerical and analytic study of problems of photonic crystals theory
Kunyansky, Leonid Arkadievich
1998-11-01
Theory of classical waves in periodic high contrast photonic and acoustic media leads to the following spectral problem:-/Delta u = /lambda/varepsilon u,where ɛ(x) is a periodic function (dielectric constant) which assumes a large value ɛ near a periodic graph Σ in IR2 and is equal to 1 otherwise. In this thesis we conduct numerical and analytical study of this problem. The high contrast asymptotics for the second problem naturally leads to pseudo-differential operators of the Dirichlet-to-Neumann type on graphs and on more general structures. We have discovered several new spectral effects for these operators. Among them 'almost discreteness' of the spectrum in the case of a disconnected graph and existence of 'almost localized' waves in some connected purely periodic structures. Numerical results of the above problems is carried out in this work using an algorithm closely related to the family of the indirect boundary element methods. The results of this research were presented at AMS Meetings in Columbia, MO (November, 1996), Corvallis, OR (April, 1997), Albuquerque, NM (November, 1997), Louisville, KY (March, 1998), and Conference on Applied Mathematics, Edmond, OK (February, 1998). They are also partially described in the forthcoming publication (34).
Geometric methods in the elastic theory of membranes in liquid crystal phases
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
Study on vibrational modes by group theory and infrared spectra by D FT for calcite crystal
Institute of Scientific and Technical Information of China (English)
Danhua Lou; Fengjiu Sun; Lijuan Li
2007-01-01
The factor group symmetry analysis (FSA) method and position symmetry analysis (PSA) method are used to analyze the vibrational modes of calcite (CaCO3) crystal, respectively. With the activated results of infrared and Raman spectra presented, strong points of each method are concluded. The infrared spectra are studied by using dynamics calculations based on density-functional theory (DFT) with the supercell model of calcite crystal. The frequencies of 27 normal modes are achieved, which are consistent with that by the group symmetry analysis very well, and fit with the experimental results better than the lattice dynamical methods.
Effective-Field Theory on High Spin Systems with Biaxial Crystal Field
Institute of Scientific and Technical Information of China (English)
JIANG Wei; GUO An-Bang; LI Xin; WANG Xi-Kun; BAI Bao-Dong
2006-01-01
Based on the effective-field theory with self-spin correlations and the differential operator technique,physical properties of the spin-2 system with biaxial crystal field on the simple cubic, body-centered cubic, as well as faced-centered lattice have been studied. The influences of the external longitudinal magnetic field on the magnetization,internal energy, specific heat, and susceptibility have been discussed in detail. The phenomenon that the magnetization in the ground state shows quantum effects produced by the biaxial transverse crystal field has been found.
Turner, Todd J.; Shade, Paul A.; Bernier, Joel V.; Li, Shiu Fai; Schuren, Jay C.; Kenesei, Peter; Suter, Robert M.; Almer, Jonathan
2017-02-01
High-Energy Diffraction Microscopy (HEDM) is a 3-d X-ray characterization method that is uniquely suited to measuring the evolving micro-mechanical state and microstructure of polycrystalline materials during in situ processing. The near-field and far-field configurations provide complementary information; orientation maps computed from the near-field measurements provide grain morphologies, while the high angular resolution of the far-field measurements provides intergranular strain tensors. The ability to measure these data during deformation in situ makes HEDM an ideal tool for validating micro-mechanical deformation models that make their predictions at the scale of individual grains. Crystal Plasticity Finite Element Models (CPFEM) are one such class of micro-mechanical models. While there have been extensive studies validating homogenized CPFEM response at a macroscopic level, a lack of detailed data measured at the level of the microstructure has hindered more stringent model validation efforts. We utilize an HEDM dataset from an alpha-titanium alloy (Ti-7Al), collected at the Advanced Photon Source, Argonne National Laboratory, under in situ tensile deformation. The initial microstructure of the central slab of the gage section, measured via near-field HEDM, is used to inform a CPFEM model. The predicted intergranular stresses for 39 internal grains are then directly compared to data from 4 far-field measurements taken between 4 and 80 pct of the macroscopic yield strength. The evolution of the elastic strain state from the CPFEM model and far-field HEDM measurements up to incipient yield are shown to be in good agreement, while residual stress at the individual grain level is found to influence the intergranular stress state even upon loading. Implications for application of such an integrated computational/experimental approach to phenomena such as fatigue are discussed.
Institute of Scientific and Technical Information of China (English)
马明; 蔡明晖; 唐正友; 丁桦
2015-01-01
晶格结构(体心立方BCC、面心立方FCC及其复合形式)类型对金属材料剧烈塑性变形过程中的晶粒细化机制产生重要影响。本文以不同晶格结构的钢铁材料为对象，重点阐述和总结了不同晶格结构类型及其变形模式差异对剧烈塑性变形过程中晶粒细化理论、组织形貌和力学性能的影响规律，其结果有望为探索剧烈塑性变形工艺过程中的组织细化理论提供一个新途径。%The crystal-structure types of metallic materials such as face-centered cubic ( FCC) and body-centered cubic ( BCC) play a crucial role on ultra-grain refinement during severe plastic deformation ( SPD) . This work will focus on three different types of steels with BCC, FCC, and BCC/FCC crystal structures, and comprehensively discuss and summarize the influence of different crystal - structure types on deformation modes, ultra - grain refinement, microstructure and properties, which will provide a new route to apply and develop this theory to ultra - grain refinement of metallic materials through SPD processing.
The notion of a plastic material spin in atomistic simulations
Dickel, D.; Tenev, T. G.; Gullett, P.; Horstemeyer, M. F.
2016-12-01
A kinematic algorithm is proposed to extend existing constructions of strain tensors from atomistic data to decouple elastic and plastic contributions to the strain. Elastic and plastic deformation and ultimately the plastic spin, useful quantities in continuum mechanics and finite element simulations, are computed from the full, discrete deformation gradient and an algorithm for the local elastic deformation gradient. This elastic deformation gradient algorithm identifies a crystal type using bond angle analysis (Ackland and Jones 2006 Phys. Rev. B 73 054104) and further exploits the relationship between bond angles to determine the local deformation from an ideal crystal lattice. Full definitions of plastic deformation follow directly using a multiplicative decomposition of the deformation gradient. The results of molecular dynamics simulations of copper in simple shear and torsion are presented to demonstrate the ability of these new discrete measures to describe plastic material spin in atomistic simulation and to compare them with continuum theory.
Institute of Scientific and Technical Information of China (English)
唐伟琴; 李大永; 彭颖红
2014-01-01
In order to predict the earing behavior during deep drawing of magnesium alloy accurately, a crystal plasticity theory combined with finite element method was proposed. First of all, based on the microscopic nature of plastic deformation during warm forming, a crystal plasticity constitutive model coupling slip and twinning was established for magnesium alloy with hexagonal close packed (HCP) structure. Then, in order to establish crystal plasticity finite element model for large deformation, the secondary development interface (VUMAT) of the commercial finite element software ABAQUS/Explicit and Fortran programming language were used, the deformation modes and model parameters were determined by combining the theory, simulation and experiments. Finally, the commercial rolled AZ31 magnesium alloy sheets were simulated during deep cup drawing using the HCP crystal plasticity finite element model, and the predicting method is validated by comparing with experimental results from both earing profile and deformation texture. Both the experimental and simulated results show significant earings at 45° away from rolling direction and texture components of (0001) 〉〈10 1 0 and tensile twinning.%针对AZ31镁合金板材深冲过程中的制耳现象，提出一种基于晶体塑性理论的镁合金板材冲压制耳行为的预测方法。首先，从镁合金温成形时的塑性变形机理(即滑移和孪生共同作用)出发，建立耦合滑移和孪生的适合密排六方结构(HCP)金属的晶体塑性本构模型；在此基础上，编制相关程序，通过结合理论、模拟和实验的方法确定镁板微观变形机制组合和多晶体模型参数两个关键因素，构建了适用于镁合金板材大变形的晶体塑性有限元仿真模型；最后，采用HCP板材大变形晶体塑性有限元模型对AZ31镁合金板材的杯形件冲压过程进行有限元仿真，并利用实验结果从制耳轮廓和变形织构两方面验证 HCP 晶
A design method based on photonic crystal theory for Bragg concave diffraction grating
Du, Bingzheng; Zhu, Jingping; Mao, Yuzheng; Li, Bao; Zhang, Yunyao; Hou, Xun
2017-02-01
A design method based on one-dimensional photonic crystal theory (1-D PC theory) is presented to design Bragg concave diffraction grating (Bragg-CDG) for the demultiplexer. With this design method, the reflection condition calculated by the 1-D PC theory can be matched perfectly with the diffraction condition. As a result, the shift of central wavelength of diffraction spectra can be improved, while keeping high diffraction efficiency. Performances of Bragg-CDG for TE and TM-mode are investigated, and the simulation results are consistent with the 1-D PC theory. This design method is expected to be applied to improve the accuracy and efficiency of Bragg-CDG after further research.
An improvement of the lattice theory of dislocation for a two-dimensional triangular crystal
Institute of Scientific and Technical Information of China (English)
Wang Shao-Feng
2005-01-01
The structure of dislocation in a two-dimensional triangular crystal has been studied theoretically on the basis of atomic interaction and lattice statics. The theory presented in this paper is an improvement to that published previously.Within a reasonable interaction approximation, a new dislocation equation is obtained, which remedies a fault existing in the lattice theory of dislocation. A better simplification of non-diagonal terms of the kernel is given. The solution of the new dislocation equation asymptotically becomes the same as that obtained in the elastic theory, and agrees with experimental data. It is found that the solution is formally identical with that proposed phenomenologically by Foreman et al, where the parameter can be chosen freely, but cannot uniquely determined from theory. Indeed, if the parameter in the expression of the solution is selected suitably, the expression can be well applied to describe the fine structure of the dislocation.
Cieślak, M. J.; Gamage, K. A. A.; Glover, R.
2017-07-01
Pulse shape discrimination performances of single stilbene crystal, pure plastic and 6Li loaded plastic scintillators have been compared. Three pulse shape discrimination algorithms have been tested for each scintillator sample, assessing their quality of neutron/gamma separation. Additionally, the digital implementation feasibility of each algorithm in a real-time embedded system was evaluated. Considering the pixelated architecture of the coded-aperture imaging system, a reliable method of simultaneous multi-channel neutron/gamma discrimination was sought, accounting for the short data analysis window available for each individual channel. In this study, each scintillator sample was irradiated with a 252Cf neutron source and a bespoke digitiser system was used to collect the data allowing detailed offline examination of the sampled pulses. The figure-of-merit was utilised to compare the discrimination quality of the collected events with respect to various discrimination algorithms. Single stilbene crystal presents superior neutron/gamma separation performance when compared to the plastic scintillator samples.
Energy Technology Data Exchange (ETDEWEB)
Hu, X. H.; Sun, X.; Hector, L. G.; Ren, Y.
2017-06-01
Microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plastic self-consistent (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.
Structure and energetics of high index Fe, Al, Cu and Ni surfaces using equivalent crystal theory
Rodriguez, Agustin M.; Bozzolo, Guillermo; Ferrante, John
1993-01-01
Equivalent crystal theory (ECT) is applied to the study of multilayer relaxations and surface energies of high-index faces of Fe, Al, Ni, and Cu. Changes in interplanar spacing as well as registry of planes close to the surface and the ensuing surface energies changes are discussed in reference to available experimental data and other theoretical calculations. Since ECT is a semiempirical method, the dependence of the results on the variation of the input used was investigated.
Basic Strain Gradient Plasticity Theories with Application to Constrained Film Deformation
DEFF Research Database (Denmark)
Niordson, Christian Frithiof; Hutchinson, John W.
2011-01-01
with the deformation theory under proportional straining, analogous to the corresponding coincidence in the conventional J(2) theories. The generality of proportional straining is demonstrated for pure power-law materials, and the utility of power-law solutions is illustrated for the constrained deformation of thin...
Zinc in the Monoaminergic Theory of Depression: Its Relationship to Neural Plasticity
Directory of Open Access Journals (Sweden)
Urszula Doboszewska
2017-01-01
Full Text Available Preclinical and clinical studies have demonstrated that zinc possesses antidepressant properties and that it may augment the therapy with conventional, that is, monoamine-based, antidepressants. In this review we aim to discuss the role of zinc in the pathophysiology and treatment of depression with regard to the monoamine hypothesis of the disease. Particular attention will be paid to the recently described zinc-sensing GPR39 receptor as well as aspects of zinc deficiency. Furthermore, an attempt will be made to give a possible explanation of the mechanisms by which zinc interacts with the monoamine system in the context of depression and neural plasticity.
Gao, B.; Kakimoto, K.
2014-01-01
To dynamically model the plastic deformation of 4H-SiC single crystals during physical vapor transport (PVT) growth, the Alexander-Haasen model, originally proposed for the elemental semiconductor, is extended into IV-IV compound semiconductors. By fitting the model parameters to the experimental data, we show that the Alexander-Haasen model can describe the plastic deformation of 4H-SiC single crystals if the activation of the carbon-core partial dislocation is modeled in the high-temperature region (above 1000 °C) and the silicon-core partial dislocation is modeled in the low-temperature region (below 1000 °C). We then apply the same model to the dynamical deformation process of a 4H-SiC single crystal during PVT growth. The time evolution of the dislocation density is shown, and the effects of the cooling time on the final dislocation density, residual stress and stacking faults are also examined.
Size effects on void growth in single crystals with distributed voids
DEFF Research Database (Denmark)
Borg, Ulrik; Niordson, Christian Frithiof; Kysar, J.W.
2008-01-01
The effect of void size on void growth in single crystals with uniformly distributed cylindrical voids is studied numerically using a finite deformation strain gradient crystal plasticity theory with an intrinsic length parameter. A plane strain cell model is analyzed for a single crystal...
Maksimovic, Milan; Lohmeyer, Manfred; van Groesen, Embrecht W.C.
2008-01-01
Quasi-normal modes are used to directly characterize defect resonances in composite 1D Photonic Crystal structures. Variational coupled mode theory using QNMs enables quantification of the eigenfrequency splitting in composite structures. Also, variational perturbation analysis of complex
Pavlov; Punegov
2000-05-01
The statistical dynamical theory of X-ray diffraction is developed for a crystal containing statistically distributed microdefects. Fourier-component equations for coherent and diffuse (incoherent) scattered waves have been obtained in the case of so-called triple-crystal diffractometry. New correlation lengths and areas are introduced for characterization of the scattered volume.
Lester, Nigel P; Shuter, Brian J; Venturelli, Paul; Nadeau, Daniel
2014-01-01
A simple population model was developed to evaluate the role of plastic and evolutionary life-history changes on sustainable exploitation rates. Plastic changes are embodied in density-dependent compensatory adjustments to somatic growth rate and larval/juvenile survival, which can compensate for the reductions in reproductive lifetime and mean population fecundity that accompany the higher adult mortality imposed by exploitation. Evolutionary changes are embodied in the selective pressures that higher adult mortality imposes on age at maturity, length at maturity, and reproductive investment. Analytical development, based on a biphasic growth model, led to simple equations that show explicitly how sustainable exploitation rates are bounded by each of these effects. We show that density-dependent growth combined with a fixed length at maturity and fixed reproductive investment can support exploitation-driven mortality that is 80% of the level supported by evolutionary changes in maturation and reproductive investment. Sustainable fishing mortality is proportional to natural mortality (M) times the degree of density-dependent growth, as modified by both the degree of density-dependent early survival and the minimum harvestable length. We applied this model to estimate sustainable exploitation rates for North American walleye populations (Sander vitreus). Our analysis of demographic data from walleye populations spread across a broad latitudinal range indicates that density-dependent variation in growth rate can vary by a factor of 2. Implications of this growth response are generally consistent with empirical studies suggesting that optimal fishing mortality is approximately 0.75M for teleosts. This approach can be adapted to the management of other species, particularly when significant exploitation is imposed on many, widely distributed, but geographically isolated populations.
Indian Academy of Sciences (India)
D Pal; S Ramakrishnan; A K Grover; D Dasgupta; Bimal K Sarma
2002-05-01
Results of an investigation of the path dependence of the critical current density c due to the plastic deformation of the ﬂux line lattice in a weakly pinned YBa2Cu3O7- (YBCO) crystal for $H||c$ are reported. The procedure of minor hysteresis loops has been used to explore the path dependence of c and the metastability effects. Contrary to the behavior observed in low c systems, in YBCO it is found that at low temperatures, the multivaluedness in c() could persist beyond the notional peak ﬁeld p at which the anomalous variation in c() reaches its maximum value.
Institute of Scientific and Technical Information of China (English)
Liu Jian-Jun; Shen Man; Liu Xiao-Jing; Yang Guo-Chen
2006-01-01
We develop a microscopic theory of the nematic phase with consideration of the effect of the collective excitation on properties of nematic liquid crystals. The model is based on the Heisenberg's exchange model of the ferromagnetic materials. Since the orientation of the molecular long axis and the angular momentum of the molecule rotating around its long axis have the same direction, operators can be introduced to research the nematic liquid crystals. Using the lattice model and the Holstein-Primakoff transformation, the Hamiltonian of the system can be obtained, which has the same form as that of the ferromagnetic substance. The relation between the order parameter and reduced temperature can be gotten. It is in good agreement with the experimental results in the low temperature region, the accordance is better than that of the molecular field theory and the computer simulation. In high temperature region close to the transition point, by considering the effect of the higher-order terms in the Hamiltonian, theoretical prediction is in better agreement with the experiment. That indicates the many-body effect is important to nematic liquid crystals.
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......–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...
Energy Technology Data Exchange (ETDEWEB)
Penicaud, M. [CEA Bruyeres-le-Chatel, 91 (France)
2005-07-01
We describe, by bands calculation methods, the delocalized-localized transition of 5f electrons in the series of actinide metals, at ambient conditions, which happens between {alpha}-Pu and Am, and which is characterized by the change from the open and complex monoclinic crystal structure to the double hexagonal close-packed structure, and by the density collapse from 19.86 g.cm{sup -3} to 13.67 g.cm{sup -3}. The case of the alloy stabilized Pu in the high temperature {delta} phase (face centered cubic) is treated. Its ambient experimental density (15.92 g.cm{sup -3}) is obtained with a localization of the only 5f5/2 electrons. We find a 5f5/2 density of states peak pinned at the Fermi level, in agreement with photoelectron spectroscopy, and the high value of the electronic specific heat coefficient. The crystalline stability under pressure of U, Np, Pu and Am is examined. We find theoretically, at high pressure in Am, the stability of the recently discovered experimentally Am IV structure which is primitive-orthorhombic with four atoms in the unit cell. We calculate this structure also stable for Pu, for which it is proposed that the sequence is: {alpha}-Pu {yields} Am IV {yields} body-centered cubic. (author)
Microscopic and macroscopic theories for the dynamics of polar liquid crystals.
Wittkowski, Raphael; Löwen, Hartmut; Brand, Helmut R
2011-10-01
We derive and analyze the dynamic equations for polar liquid crystals in two spatial dimensions in the framework of classical dynamical density functional theory (DDFT). Translational density variations, polarization, and quadrupolar order are used as order-parameter fields. The results are critically compared with those obtained using the macroscopic approach of time-dependent Ginzburg-Landau (GL) equations for the analogous order-parameter fields. We demonstrate that, for both the microscopic DDFT and the macroscopic GL approach, the resulting dissipative dynamics can be derived from a dissipation function. We obtain microscopic expressions for all diagonal contributions and for many of the cross-coupling terms emerging from a GL approach. Thus, we establish a bridge between molecular correlations and macroscopic modeling for the dissipative dynamics of polar liquid crystals.
Modal theory of slow light enhanced third-order nonlinear effects in photonic crystal waveguides.
Chen, Tao; Sun, Junqiang; Li, Linsen
2012-08-27
In this paper, we derive the couple-mode equations for third-order nonlinear effects in photonic crystal waveguides by employing the modal theory. These nonlinear interactions include self-phase modulation, cross-phase modulation and degenerate four-wave mixing. The equations similar to that in nonlinear fiber optics could be expanded and applied for third-order nonlinear processes in other periodic waveguides. Based on the equations, we systematically analyze the group-velocity dispersion, optical propagation loss, effective interaction area, slow light enhanced factor and phase mismatch for a slow light engineered silicon photonic crystal waveguide. Considering the two-photon and free-carrier absorptions, the wavelength conversion efficiencies in two low-dispersion regions are numerically simulated by utilizing finite difference method. Finally, we investigate the influence of slow light enhanced multiple four-wave-mixing process on the conversion efficiency.
Quantum theory of exciton-photon coupling in photonic crystal slabs with embedded quantum wells
Gerace, D
2007-01-01
A theoretical description of radiation-matter coupling for semiconductor-based photonic crystal slabs is presented, in which quantum wells are embedded within the waveguide core layer. A full quantum theory is developed, by quantizing both the electromagnetic field with a spatial modulation of the refractive index and the exciton center of mass field in a periodic piecewise constant potential. The second-quantized hamiltonian of the interacting system is diagonalized with a generalized Hopfield method, thus yielding the complex dispersion of mixed exciton-photon modes including losses. The occurrence of both weak and strong coupling regimes is studied, and it is concluded that the new eigenstates of the system are described by quasi-particles called photonic crystal polaritons, which can occur in two situations: (i) below the light line, when a resonance between exciton and non-radiative photon levels occurs (guided polaritons), (ii) above the light line, provided the exciton-photon coupling is larger than th...
Floating Silicon Method single crystal ribbon - observations and proposed limit cycle theory
Kellerman, Peter; Kernan, Brian; Helenbrook, Brian T.; Sun, Dawei; Sinclair, Frank; Carlson, Frederick
2016-10-01
In the Floating Silicon Method (FSM), a single-crystal Si ribbon is grown while floating on the surface of a Si melt. In this paper, we describe the phenomenology of FSM, including the observation of approximately regularly spaced "facet lines" on the ribbon surface whose orientation aligns with (111) crystal planes. Sb demarcation experiments sectioned through the thickness of the ribbon reveal that the solid/melt interface consists of dual (111) planes and that the leading edge facet growth is saccadic in nature, rather than steady-state. To explain this behavior, we propose a heuristic solidification limit cycle theory, using a continuum level of description with anisotropic kinetics as developed by others, and generalizing the interface kinetics to include a roughening transition as well as a re-faceting mechanism that involves curvature and the Gibbs-Thomson effect.
Chen, Lei; Bird, David M
2011-03-28
A perturbation theory is developed that treats a localised mode embedded within a continuum of states. The method is applied to a model rectangular hollow-core photonic crystal fibre structure, where the basic modes are derived from an ideal, scalar model and the perturbation terms include vector effects and structural difference between the ideal and realistic structures. An expression for the attenuation of the fundamental mode due to interactions with cladding modes is derived, and results are presented for a rectangular photonic crystal fibre structure. Attenuations calculated in this way are in good agreement with numerical simulations. The origin of the guidance in our model structure is explained through this quantitative analysis. Further perspectives are obtained through investigating the influence of fibre parameters on the attenuation.
Landau–De Gennes Theory of Nematic Liquid Crystals: the Oseen–Frank Limit and Beyond
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).
Adaptation, plasticity, and extinction in a changing environment: towards a predictive theory.
Directory of Open Access Journals (Sweden)
Luis-Miguel Chevin
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.
Zhou, Yankun; Roos, Yrjö H
2012-08-01
Water plasticization of sugar-protein encapsulants may cause structural changes and decrease the stability of encapsulated compounds during storage. The retention of α-tocopherol in freeze-dried lactose-milk protein-oil, lactose-soy protein-oil, trehalose-milk protein-oil, and trehalose-soy protein-oil systems at various water activities (a(w)) and in the presence of sugar crystallization was studied. Water sorption was determined gravimetrically. Glass transition and sugar crystallization were studied using differential scanning calorimetry and the retention of α-tocopherol spectrophotometrically. The loss of α-tocopherol followed lipid oxidation, but the greatest stability was found at 0 a(w) presumably because of α-tocopherol immobilization at interfaces and consequent reduction in antioxidant activity. A considerable loss of α-tocopherol coincided with sugar crystallization. The results showed that glassy matrices may protect encapsulated α-tocopherol; however, its role as an antioxidant at increasing aw accelerated its loss. Sugar crystallization excluded the oil-containing α-tocopherol from the protecting matrices and exposed it to surroundings, which decreased the stability of α-tocopherol.
Ab initio theory of charge-carrier conduction in ultrapure organic crystals
Hannewald, K.; Bobbert, P. A.
2004-08-01
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 expression for the mobilities as a function of temperature in combination with ab initio calculations of the material parameters, we demonstrate the predictive power of our theory by applying it to naphthalene. The results show a good qualitative agreement with experiment and provide insight into the difference between electron and hole mobilities as well as their peculiar algebraic and anisotropic temperature dependencies.
Optical thin-film reflection filters based on the theory of photonic crystals.
Sun, Xuezheng; Shen, Weidong; Gai, Xin; Gu, Peifu; Liu, Xu; Zhang, Yueguang
2008-05-01
Based on the theory of photonic crystals and the framework of a single-channel reflection filter that we presented before, structures of reflection filters with multiple channels are proposed. These structures can overcome some drawbacks of conventional multichannel transmission filters and are much easier to fabricate. We have practically fabricated the reflection filters with two and three channels, and the tested results show approximate agreement with theoretical simulation. Moreover, the superprism effect is also simulated in the single-channel reflection filter, the superiorities to transmission filters are discussed, and these analyses may shed some light on new applications of reflection filters in optical communication and other systems.
Adams, Bernhard W
2004-03-01
The Takagi-Taupin theory is extended by synthesizing it with the eikonal theory in a unified space-time approach based upon microscopic electromagnetism. The principal goal is the description of X-ray diffraction in a crystal undergoing subpicosecond and few-femtosecond changes.
The Landau-de Gennes theory of nematic liquid crystals: Uniaxiality versus Biaxiality
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.
Microscopic Theory of Blue Phases Ⅰ and Ⅱ of Liquid Crystal
Institute of Scientific and Technical Information of China (English)
LIU Jian-Jun; YANG Guo-Chen; SHEN Man
2004-01-01
The microscopic theory of the blue phases of chiral liquid crystal is proposed. Beginning with the potential between two molecules, by using the cell model of liquid, applying statistical physical method, the distribution function and the free energy of the system are obtained. By using variational approach and zero-order approximation, the differential equation that the order parameter tensor of the blue phase can satisfy is obtained. Then we change the differential equation to the eigenequation problem in quantum mechanics. Considering the symmetry of the blue phases,the order parameter tensors of blue phases Ⅰ and Ⅱ can be made up of the eigenvectors. Our results are the same as the results of Ginzberg-Landau's phenomenological theory. The parameters in the order parameter tensors that we calculate in the located system are close to the predecessors' results.
Microscopic Theory of Blue Phases Ⅰ and Ⅱ of Liquid Crystal
Institute of Scientific and Technical Information of China (English)
LIUJian-Jun; YANGGuo-Chen; SHENMan
2004-01-01
The microscopic theory of the blue phases of chiral liquid crystal is proposed. Beginning with the potential between two molecules, by using the cell model of liquid, applying statistical physical method, the distribution function and the free energy of the system are obtained. By using variational approach and zero-order approximation, the differential equation that the order parameter tensor of the blue phase can satisfy is obtained. Then we change the differential equation to the eigenequation problem in quantum mechanics. Considering the symmetry of the blue phases, the order parameter tensors of blue phases Ⅰ and Ⅱ can be made up of the eigenvectors. Our results are the same as the results of Ginzberg-Landau's phenomenological theory. The parameters in the order parameter tensors that we calculate in the located system are close to the predecessors' results.
Symmetry of Uniaxial Global Landau--de Gennes Minimizers in the Theory of Nematic Liquid Crystals
Henao, Duvan
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.
Energy Technology Data Exchange (ETDEWEB)
Maeta, Takahiro [Graduate School of System Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); GlobalWafers Japan Co., Ltd., Higashikou, Seirou-machi, Kitakanbara-gun, Niigata 957-0197 (Japan); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)
2014-08-21
Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.
Plasticity in older adults' theory of mind performance: the impact of motivation.
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.
Local defects are always neutral in the Thomas-Fermi-von Weisz\\"acker theory of crystals
Cancès, Eric
2010-01-01
The aim of this article is to propose a mathematical model describing the electronic structure of crystals with local defects in the framework of the Thomas-Fermi-von Weizs\\"acker (TFW) theory. The approach follows the same lines as that used in {\\it E. Canc\\`es, A. Deleurence and M. Lewin, Commun. Math. Phys., 281 (2008), pp. 129--177} for the reduced Hartree-Fock model, and is based on thermodynamic limit arguments. We prove in particular that it is not possible to model charged defects within the TFW theory of crystals. We finally derive some additional properties of the TFW ground state electronic density of a crystal with a local defect, in the special case when the host crystal is modelled by a homogeneous medium.
Institute of Scientific and Technical Information of China (English)
LUO Zu-jiang; ZENG Feng
2011-01-01
The land subsidence due to groundwater exploitation has an obvious hysteretic nature with respect to the decrease of the under groundwater level,and the uneven settlement often causes ground fissures.To study these important features,a visco-elastic plastic constitutive relationship with consideration of the coupling of seepage and soil deformation is proposed,and a finite element model with variable coefficients based on the Biot's consolidation theory is built.With the groundwater exploitation and the land subsidence control in Cangzhou City,Hebei Province as an example,the variations of the under groundwater level and the development of the land subsidence due to the groundwater exploitation are simulated and ground fissures are predicted by the horizontaldisplacement calculation.The results show that the lag time between the land subsidence and the under groundwater level descent is about a month,and the simulated results of fissures agree well with the observed data.The model can well reveal the characterization of the interaction between the land subsidence and the groundwater exploitation.
Theory of crystal field states for heavy rare-earth impurities in MgB sub 2
Welsch, F; Faehnle, M
2002-01-01
For isolated rare-earth impurities substituting for Mg atoms in the superconductor MgB sub 2 the crystal field parameters are calculated by the ab initio density functional electron theory with constraints for the 4f charge and spin density. The crystal field parameter A sub 6 sup 6 is extremely small due to the structure and bonding properties of MgB sub 2 , and therefore the crystal field levels are nearly exclusively determined by one magnetic quantum number M. Implications for the pair-breaking mechanism of the superconductivity in MgB sub 2 are discussed.
Magnetic field response of NaCl:Eu crystal plasticity due to spin-dependent Eu2+ aggregation
Morgunov, R. B.; Buchachenko, A. L.
2010-07-01
Magnetic field impulse (7 T amplitude 10 ms duration) was found to affect microhardness of NaCl:Eu crystals at room temperature. Dimers (pairs of Eu2+ paramagnetic ions) were shown to be responsible for the crystal softening induced by magnetic field. Theoretical treatment of the magnetoplastic effect based on the spin dependence of processes resulting in transformation of the dimers in crystals is developed and applied to the description of the long-term magnetic memory. Activation energies of the dimer formation, E1=0.23±0.04eV and decomposition, E2=0.33±0.06eV were extracted from thermoactivation analysis of magnetic field controlled Eu2+ aggregation in 77-473 K temperature range.
Directory of Open Access Journals (Sweden)
Oak J.J.
2017-06-01
Full Text Available The newly designed Ti-based bulk metallic glass (BMG in which case of fracture behavior was observed 1990MPa to compressive strength with a wide plastic deformation around 7% after process of elastic deformation. This phenomenon can be compared with those of Ti-based alloys and other Ti-based BMGs and indicates high potential to be applied in use. It was evaluated the Ti-based BMG for thermal stability that the reduced glass parameters, ΔTx, Trg and γ, are 79K, 0.50 and 0.38, respectively. In addition, it reveals high activation energies for crystallization in which are estimated to Ex1 = 291.77 ±9.71 kJ/mol, Ex2 = 588.77 ±28.88 kJ/mol and Ex3 = 330.26 ±3.61 kJ/mol on kissinger plotting in this study.
DEFF Research Database (Denmark)
Abdolvand, Hamidreza; Majkut, Marta; Oddershede, Jette
2015-01-01
-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...... 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......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...
Directory of Open Access Journals (Sweden)
J. Bial
2013-04-01
Full Text Available We examine the microfabric development in high-pressure, low-temperature metamorphic serpentinite mylonites exposed in the Erro-Tobbio Unit (Voltri Massif, Italy using polarization microscopy and electron microscopy (SEM/EBSD, EMP. The mylonites are derived from mantle peridotites, were serpentinized at the ocean floor and underwent high pressure metamorphism during Alpine subduction. They contain diopside and olivine porphyroclasts embedded in a fine-grained matrix essentially consisting of antigorite. The porphyroclasts record brittle and crystal-plastic deformation of the original peridotites in the upper mantle at stresses of a few hundred MPa. After the peridotites became serpentinized, deformation occurred mainly by dissolution-precipitation creep resulting in a foliation with flattened olivine grains at phase boundaries with antigorite, crenulation cleavages and olivine and antigorite aggregates in strain shadows next to porphyroclasts. It is suggested that the fluid was provided by dehydration reactions of antigorite forming olivine and enstatite during subduction and prograde metamorphism. At sites of stress concentration around porphyroclasts antigorite reveals an associated SPO and CPO, characteristically varying grain sizes and sutured grain boundaries, indicating deformation by dislocation creep. Stresses were probably below a few tens of MPa in the serpentinites, which was not sufficiently high to allow for crystal-plastic deformation of olivine at conditions at which antigorite is stable. Accordingly, any intragranular deformation features of the newly precipitated olivine in strain shadows are absent. The porphyroclast microstructures are not associated with the microstructures of the mylonitic matrix, but are inherited from an independent earlier deformation. The porphyroclasts record a high-stress deformation in the upper mantle of the oceanic lithosphere probably related to rifting processes, whereas the antigorite matrix
Lmai, F.; Moubah, R.; Amiri, A. El.; Boudali, A.; Hlil, E. K.; Lassri, H.
2017-01-01
Using UV-visible, photoluminescence, electrical measurements and ab-initio calculations, we study the effect of introduced dislocations on the optical and electrical properties in Cd0.96Zn0.04Te crystals. To generate dislocations, a plastic deformation on the Cd(111) and Te (1 bar 1 bar 1 bar) faces was induced. It is shown that the plastic deformation results in: i) a decrease in Zn concentration in the deformed regions, which is higher on the Cd face, ii) decrease in the band gap energy, iii) an increase of acceptor concentration, and iv) the leakage current is higher on the Te face. Calculation of barrier height has led to identify the dominant defect, which is the complex Cd vacancies, acceptor center [VCd, ACd] on the Cd face and VTe on the Te side, respectively. Electronic structure calculations based on full potential linearized augmented plane waves (FPLAPW) method were performed as well and have shown that the optical band gap energy decrease upon deformation can be understood by the decrease in Zn content in the deformed regions.
Liang, Yulong; Jiang, Shuyong; Zhang, Yanqiu; Zhao, Yanan; Sun, Dong; Zhao, Chengzhi
2017-04-01
Crystal plastic finite element method (CPFEM) is used to simulate microstructural evolution, texture evolution and macroscopic stress-strain response of polycrystalline NiTiFe shape memory alloy (SMA) with B2 austenite phase during compression deformation. A novel two-dimensional polycrystalline finite element model based on electron back-scattered diffraction (EBSD) experiment data is developed to represent virtual grain structures of polycrystalline NiTiFe SMA. In the present study, CPFEM plays a significant role in predicting texture evolution and macroscopic stress-strain response of NiTiFe SMA during compression deformation. The simulated results are in good agreement with the experimental ones. It can be concluded that intragranular and intergranular strain heterogeneities are of great importance in guaranteeing plastic deformation compatibility of NiTiFe SMA. CPFEM is able to capture the evolution of grain boundaries with various misorientation angles for NiTiFe SMA subjected to the various compression deformation degrees. During uniaxial compression of NiTiFe SMA, the microstructure evolves into high-energy substructure and consequently the well-defined subgrains are formed. Furthermore, the grain boundaries and the subgrain boundaries are approximately aligned with the direction in which metal flows.
Theory of Pulsed Four-Wave-Mixing in One-dimensional Silicon Photonic Crystal Slab Waveguides
Lavdas, Spyros
2015-01-01
We present a comprehensive theoretical analysis and computational study of four-wave mixing (FWM) of optical pulses co-propagating in one-dimensional silicon photonic crystal waveguides (Si-PhCWGs). Our theoretical analysis describes a very general set-up of the interacting optical pulses, namely we consider nondegenerate FWM in a configuration in which at each frequency there exists a superposition of guiding modes. We incorporate in our theoretical model all relevant linear optical effects, including waveguide loss, free-carrier (FC) dispersion and FC absorption, nonlinear optical effects such as self- and cross-phase modulation (SPM, XPM), two-photon absorption (TPA), and cross-absorption modulation (XAM), as well as the coupled dynamics of FCs and optical field. In particular, our theoretical analysis based on the coupled-mode theory provides rigorously derived formulae for linear dispersion coefficients of the guiding modes, linear coupling coefficients between these modes, as well as the nonlinear waveg...
Molecular field theory for nematic liquid crystal film with finite layers
Institute of Scientific and Technical Information of China (English)
Zhang Zhi-Dong; Li Jing; Wei Huai-Peng
2005-01-01
The nematic liquid crystal film composed of n molecular layers is studied based upon a spatially anisotropic pair potential, which reproduces approximately the elastic free energy density. On condition that the system has perfect nematic order, as in the Lebwohl-Lasher model, the director in the film is isotropic. The effect of the temperature is investigated by means of molecular field theory. Some new results are obtained. Firstly, symmetry breaking takes place when taking account of the temperature, and the state with the director along the normal of the film has the lowest free energy. Secondly, the N-I phase transition temperature increases as an effect of finite sizes instead of decreasing as in the Lebwohl-Lasher model. Thirdly, the nematic order is induced in the layers near the surface in the isotropic phase.
Oxygen vacancy in N-doped Cu2O crystals:A density functional theory study
Institute of Scientific and Technical Information of China (English)
Li Min; Zhang Jun-Ying; Zhang Yue; Wang Tian-Min
2012-01-01
The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory.The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure.In N anion-doped Cu2O,some N 2p states overlap and mix with the O 2p valence band,leading to a slight narrowing of band gap compared with the undoped Cu2O.However,it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.
Rajavel, A.; Aditya Prasad, A.; Jeyakumar, T.
2017-02-01
The structural features of conformational isomerism in 4-isopropylbenzylidine thiophene-2-carbohydrazide (ITC) polymorphs have been investigated to conquer distinguishable strong Nsbnd H⋯O and weak Csbnd H⋯S hydrogen bond interactions. The single crystals were grown at constant temperature and have characterized by density functional theory computations using B3LYP method by 3-21G basis set. The conformational isomers of ITC were compared and spectroscopically characterized by FT-IR and Raman spectroscopy. The bulk phases were studied by the powder X-ray diffraction patterns. External morphology of ITC was discussed using scanning electron microscopic and transmission electron microscopic studies. Comparisons between various types of intermolecular interactions in the two polymorphic forms have been quantified via Fingerprint and Hirshfeld surface analysis. DFT computations were used to illustrate molecular electrostatic potential, HOMO-LUMO, mulliken atomic charges and electron density of states.
A sublinear-scaling approach to density-functional-theory analysis of crystal defects
Ponga, M.; Bhattacharya, K.; Ortiz, M.
2016-10-01
We develop a sublinear-scaling method, referred to as MacroDFT, for the study of crystal defects using ab-initio Density Functional Theory (DFT). The sublinear scaling is achieved using a combination of the Linear Scaling Spectral Gauss Quadrature method (LSSGQ) and a Coarse-Graining approach (CG) based on the quasi-continuum method. LSSGQ reformulates DFT and evaluates the electron density without computing individual orbitals. This direct evaluation is possible by recourse to Gaussian quadrature over the spectrum of the linearized Hamiltonian operator. Furthermore, the nodes and weights of the quadrature can be computed independently for each point in the domain. This property is exploited in CG, where fields of interest are computed at selected nodes and interpolated elsewhere. In this paper, we present the MacroDFT method, its parallel implementation and an assessment of convergence and performance by means of test cases concerned with point defects in magnesium.
A novel real space scattering theory: efficient characterization of colloidal crystals
Energy Technology Data Exchange (ETDEWEB)
Cabrillo, C; Capitan, M J [Instituto de Estructura de la Materia, CSIC, Serrano 123, E-28006 Madrid (Spain); Enciso, E; Cabanas, A [Facultad de Ciencias Quimicas, Departamento de Quimica Fisica I, Universidad Complutense, E-28040, Madrid (Spain); Torralvo, M J [Facultad de Ciencias QuImicas, Departamento de Quimica Inorganica, Universidad Complutense, E-28040, Madrid (Spain); Alvarez, J [Departamento de Fisica de la Materia Condensada, Facultad de Ciencias, Universidad Autonoma de Madrid, Fco. Tomas y Valiente 7, E-28049, Madrid (Spain); Bermejo, F J, E-mail: ccabrilo@foton0.iem.csic.e [Instituto de Estructura de la Materia, Unidad Asociada CSIC, Facultad de Ciencia y TecnologIa, Universidad del PaIs Vasco / EHU, P. Box 644, E-48080, Bilbao (Spain)
2010-10-01
Recent advances in self-organized 3D ordered structures of submicron particles as colloidal crystals demand a precise quantitative characterization of the produced nano-structures. Small angle scattering is the technique of choice for such a task but a comprehensive quantitative modeling of the measurements is far from being straightforward. We have developed a theory based in the pair distances distribution which take into the account orientational, positional and staking disorder as well as finite size effects. We show also how the radial scattering length density of the constituent particles, essential for a comprehensive modeling of the experimental data, can be estimated from the position of the form factor local minima. The results reduce to sums of analytical functions over the distribution of pair distances and as such, are suitable for easy (automatic) parallelization.
Composite Fermion Theory for the Fractional Quantum Hall Wigner Crystal State
Narevich, Romanas; Murthy, Ganpathy; Fertig, Herbert
2000-03-01
The low filling fraction Quantum Hall Effect is reexamined using the recent hamiltonian composite fermion theory developed by Shankar and Murthy [SM] (R. Shankar and G. Murthy, Phys. Rev. Lett. 79), 4437, (1997); G. Murthy and R. Shankar, Chapter 4 of "Composite Fermions", O. Heinonen, Ed. (World Scientific, Teaneck, NJ, 1998).. Previous studies have either concentrated on Wigner crystal states of electrons in the Hartree-Fock approximation (D. Yoshioka and H. Fukuyama, J. Phys. Soc. Japan 47), 394 (1979); D. Yoshioka and P. A. Lee, Phys. Rev. B 27, 4986 (1983); A. H. MacDonald, Phys. Rev. B 30, 4392 (1984); R. Cote and A. H. MacDonald, Phys. Rev. B 44, 8759 (1991). or studied correlated crystal states numerically (P. K. Lam and S. M. Girvin, Phys. Rev. B 30), 473 (1984); H. Yi and H. A. Fertig, Phys. Rev. B, 58, 4019 (1998).. Using the new SM approach we study the correlated states as Hartree-Fock states of composite fermions, which is known to work reasonably well for translationally invariant composite fermion states. We present the calculation of the gaps for the stable states that we found as well as the dispersion relations of the collective modes.
Becker, C.; Wyss, P.; Eisenhauer, D.; Probst, J.; Preidel, V.; Hammerschmidt, M.; Burger, S.
2014-07-01
Crystalline silicon photonic crystal slabs are widely used in various photonics applications. So far, the commercial success of such structures is still limited owing to the lack of cost-effective fabrication processes enabling large nanopatterned areas (>> 1 cm2). We present a simple method for producing crystalline silicon nanohole arrays of up to 5 × 5 cm2 size with lattice pitches between 600 and 1000 nm on glass and flexible plastic substrates. Exclusively up-scalable, fast fabrication processes are applied such as nanoimprint-lithography and silicon evaporation. The broadband light trapping efficiency of the arrays is among the best values reported for large-area experimental crystalline silicon nanostructures. Further, measured photonic crystal resonance modes are in good accordance with light scattering simulations predicting strong near-field intensity enhancements greater than 500. Hence, the large-area silicon nanohole arrays might become a promising platform for ultrathin solar cells on lightweight substrates, high-sensitive optical biosensors, and nonlinear optics.
Becker, C; Wyss, P; Eisenhauer, D; Probst, J; Preidel, V; Hammerschmidt, M; Burger, S
2014-07-30
Crystalline silicon photonic crystal slabs are widely used in various photonics applications. So far, the commercial success of such structures is still limited owing to the lack of cost-effective fabrication processes enabling large nanopatterned areas (≫ 1 cm(2)). We present a simple method for producing crystalline silicon nanohole arrays of up to 5 × 5 cm(2) size with lattice pitches between 600 and 1000 nm on glass and flexible plastic substrates. Exclusively up-scalable, fast fabrication processes are applied such as nanoimprint-lithography and silicon evaporation. The broadband light trapping efficiency of the arrays is among the best values reported for large-area experimental crystalline silicon nanostructures. Further, measured photonic crystal resonance modes are in good accordance with light scattering simulations predicting strong near-field intensity enhancements greater than 500. Hence, the large-area silicon nanohole arrays might become a promising platform for ultrathin solar cells on lightweight substrates, high-sensitive optical biosensors, and nonlinear optics.
... Surgery? A Week of Healthy Breakfasts Shyness Plastic Surgery KidsHealth > For Teens > Plastic Surgery Print A A ... forehead lightened with a laser? What Is Plastic Surgery? Just because the name includes the word "plastic" ...
The radial-hedgehog solution in Landau–de Gennes' theory for nematic liquid crystals
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.
A Numerical Study of Localized Plastic Deformation in Polycrystals
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
A finite element formulation which derives constitutive responsefrom crystal plasticity theory was used to examine localized deformation in fcc polycrystals. The polycrystal model was an idealized planar array of 22 hexagonal grains. The constitutive description used is based on a finite strain kinematical theory that accounts for lattice rotations. Formation of shear bands was successfully modeled in both single crystal and polycrystals. Stress and strain distribution around triple junctions was also analyzed. Results show the distributions of stresses and strains are distinctly inhomogeneous. Stress and strain fields across grain boundaries are highly discontinuous.However, this discontinuity will be restrained when shear bands are fully developed.
Yang, Yi; Peng, Chao; Liang, Yong; Li, Zhengbin; Noda, Susumu
2014-08-01
A general coupled-wave theory is presented for the guided resonance in photonic crystal (PhC) slabs with TM-like polarization. Numerical results based on our model are presented with finite-difference time-domain validations. The proposed analysis facilitates comprehensive understanding of the physics of guided resonance in PhC slabs and provides guidance for its applications.
DEFF Research Database (Denmark)
van de Streek, Jacco; Neumann, Marcus A
2014-01-01
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.......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...... 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...
Terekhina, A. I.; Plekhov, O. A.; Kostina, A. A.; Susmel, L.
2017-06-01
The problem of determining the strength of engineering structures, considering the effects of the non-local fracture in the area of stress concentrators is a great scientific and industrial interest. This work is aimed on modification of the classical theory of critical distance that is known as a method of failure prediction based on linear-elastic analysis in case of elasto-plastic material behaviour to improve the accuracy of estimation of lifetime of notched components. Accounting plasticity has been implemented with the use of the Simplified Johnson-Cook model. Mechanical tests were carried out using a 300 kN electromechanical testing machine Shimadzu AG-X Plus. The cylindrical un-notched specimens and specimens with stress concentrators of titanium alloy Grade2 were tested under tensile loading with different grippers travel speed, which ensured several orders of strain rate. The results of elasto-plastic analyses of stress distributions near a wide variety of notches are presented. The results showed that the use of the modification of the TCD based on elasto-plastic analysis gives us estimates falling within an error interval of ±5-10%, that more accurate predictions than the linear elastic TCD solution. The use of an improved description of the stress-strain state at the notch tip allows introducing the critical distances as a material parameter.
2006-09-01
polycrystalline WHA specimens on the response under combined compressive -shear loading and found that a certain degree of pre-twisting of the...conducted via isostatic pressing and sintering of a mixture of W, Ni, and Fe powders, followed by annealing to remove absorbed hydrogen and then possible...this ‘‘stored energy of cold work’’ can be viewed as an extension to finite crystal plasticity theory of the macroscopic, linearized elastic–plastic
Gurney, Kevin; Humphries, Mark D.; Redgrave, Peter
2015-01-01
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 t...
Directory of Open Access Journals (Sweden)
Maximiliano Rapanelli
Full Text Available The plasticity in the medial Prefrontal Cortex (mPFC of rodents or lateral prefrontal cortex in non human primates (lPFC, plays a key role neural circuits involved in learning and memory. Several genes, like brain-derived neurotrophic factor (BDNF, cAMP response element binding (CREB, Synapsin I, Calcium/calmodulin-dependent protein kinase II (CamKII, activity-regulated cytoskeleton-associated protein (Arc, c-jun and c-fos have been related to plasticity processes. We analysed differential expression of related plasticity genes and immediate early genes in the mPFC of rats during learning an operant conditioning task. Incompletely and completely trained animals were studied because of the distinct events predicted by our computational model at different learning stages. During learning an operant conditioning task, we measured changes in the mRNA levels by Real-Time RT-PCR during learning; expression of these markers associated to plasticity was incremented while learning and such increments began to decline when the task was learned. The plasticity changes in the lPFC during learning predicted by the model matched up with those of the representative gene BDNF. Herein, we showed for the first time that plasticity in the mPFC in rats during learning of an operant conditioning is higher while learning than when the task is learned, using an integrative approach of a computational model and gene expression.
2012-01-01
Sequence homology indicates the existence of three human cytosolic acyl protein thioesterases, including APT1 that is known to depalmitoylate H- and N-Ras. One of them is the lysophospholipase-like 1 (LYPLAL1) protein that on the one hand is predicted to be closely related to APT1 but on the other hand might also function as a potential triacylglycerol lipase involved in obesity. However, its role remained unclear. The 1.7 Å crystal structure of LYPLAL1 reveals a fold very similar to APT1, as...
Theory of vibrational cooling in molecular crystals: Application to crystalline naphthalene
Hill, Jeffrey R.; Dlott, Dana D.
1988-07-01
The process of vibrational cooling (VC) is theoretically investigated in the molecular crystal naphthalene. Specificially we consider the process where a highly excited vibration cools by emitting lower energy vibrations (vibrational relaxation, or VR) and phonons. We also consider the subsequent cooling of emitted optic phonons by emission of acoustic phonons. Using previously determined vibrational lifetimes [J. R. Hill et al., J. Chem. Phys. 88, 949 (1988)], a consistent transition rate matrix is obtained which describes VR of all vibrations and optic phonons at all temperatures. Then a Master equation is solved numerically to obtain the time dependent vibrational populations of all states following impulse excitation of a high frequency vibration. These results are compared to a previously derived analytic model for VC in molecular crystals [J. R. Hill and D. D. Dlott, J. Chem. Phys. 89, 830 (1988)]. In that theory, which is shown to be in good agreement with the naphthalene calculation, the excess vibrational excitation moves to lower energy states and broadens as time increases. The motion toward lower energy states is described by a temperature independent ``vibrational velocity'' (emitted energy per unit time). In naphthalene, the vibrational velocity is V0 ≊9 cm-1 /ps. The VC process occurs on a time scale as much as an order of magnitude longer than an individual VR step. Although VR is highly temperature dependent, VC is not. The VC calculations are used to predict the decay from the initial state, the time dependent populations of transient vibrational excitations, and the return to the vibrationless ground state. All these quantities are directly related to experimental observables such as incoherent anti-Stokes Raman scattering and hot luminescence.
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
Step density waves on growing vicinal crystal surfaces - Theory and experiment
Ranguelov, Bogdan; Müller, Pierre; Metois, Jean-Jacques; Stoyanov, Stoyan
2017-01-01
The Burton, Cabrera and Frank (BCF) theory plays a key conceptual role in understanding and modeling the crystal growth of vicinal surfaces. In BCF theory the adatom concentration on a vicinal surface obeys to a diffusion equation, generally solved within quasi-static approximation where the adatom concentration at a given distance x from a step has a steady state value n (x) . Recently, we show that going beyond this approximation (Ranguelov and Stoyanov, 2007) [6], for fast surface diffusion and slow attachment/detachment kinetics of adatoms at the steps, a train of fast-moving steps is unstable against the formation of steps density waves. More precisely, the step density waves are generated if the step velocity exceeds a critical value related to the strength of the step-step repulsion. This theoretical treatment corresponds to the case when the time to reach a steady state concentration of adatoms on a given terrace is comparable to the time for a non-negligible change of the step configuration leading to a terrace adatom concentration n (x , t) that depends not only on the terrace width, but also on its "past width". This formation of step density waves originates from the high velocity of step motion and has nothing to do with usual kinetic instabilities of step bunching induced by Ehrlich-Schwoebel effect, surface electromigration and/or the impact of impurities on the step rate. The so-predicted formation of step density waves is illustrated by numerical integration of the equations for step motion. In order to complete our previous theoretical treatment of the non-stationary BCF problem, we perform an in-situ reflection electron microscopy experiment at specific temperature interval and direction of the heating current, in which, for the first time, the step density waves instability is evidenced on Si(111) surface during highest possible Si adatoms deposition rates.
Theory of pulsed four-wave mixing in one-dimensional silicon photonic crystal slab waveguides
Lavdas, Spyros; Panoiu, Nicolae C.
2016-03-01
We present a comprehensive theoretical analysis and computational study of four-wave mixing (FWM) of optical pulses co-propagating in one-dimensional silicon photonic crystal waveguides (Si-PhCWGs). Our theoretical analysis describes a very general setup of the interacting optical pulses, namely we consider nondegenerate FWM in a configuration in which at each frequency there exists a superposition of guiding modes. We incorporate in our theoretical model all relevant linear optical effects, including waveguide loss, free-carrier (FC) dispersion and FC absorption, nonlinear optical effects such as self- and cross-phase modulation (SPM, XPM), two-photon absorption (TPA), and cross-absorption modulation (XAM), as well as the coupled dynamics of free-carriers FCs and optical field. In particular, our theoretical analysis based on the coupled-mode theory provides rigorously derived formulas for linear dispersion coefficients of the guiding modes, linear coupling coefficients between these modes, as well as the nonlinear waveguide coefficients describing SPM, XPM, TPA, XAM, and FWM. In addition, our theoretical analysis and numerical simulations reveal key differences between the characteristics of FWM in the slow- and fast-light regimes, which could potentially have important implications to the design of ultracompact active photonic devices.
Liao, Kristine; Fiorin, Vittorio; Gunn, David S D; Jenkins, Stephen J; King, David A
2013-03-21
Using single-crystal adsorption calorimetry (SCAC) and density functional theory (DFT), the interaction of carbon monoxide on fcc Co{110} is reported for the first time. The results indicate that adsorption is consistent with molecular chemisorption at all coverages. The initial heat of adsorption of 140 kJ mol(-1) is found in the range of heat values calorimetrically measured on other ferromagnetic metal surfaces, such as nickel and iron. DFT adsorption energies are in good agreement with the experimental results, and comparison between SCAC and DFT for CO on other ferromagnetic surfaces is made. The calculated dissociation barrier of 2.03 eV implies that dissociation at 300 K is unlikely even at the lowest coverage. At high coverages during the adsorption-desorption steady state regime, a pre-exponential factor for CO desorption of 1.2 × 10(17) s(-1) is found, implying a localised molecular adsorbed state prior to desorption in contrast to what we found with Ni surfaces. This result highlights the importance of the choice of the pre-exponential factor in evaluating the activation energy for desorption.
Continuum theory of defects - Structural-analytical mechanics of materials
Likhachev, V. A.; Volkov, A. E.; Shudegov, V. E.
The fundamental concepts of the continuum theory of defects in crystals are examined including dislocations, disclinations, and planar defects. The principal plastic characteristics of materials are then calculated using these concepts. Elements of deformation theory for piecewise inhomogeneous bodies with a structural hierarchy and phase transformations are examined. The nature of the amorphous state is discussed.
Directory of Open Access Journals (Sweden)
Bracher Andreas
2004-03-01
Full Text Available Abstract Background Intracellular membrane fusion processes are mediated by the spatial and temporal control of SNARE complex assembly that results in the formation of a four-helical bundle, composed of one vesicle SNARE and three target membrane SNARE polypeptide chains. Syntaxins are essential t-SNAREs and are characterized by an N-terminal Habc domain, a flexible linker region, a coiled-coil or SNARE motif and a membrane anchor. The N-terminal Habc domain fulfills important regulatory functions while the coiled-coil motif, present in all SNAREs, is sufficient for SNARE complex formation, which is thought to drive membrane fusion. Results Here we report the crystal structure of the Habc domain of neuronal syntaxin from the squid Loligo pealei, s-syntaxin. Squid Habc crystallizes as a dimer and the monomer structure consists of a three-helical bundle. One molecule is strikingly similar to mammalian syntaxin 1A while the second one shows a structural deviation from the common fold in that the C-terminal part of helix C unwinds and adopts an extended conformation. Conclusion Conservation of surface residues indicates that the cytosolic part of s-syntaxin can adopt an auto-inhibitory closed conformation that may bind squid neuronal Sec1, s-Sec1, in the same manner as observed in structure of the rat nSec1/syntaxin 1A complex. Furthermore, despite the overall structural similarity, the observed changes at the C-terminus of one molecule indicate structural plasticity in neuronal syntaxin. Implications of the structural conservation and the changes are discussed with respect to potential Habc domain binding partners such as Munc13, which facilitates the transition from the closed to the open conformation.
Diehl, Martin; Groeber, Michael; Haase, Christian; Molodov, Dmitri A.; Roters, Franz; Raabe, Dierk
2017-03-01
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.
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.
Atkison, James H; Parnham, Stuart; Marcotte, William R; Olsen, Shaun K
2016-09-02
Spider dragline silk is a natural polymer harboring unique physical and biochemical properties that make it an ideal biomaterial. Artificial silk production requires an understanding of the in vivo mechanisms spiders use to convert soluble proteins, called spidroins, into insoluble fibers. Controlled dimerization of the spidroin N-terminal domain (NTD) is crucial to this process. Here, we report the crystal structure of the Nephila clavipes major ampullate spidroin NTD dimer. Comparison of our N. clavipes NTD structure with previously determined Euprosthenops australis NTD structures reveals subtle conformational alterations that lead to differences in how the subunits are arranged at the dimer interface. We observe a subset of contacts that are specific to each ortholog, as well as a substantial increase in asymmetry in the interactions observed at the N. clavipes NTD dimer interface. These asymmetric interactions include novel intermolecular salt bridges that provide new insights into the mechanism of NTD dimerization. We also observe a unique intramolecular "handshake" interaction between two conserved acidic residues that our data suggest adds an additional layer of complexity to the pH-sensitive relay mechanism for NTD dimerization. The results of a panel of tryptophan fluorescence dimerization assays probing the importance of these interactions support our structural observations. Based on our findings, we propose that conformational selectivity and plasticity at the NTD dimer interface play a role in the pH-dependent transition of the NTD from monomer to stably associated dimer as the spidroin progresses through the silk extrusion duct.
Consciousness and neural plasticity
DEFF Research Database (Denmark)
In contemporary consciousness studies the phenomenon of neural plasticity has received little attention despite the fact that neural plasticity is of still increased interest in neuroscience. We will, however, argue that neural plasticity could be of great importance to consciousness studies....... If consciousness is related to neural processes it seems, at least prima facie, that the ability of the neural structures to change should be reflected in a theory of this relationship "Neural plasticity" refers to the fact that the brain can change due to its own activity. The brain is not static but rather...... the relation between consciousness and brain functions. If consciousness is connected to specific brain structures (as a function or in identity) what happens to consciousness when those specific underlying structures change? It is therefore possible that the understanding and theories of neural plasticity can...
de Lasson, Jakob Rosenkrantz; Kristensen, Philip Trøst; Mørk, Jesper; Gregersen, Niels
2015-12-15
We present and validate a semianalytical 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 nontrivial 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.
Ong, Zhun-Yong; Cai, Yongqing; Zhang, Gang
2016-10-01
We present a theory of the phononic thermal (Kapitza) resistance at the interface between graphene or another single-layer two-dimensional (2D) crystal (e.g., MoS2) and a flat substrate, based on a modified version of the cross-plane heat transfer model by Persson, Volokitin, and Ueba [J. Phys.: Condens. Matter 23, 045009 (2011), 10.1088/0953-8984/23/4/045009]. We show how intrinsic flexural phonon damping is necessary for obtaining a finite Kapitza resistance and also generalize the theory to encased single-layer 2D crystals with a superstrate. We illustrate our model by computing the thermal boundary conductance (TBC) for bare and SiO2-encased single-layer graphene and MoS2 on a SiO2 substrate, using input parameters from first-principles calculation. The estimated room temperatures TBC for bare (encased) graphene and MoS2 on SiO2 are 34.6 (105) and 3.10 (5.07) MWK -1m-2 , respectively. The theory predicts the existence of a phonon frequency crossover point, below which the low-frequency flexural phonons in the bare 2D crystal do not dissipate energy efficiently to the substrate. We explain within the framework of our theory how the encasement of graphene with a top SiO2 layer introduces new low-frequency transmission channels, which significantly reduce the graphene-substrate Kapitza resistance. We emphasize that the distinction between bare and encased 2D crystals must be made in the analysis of cross-plane heat dissipation to the substrate.
Zhang, Tiantian; Jiang, Jun; Britton, Ben; Shollock, Barbara; Dunne, Fionn
2016-05-01
A crystal plasticity finite-element model, which explicitly and directly represents the complex microstructures of a non-metallic agglomerate inclusion within polycrystal nickel alloy, has been developed to study the mechanistic basis of fatigue crack nucleation. The methodology is to use the crystal plasticity model in conjunction with direct measurement at the microscale using high (angular) resolution-electron backscatter diffraction (HR-EBSD) and high (spatial) resolution-digital image correlation (HR-DIC) strain measurement techniques. Experimentally, this sample has been subjected to heat treatment leading to the establishment of residual (elastic) strains local to the agglomerate and subsequently loaded under conditions of low cyclic fatigue. The full thermal and mechanical loading history was reproduced within the model. HR-EBSD and HR-DIC elastic and total strain measurements demonstrate qualitative and quantitative agreement with crystal plasticity results. Crack nucleation by interfacial decohesion at the nickel matrix/agglomerate inclusion boundaries is observed experimentally, and systematic modelling studies enable the mechanistic basis of the nucleation to be established. A number of fatigue crack nucleation indicators are also assessed against the experimental results. Decohesion was found to be driven by interface tensile normal stress alone, and the interfacial strength was determined to be in the range of 1270-1480 MPa.
Wunschel, Markus; Dinnebier, Robert E; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander
2003-02-01
The crystal structures of tert-butyl-tris(trimethylsilyl)silane, Si[C(CH(3))(3)](1)[Si(CH(3))(3)](3) (Bu1), and di-tert-butyl-bis(trimethylsilyl)silane, Si[C(CH(3))(3)](2)[Si(CH(3))(3)](2) (Bu2), at room temperature and at 105 K have been determined by X-ray powder diffraction; the high-pressure behavior for pressures between 0 and 5 GPa is reported. The room-temperature structures have cubic Fm3m symmetry (Z = 4) with a = 13.2645 (2) A, V = 2333.87 (4) A(3) for Bu1 and a = 12.9673 (1) A, V = 2180.46 (3) A(3) for Bu2. The molecules are arranged in a cubic close packing (c.c.p.) and exhibit at least 48-fold orientational disorder. Upon cooling both compounds undergo a first-order phase transition at temperatures T(c) = 230 (5) K (Bu1) and T(c) = 250 (5) K (Bu2) into monoclinic structures with space group P2(1)/n. The structures at 105 K have a = 17.317 (1), b = 15.598 (1), c = 16.385 (1) A, gamma = 109.477 (4) degrees, V = 4172.7 (8) A(3) and Z = 8 for Bu1and a = 17.0089 (9), b = 15.3159 (8), c = 15.9325 (8) A, gamma = 110.343 (3) degrees, V = 3891.7 (5) A(3) and Z = 8 for Bu2. The severe disorder of the room-temperature phase is significantly decreased and only a two- or threefold rotational disorder of the molecules remains at 105 K. First-order phase transitions have been observed at pressures of 0.13-0.28 GPa for Bu1 and 0.20-0.24 GPa for Bu2. The high-pressure structures are isostructural to the low-temperature structures. The pressure dependencies of the unit-cell Volumes were fitted with Vinet equations of state and the bulk moduli were obtained. At still higher pressures further anomalies in the pressure dependencies of the lattice parameters were observed. These anomalies are explained as additional disorder-order phase transitions.
Numerical modelling of micro-machining of f.c.c. single crystal: Influence of strain gradients
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.
Plasticity and creep of metals
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.
Parametric X-ray radiation in crystals theory, experiments and applications
Baryshevsky, Vladimir G; Ulyanenkov, Alexander P
2005-01-01
This systematic and comprehensive monograph is devoted to parametric X-ray radiation (PXR). This radiation is generated by the motion of electrons inside a crystal, whereby the emitted photons are diffracted by the crystal and the radiation intensity critically depends on the parameters of the crystal structure. Nowadays PXR is the subject of numerous theoretical and experimental studies throughout the world. The first part of the book is a theoretical treatment of PXR, which includes a new approach to describe the radiation process in crystals. The second part is a survey of PXR experimental results and the possible applications of PXR as a tool for crystal structure analysis and a source of tunable X-ray radiation.
Romanenko, Konstantin; Pringle, Jennifer M; O'Dell, Luke A; Forsyth, Maria
2015-07-15
Organic ionic plastic crystals (OIPCs) show strong potential as solid-state electrolytes for lithium battery applications, demonstrating promising electrochemical performance and eliminating the need for a volatile and flammable liquid electrolyte. The ionic conductivity (σ) in these systems has recently been shown to depend strongly on polycrystalline morphology, which is largely determined by the sample's thermal history. [K. Romanenko et al., J. Am. Chem. Soc., 2014, 136, 15638]. Tailoring this morphology could lead to conductivities sufficiently high for battery applications, so a more complete understanding of how phenomena such as solid-solid phase transitions can affect the sample morphology is of significant interest. Anisotropic relaxation of nuclear spin magnetisation provides a new MRI based approach for studies of polycrystalline materials at both a macroscopic and molecular level. In this contribution, morphology alterations induced by solid-solid phase transitions in triisobutyl(methyl)phosphonium bis(fluorosulfonyl)imide (P1444FSI) and diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate (P1224PF6) are examined using magnetic resonance imaging (MRI), alongside nuclear magnetic resonance (NMR) spectroscopy, diffusion measurements and conductivity data. These observations are linked to molecular dynamics and structural behaviour crucial for the conductive properties of OIPCs. A distinct correlation is established between the conductivity at a given temperature, σ(T), and the intensity of the narrow NMR signal that is attributed to a mobile fraction, fm(T), of ions in the OIPC. To explain these findings we propose an analogy with the well-studied relationship between permeability (k) and void fraction (θ) in porous media, with k(θ) commonly quantified by a power-law dependence that can also be employed to describe σ(fm).
Continuous-wave, two-crystal, singly-resonant optical parametric oscillator: theory and experiment.
Samanta, G K; Aadhi, A; Ebrahim-Zadeh, M
2013-04-22
We present theoretical and experimental study of a continuous-wave, two-crystal, singly-resonant optical parametric oscillator (T-SRO) comprising two identical 30-mm-long crystals of MgO:sPPLT in a four- mirror ring cavity and pumped with two separate pump beams in the green. The idler beam after each crystal is completely out-coupled, while the signal radiation is resonant inside the cavity. Solving the coupled amplitude equations under undepleted pump approximation, we calculate the maximum threshold reduction, parametric gain acceptance bandwidth and closest possible attainable wavelength separation in arbitrary dual-wavelength generation and compare with the experimental results. Although the T-SRO has two identical crystals, the acceptance bandwidth of the device is equal to that of a single-crystal SRO. Due to the division of pump power in two crystals, the T-SRO can handle higher total pump power while lowering crystal damage risk and thermal effects. We also experimentally verify the high power performance of such scheme, providing a total output power of 6.5 W for 16.2 W of green power at 532 nm. We verified coherent energy coupling between the intra-cavity resonant signal waves resulting Raman spectral lines. Based on the T-SRO scheme, we also report a new technique to measure the temperature acceptance bandwidth of the single-pass parametric amplifier across the OPO tuning range.
Lemoine, X.; Iancu, A.; Ferron, G.
2011-05-01
Nowadays, an accurate determination of the true stress-strain curve is a key-element for all finite element (FE) forming predictions. Since the introduction of Advanced High Strength Steels (AHSS) for the automotive market, the standard uniaxial tension test suffers the drawback of relatively low uniform elongations. The extrapolation of the uniaxial stress-strain curve up to large strains is not without consequence in forming predictions—especially formability and springback. One of the means to solve this problem is to use experimental tests where large plastic strain levels can be reached. The hydraulic bulge test is one of these tests. The effective plastic strain levels reached in the bulge test are of about 0.7. From an experimental standpoint, the biaxial flow stress is estimated using measurement of fluid pressure, and calculation of thickness and curvature at the pole, via appropriate measurements and assumptions. The biaxial stress at the pole is determined using the membrane equilibrium equation. The analysis proposed in this paper consists of performing "virtual experiments" where the results obtained by means of FE calculations are used as input data for determining the biaxial stress-strain law in agreement with the experimental procedure. In this way, a critical discussion of the experimental procedure can be made, by comparing the "experimental" stress-strain curve (Membrane theory curve) with the "reference" one introduced in the simulations. In particular, the influences of the "(die diameter)/thickness" ratio and of the plastic anisotropy are studied, and limitations of the hydraulic bulge test analysis are discussed.
Lundrigan, Sarah E. M.; Saika-Voivod, Ivan
2009-09-01
We perform molecular dynamics (MD) and Monte Carlo computer simulations to test the ability of the recently developed formalism of mean first-passage time (MFPT) [J. Wedekind, R. Strey, and D. Reguera, J. Chem. Phys. 126, 134103 (2007); J. Wedekind and D. Reguera, J. Phys. Chem. B 112, 11060 (2008)] to characterize crystal nucleation in the Lennard-Jones liquid. We find that the nucleation rate, critical embryo size, Zeldovich factor, attachment rate, and the nucleation barrier profile obtained from MFPT all compare very well to the same quantities calculated using other methods. Furthermore, we find that the nucleation rate obtained directly through MD closely matches the prediction of classical nucleation theory.
EVOLUTIONARY CONCEPTION OF SNOW METAMORPHISM BASED ON CRYSTAL-MORPHOLOGY AND THEORY OF SYMMETRY
Directory of Open Access Journals (Sweden)
E. G. Kolomyts
2012-01-01
Full Text Available The paper presents a novel approach to the study of development of microstructures in snowpack based on the crystal-morphology and on the fundamental laws of natural symmetry. An empirical deterministic model describing the sublimation-metamorphic cycle in seasonal snow cover and the polymorphic variants of this cycle is suggested. Staging in the formation of crystal shapes and self-development of snow microstructure in snow layers is revealed. The crystal shapes are the result of successive process of superposition of ice crystal-chemical symmetry and dissymmetry of the soil – snow cover – atmosphere system, according to the known P. Curie principle. Morphological classification of snow crystals in seasonal snow cover is developed on the base of evolutionary model. Evolution of snow microstructure is conditioned by a marked degree by probabilistic conformity to natural laws, manifesting itself in the processes of auto-regulation of metamorphism. These processes include two types of regulation: the self-regulation of snow layers, on the one hand, and the regulation related to external conditions – under the influence of atmospheric perturbations, on the other hand. The accounting the processes of auto-regulation of snow metamorphism for allows development of new methods in short- and long-term avalanche forecast.
Theory of carrier depletion and light amplification in active slow light photonic crystal waveguides
DEFF Research Database (Denmark)
Chen, Yaohui; Mørk, Jesper
2013-01-01
Using a perturbative approach, we perform a quantitative three-dimensional analysis of slow-light enhanced traveling wave amplification in an active semiconductor photonic crystal waveguide. The impact of slow-light propagation on the carrier-depletion-induced nonlinear gain saturation...... of the device is investigated. An effective rate-equation-based model is presented. It is shown that it well accounts for the three-dimensional simulation results. Simulations indicate that a slow-light-enhanced photonic crystal traveling-wave amplifier has a high small-signal modal gain and low saturation...
Moseley, Christine
2000-01-01
Presents an environmental science activity designed to enhance students' awareness of the hazards of plastic waste for wildlife in aquatic environments. Discusses how students can take steps to reduce the effects of plastic waste. (WRM)
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
Rotational analysis of birefringent crystal particles based on modified theory in optical tweezers
Wei, Yong; Zhu, Yanying; Yao, Wenying; Pei, Huan
2015-04-01
In order to achieve high-precision, controllable rotation of uniaxial birefringent crystal particles, we study the principle of optical rotation due to the transfer of spin angular momentum from light to birefringent crystal particles. The interaction process between the beam and particles is affected by various factors existed actually, for instance: the reflection of beam on the crystal surface, laser power, the set of angle between the crystal optical axis and surface, radius, phase difference between the ordinary ray and extraordinary ray. According to the analysis of these factors, the theoretical model of optical rotation is reconstructed. The theoretical curves of calcium carbonate and silicon particles chosen as experimental material between the rotational frequency and the radius are simulated and calculated. The result shows that the rotation frequency is inversely proportional to the cube of radius, and compared the performance of modified model with traditional model. The birefringent particles are rotated by optical tweezers in the experiment, and rotation frequency is measured with the same laser power. According to the experimental results of optical rotation, the modified Friese theoretical model is proved to be the reasonably and excellence, in addition, the result shows the maximum frequency of calcium carbonate is 19.1Hz, and the maximum frequency of silicon particles is 11.5Hz. The rationality of our experiment is testified by compared with theoretical analysis. Our study has great directive significance to the design of optical driven micro-mechanical motor and the material selection of rotor.
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/NaAlSiO_{4}) 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)_{2}O_{4}), 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.
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.
Theory of the normal modes of vibrations in the lanthanide type crystals
Energy Technology Data Exchange (ETDEWEB)
Acevedo, Roberto [Instituto de Ciencias Basicas. Facultad de Ingenieria, Universidad Diego Portales, Avenida Ejercito 441, Santiago (Chile); Soto-Bubert, Andres, E-mail: roberto.acevedo@umayor.cl
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 Cs{sub 2}NaLnCl{sub 6} 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.
Piquette, Jean C; McLaughlin, Elizabeth A
2007-06-01
A complex material-constant theory of lossy piezoelectrics is fully solved for crystal class 3m for harmonic time dependence of the fields and stresses. A new demonstration that the theory's eigen coupling factor equation applies to the lossy alternating current (AC) case also is given. The solution presented for crystal class 3m provides a complete orthonormal set of eigenvectors and eigenvalues for the eigen coupling factor problem, and it also provides a complete orthonormal set of eigenvectors and eigenvalues for the eigen loss tangent problem, for this crystal class. It is shown that two positive coupling factors are sufficient to express an arbitrary 3m crystal state. Despite the complex nature of the material constants, the Holland-EerNisse theory produces fully real expressions for the coupling factors. The loss tangent eigenvalues also are fully real and positive. The loss eigenstates are important because driving a crystal in a loss eigenstate tends to minimize the impact of material losses. Given also is a set of loss inequalities for crystal class 3m. The loss inequalities of crystal class 6mm are recovered from these when d22 and s(E)14 both vanish.
MOLECULAR FIELD THEORY FOR NEMATIC LIQUID CRYSTAL POLYMER COMPRISING FLEXIBLE SPACER
Institute of Scientific and Technical Information of China (English)
WANG Xiaogong; LIU Deshan; ZHOU Qixiang
1993-01-01
Based on the new model and concept of intramolecular orientational order parameter, a molecular field theory was built up for main chain liquid crystalline polymer (MC-LCPs) with flexible spacers. The theory takes account of orientational correlation among all mesogens in a polymer chain and the relationship between the intramolecular orientation and spatial orientation of the mesogens. The free energy, temperature and entropy of the nematic-isotropic transition were determined with the theory and compared with experiments in current work. It was found that many unique transition properties of the MC-LCPs comprising flexible spacer are correctly predicted by the theory and the agreement of the theory with the experiments is impressive.
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.
Keating, Peter; Nodal, Fernando R; King, Andrew J
2014-01-01
For over a century, the duplex theory has guided our understanding of human sound localization in the horizontal plane. According to this theory, the auditory system uses interaural time differences (ITDs) and interaural level differences (ILDs) to localize low-frequency and high-frequency sounds, respectively. Whilst this theory successfully accounts for the localization of tones by humans, some species show very different behaviour. Ferrets are widely used for studying both clinical and fundamental aspects of spatial hearing, but it is not known whether the duplex theory applies to this species or, if so, to what extent the frequency range over which each binaural cue is used depends on acoustical or neurophysiological factors. To address these issues, we trained ferrets to lateralize tones presented over earphones and found that the frequency dependence of ITD and ILD sensitivity broadly paralleled that observed in humans. Compared with humans, however, the transition between ITD and ILD sensitivity was shifted toward higher frequencies. We found that the frequency dependence of ITD sensitivity in ferrets can partially be accounted for by acoustical factors, although neurophysiological mechanisms are also likely to be involved. Moreover, we show that binaural cue sensitivity can be shaped by experience, as training ferrets on a 1-kHz ILD task resulted in significant improvements in thresholds that were specific to the trained cue and frequency. Our results provide new insights into the factors limiting the use of different sound localization cues and highlight the importance of sensory experience in shaping the underlying neural mechanisms. © 2013 The Authors. European Journal of Neuroscience published by Federation of European Neuroscience Societies and John Wiley & Sons Ltd.
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.
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.
Theory of slow light enhanced four-wave mixing in photonic crystal waveguides
Santagiustina M.; Someda C.G.; Vadala G.; Combrie S.; Rossi A.
2010-01-01
The equations for Four-Wave-Mixing in a Photonic Crystal waveguide are derived accurately. The dispersive nature of slow-light enhancement, the impact of Bloch mode reshaping in the nonlinear overlap integrals and the tensor nature of the third order polarization are therefore taken into account. Numerical calculations reveal substantial differences with simpler models, which increase with decreasing group velocity. We predict that the gain for a 1.3 mm long, unoptimized GaInP waveguide will ...
Cracking the Diamond: Testing White Dwarf Crystallization Theory with BPM 37093
Metcalfe, T. S.; Montgomery, M. H.; Kanaan, A.
2003-12-01
More than four decades have passed since it was predicted that the cores of the coolest white dwarf stars should theoretically crystallize. This effect is one of the largest sources of uncertainty in white dwarf cooling models, which are now routinely used to estimate the ages of stellar populations in both the galactic disk and the halo. We are attempting to minimize this source of uncertainty by calibrating the models, using observations of pulsating white dwarfs. In a typical mass white dwarf model, crystallization does not begin until the surface temperature reaches 6000-8000 K. In more massive white dwarf models the effect begins at higher surface temperatures, where pulsations are observed in the ZZ Ceti (DAV) stars. The most massive DAV white dwarf presently known is BPM 37093. We are using the observed pulsation periods of this star to probe the interior and determine the size of the crystallized core empirically. We will present preliminary results from our application of a genetic-algorithm-based fitting method to address this enormous computational problem. This research was partially supported by a grant from NASA administered by the American Astronomical Society.
Mechanical plasticity of cells
Bonakdar, Navid; Gerum, Richard; Kuhn, Michael; Spörrer, Marina; Lippert, Anna; Schneider, Werner; Aifantis, Katerina E.; Fabry, Ben
2016-10-01
Under mechanical loading, most living cells show a viscoelastic deformation that follows a power law in time. After removal of the mechanical load, the cell shape recovers only incompletely to its original undeformed configuration. Here, we show that incomplete shape recovery is due to an additive plastic deformation that displays the same power-law dynamics as the fully reversible viscoelastic deformation response. Moreover, the plastic deformation is a constant fraction of the total cell deformation and originates from bond ruptures within the cytoskeleton. A simple extension of the prevailing viscoelastic power-law response theory with a plastic element correctly predicts the cell behaviour under cyclic loading. Our findings show that plastic energy dissipation during cell deformation is tightly linked to elastic cytoskeletal stresses, which suggests the existence of an adaptive mechanism that protects the cell against mechanical damage.
Institute of Scientific and Technical Information of China (English)
黄诗尧; 张少睿; 李大永; 彭颖红
2011-01-01
介绍单晶体模型的2种实现方法,并通过对有限元软件ABAQUS/Explicit的用户材料接口VUMAT做二次开发,实现2种单晶体模型构架和显式有限元方法的耦合.采取实体单元来存储材料信息,每个单元代表一个晶粒,在每个增量步中读取并更新晶粒取向.采用切线系数法来计算每个增量步中不同变形系统的塑性应变增量,通过硬化模型来描述硬化响应.利用编制的2种用户子程序模拟铜(FCC)单向拉伸过程、IF铁(BCC)冷轧过程和AZ31镁合金(HCP)单向压缩过程中的织构演化,模拟结果和试验结果吻合较好.%Two alternative formulations of single crystal plasticity model were introduced respectively and two schemes were implemented in the explicit FE code with software ABAQUS/Explicit by writing the user subroutine VUMAT.Meshes containing material data were created with solid elements.Each element represented an individual grain,and the grain orientations were explicitly stored and updated at each increment.Tangential modulus method was employed to calculate the plastic shear strain increment of deformation systems in combination with a hardening law to describe the hardening responses.Both two developed subroutines were applied to simulate the texture evolution during the uniaxial tension of copper (FCC),cold rolling of IF steel (BCC) and uniaxial compression of AZ31 magnesium alloy (HCP).The predicted texture distributions are in qualitative agreement with the experimental results.
Tjipto-Margo, Broto; Evans, Glenn T.
1990-09-01
In the Onsager theory for the phase transition from the isotropic fluid to the nematic liquid crystal phase, the Helmholtz free energy of a fluid of hard convex bodies (HCBs) is expressed as the sum of an entropy of a mixing-like term and an energy-like term (from the interaction of the HCBs). Whereas the Onsager theory expresses the interaction term in a virial expansion and determines the consequences of B2 alone, here we extend that treatment to incorporate B3 (with its attendant dependence on the mutual orientation of three HCBs). For HCBs (and specifically for D∞h ellipsoids) with large aspect ratios (5:1 or greater), the incorporation of B2 and B3 suffices to predict the variation of the order parameter with density in accord with the Monte Carlo (MC) results of Allen and Wilson. As the aspect ratio decreases (from 5:1) to more spherical molecules (say 3:1), virial coefficients of higher order than B3 contribute to the interaction term and their effect is represented in part by the y-expansion (or resummation) theory proposed by Barboy and Gelbart. In this y-expansion-third virial-Onsager theory, the predicted transition densities are in accord with the MC values of Frenkel and Mulder for prolate ellipsoids. Neither the y expansion nor the direct B2 and B3 theories find the phase diagram (i.e., transition density and order parameter regarded as a function of aspect ratio) to be symmetric for prolate and oblate ellipsoids. The dependence of B3 on the mutual orientation of the ellipsoids is also discussed and previous work is also addressed.
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
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
Using Omega and NIF to Advance Theories of High-Pressure, High-Strain-Rate Tantalum Plastic Flow
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.
Some Misunderstandings on Rotation of Crystals and Reasonable Plastic Strain Rate%关于晶体旋转的误解及合理塑性应变速度
Institute of Scientific and Technical Information of China (English)
赵祖武
2001-01-01
It is pointed out that crystals are disc rete but not continuous materials. Hence the rotation R in decom position F＝RU and spin W in F－1 are not correct. Errors will arise in plastic defo rmation rate if it is directly expressed with amounts of velocity of slips in g lide systems such as vn. The geo metrical figure of crystal lattices does not change after slips and based on thi s idea a simple way in mechanics of continuous media to get the plastic deformat ions rate induced by slips is proposed. Constitutive equations are recommended%指出晶体是离散的而不是连续的材料，因此在极 分解F＝RU中的旋转R及F－1中的旋率W不是正确的塑性变形速度若直接以滑移系中的滑移速度来表示，如νn，则差错将会产生滑移后的晶格几何形状并不改变，基于此概念提出了连续介质力学范围内的一个简单途径来表达滑移产生的塑性应变速度建议了大变形下的本构方程
Theory and simulations of self-pulsing in photonic crystal Fano lasers
DEFF Research Database (Denmark)
Rasmussen, Thorsten Svend; Yu, Yi; Mørk, Jesper
2017-01-01
A detailed theoretical and numerical investigation of the dynamics of photonic crystal Fano lasers is presented. It is shown how the dynamical model supports self-pulsing, as was recently observed experimentally, and an in-depth analysis of the physics of the self-pulsing mechanism is given....... Furthermore, it is demonstrated how different dynamical regimes exist, and these are mapped out numerically, showing how self-pulsing or continuous-wave output may be controlled through the strength of the pump and the detuning of the nanocavity. Finally, laser phase transitions through dynamical...
Theory of slow light enhanced four-wave mixing in photonic crystal waveguides.
Santagiustina, M; Someda, C G; Vadalà, G; Combrié, S; De Rossi, A
2010-09-27
The equations for Four-Wave-Mixing in a Photonic Crystal waveguide are derived accurately. The dispersive nature of slow-light enhancement, the impact of Bloch mode reshaping in the nonlinear overlap integrals and the tensor nature of the third order polarization are therefore taken into account. Numerical calculations reveal substantial differences with simpler models, which increase with decreasing group velocity. We predict that the gain for a 1.3 mm long, unoptimized GaInP waveguide will exceed 10 dB if the pump power exceeds 1 W.
Theory of Slow Light Enhanced Four-Wave Mixing in Photonic Crystal Waveguides
Santagiustina, M; Vadalà, G; Combrié, S; De Rossi, A
2010-01-01
The equations for Four-Wave-Mixing in a Photonic Crystal waveguide are derived accurately. The dispersive nature of slow-light enhancement, the impact of Bloch mode reshaping in the nonlinear overlap integrals and the tensor nature of the third order polarization are therefore taken into account. Numerical calculations reveal substantial differences with simpler models, which increase with decreasing group velocity. We predict that the gain for a 1.3 mm long, unoptimized GaInP waveguide will exceed 10 dB if the pump power exceeds 1 W.
Absolute Helmholtz free energy of highly anharmonic crystals: theory vs Monte Carlo.
Yakub, Lydia; Yakub, Eugene
2012-04-14
We discuss the problem of the quantitative theoretical prediction of the absolute free energy for classical highly anharmonic solids. Helmholtz free energy of the Lennard-Jones (LJ) crystal is calculated accurately while accounting for both the anharmonicity of atomic vibrations and the pair and triple correlations in displacements of the atoms from their lattice sites. The comparison with most precise computer simulation data on sublimation and melting lines revealed that theoretical predictions are in excellent agreement with Monte Carlo simulation data in the whole range of temperatures and densities studied.
Theory of optically forbidden d-d transitions in strongly correlated crystals.
Katsnelson, M I; Lichtenstein, A I
2010-09-29
A general multiband formulation of the linear and nonlinear optical response functions for realistic models of correlated crystals is presented. Dipole-forbidden d-d optical transitions originate from vertex functions, which we consider assuming the locality of an irreducible four-leg vertex. The unified formulation for second- and third-order response functions in terms of the three-leg vertex is suitable for practical calculations in solids. We illustrate the general approach by consideration of intra-atomic spin-flip contributions, with an energy of 2J, where J is a Hund exchange, in the simplest two-orbital model.
On the theory of ternary melt crystallization with a non-linear phase diagram
Toropova, L. V.; Dubovoi, G. Yu; Alexandrov, D. V.
2017-04-01
The present study is concerned with a theoretical analysis of unidirectional solidification process of ternary melts in the presence of a phase transition (mushy) layer. A new analytical solution of heat and mass transfer equations describing the steady-state crystallization scenario is found with allowance for a non-linear liquidus equation. The model under consideration takes into account the presence of two phase transition layers, namely, the primary and cotectic mushy regions. We demonstrate that the phase diagram nonlinearity leads to substantial changes of analytical solutions.
On the theory of coherent pair production in crystals in presence of acoustic waves
Mkrtchyan, A R; Grigoryan, L S; Khachatrian, B V
2002-01-01
The influence of hypersonic waves excited in a single crystal is investigated on the process of electron-positron pair creation by high-energy photons. The coherent part of the corresponding differential cross-section is derived as a function of the amplitude and wave number of the hypersound. The values of the parameters are specified for which the latter affects remarkably on the pair creation cross-section. It is shown that under certain conditions the presence of hypersonic waves can result in enhancement of the process cross-section.
Localized crystallization in shear bands of a metallic glass
Yan, Zhijie; Song, Kaikai; Hu, Yong; Dai, Fuping; Chu, Zhibing; Eckert, Jürgen
2016-01-01
Stress-induced viscous flow is the characteristic of atomic movements during plastic deformation of metallic glasses in the absence of substantial temperature increase, which suggests that stress state plays an important role in mechanically induced crystallization in a metallic glass. However, it is poorly understood. Here, we report on the stress-induced localized crystallization in individual shear bands of Zr60Al15Ni25 metallic glass subjected to cold rolling. We find that crystallization in individual shear bands preferentially occurs in the regions neighboring the amorphous matrix, where the materials are subjected to compressive stresses demonstrated by our finite element simulations. Our results provide direct evidence that the mechanically induced crystallization kinetics is closely related with the stress state. The crystallization kinetics under compressive and tensile stresses are interpreted within the frameworks of potential energy landscape and classical nucleation theory, which reduces the role of stress state in mechanically induced crystallization in a metallic glass.
Introduction to the theory of soft matter from ideal gases to liquid crystals
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...
Institute of Scientific and Technical Information of China (English)
刘畅; 冯新; 吉晓燕; 陈栋梁; 魏涛; 陆小华
2004-01-01
Dissolution kinetics of K2SO4 crystal in aqueous ethanol solutions was studied on-line with ion selective electrode. The concentration of K2SO4 was calculated from the determined electromotive force in which the activity coefficient of components in the liquid phase was calculated with the Pitzer equation. Dissolution kinetic parameters in the modified statistical rate theory were regressed. The correlation results show that dissolution rate of K2SO4 is slower in aqueous ethanol solutions than that in aqueous solutions. The two most important reasons are as follows: (1) The solubility of K2SO4 in aqueous ethanol solutions is lower than that in aqueous solutions, which causes a decrease of the driving force of mass transfer. (2) The process of surface reaction of K2SO4 became slower due to the addition of ethanol, so that the whole process is mainly dominated by the surface reaction instead of mass transfer.
Vast, Nathalie; Baroni, Stefano
2000-04-01
We present a method to study the effects of isotopic composition on the Raman spectra of crystals, in which disorder is treated exactly without resorting to any kind of mean-field approximation. The Raman cross section is expressed in terms of a suitable diagonal element of the vibrational Green's function, which is accurately and efficiently calculated using the recursion technique. This method can be used in conjunction with both semiempirical lattice-dynamical models and with first-principles interatomic force constants. We have applied our technique to diamond and germanium using the most accurate interatomic force constants presently available, obtained from density-functional perturbation theory. Our method correctly reproduces the light scattering in diamond-where isotopic effects dominates over the anharmonic ones-as well as in germanium, where anharmonic effects are larger.
Complete leaky mode coupling in dual-core photonic crystal fibre based on the coupled-mode theory
Institute of Scientific and Technical Information of China (English)
Yuan Jin-Hui; Yu Chong-Xiu; Sang Xin-Zhu; Zhang Jin-Long; Zhou Gui-Yao; Hou Lan-Tian
2011-01-01
This paper theoretically investigates the dependence of leaky mode coupling between inner core fundamental mode and outer core defect mode on phase and loss matching in pure silica dual-core photonic crystal fibres with the multi-pole method. The complete mode coupling can take place when both the phase and loss matching conditions are satisfied at the avoided anti-crossing wavelength. It shows the influences of cladding structure parameters including the diameters of cladding air holes d1, diameters of outer core holes d2 and hole to hole pitch A on the characteristics of leaky modes coupling. The coupled-mode theory is used to analyse the mode transition characteristics and the complete coupling can be clearly indicated by comparing the real and imaginary parts of propagation constant of the leaky modes.
Linkage between separation of Cu2+, Co2+, and Ni2+ on TLC and crystal field theory.
Ergül, Soner
2008-01-01
M(DEDTC)2 (M = Cu, Co, or Ni) and M(PyDTC)2 (M = Cu or Co) complexes prepared by reactions of sodium diethyldithiocarbamate (NaDEDTC) and ammonium pyrrolidinedithiocarbamate (NH4PyDTC) with metal (II) nitrates are examined for qualitative analysis and separation using thin-layer chromatography (TLC) systems in the literature. Already known separability of metal cations cited and their complexes are reexamined and discussed in the context of relation to the crystal field theory (CFT) and TLC as a new approach and adaptation. Because the chromatographic data have been agreed on with assumptions of CFT, it is concluded that CFT is closely related to the TLC separation of these metal cations and their complexes. Therefore, this study may be useful in understanding of the linkage between the CFT on coordination chemistry and the chromatographic parameters [e.g., retention factor (Rf) and theoretical plate numbers (N)] of the complexes.
Evolution of phenotypic plasticity in colonizing species.
Lande, Russell
2015-05-01
I elaborate an hypothesis to explain inconsistent empirical findings comparing phenotypic plasticity in colonizing populations or species with plasticity from their native or ancestral range. Quantitative genetic theory on the evolution of plasticity reveals that colonization of a novel environment can cause a transient increase in plasticity: a rapid initial increase in plasticity accelerates evolution of a new optimal phenotype, followed by slow genetic assimilation of the new phenotype and reduction of plasticity. An association of colonization with increased plasticity depends on the difference in the optimal phenotype between ancestral and colonized environments, the difference in mean, variance and predictability of the environment, the cost of plasticity, and the time elapsed since colonization. The relative importance of these parameters depends on whether a phenotypic character develops by one-shot plasticity to a constant adult phenotype or by labile plasticity involving continuous and reversible development throughout adult life. © 2014 John Wiley & Sons Ltd.
Giura, Stefano; Schoen, Martin
2014-08-01
We consider the phase behavior of a simple model of a liquid crystal by means of modified mean-field density-functional theory (MMF DFT) and Monte Carlo simulations in the grand canonical ensemble (GCEMC). The pairwise additive interactions between liquid-crystal molecules are modeled via a Lennard-Jones potential in which the attractive contribution depends on the orientation of the molecules. We derive the form of this orientation dependence through an expansion in terms of rotational invariants. Our MMF DFT predicts two topologically different phase diagrams. At weak to intermediate coupling of the orientation dependent attraction, there is a discontinuous isotropic-nematic liquid-liquid phase transition in addition to the gas-isotropic liquid one. In the limit of strong coupling, the gas-isotropic liquid critical point is suppressed in favor of a fluid- (gas- or isotropic-) nematic phase transition which is always discontinuous. By considering three representative isotherms in parallel GCEMC simulations, we confirm the general topology of the phase diagram predicted by MMF DFT at intermediate coupling strength. From the combined MMF DFT-GCEMC approach, we conclude that the isotropic-nematic phase transition is very weakly first order, thus confirming earlier computer simulation results for the same model [see M. Greschek and M. Schoen, Phys. Rev. E 83, 011704 (2011), 10.1103/PhysRevE.83.011704].
Wang, Bing; Wang, Dandan; Zhao, Shan; Huang, Xiaobin; Zhang, Jianbin; Lv, Yan; Liu, Xiaocen; Lv, Guojun; Ma, Xiaojun
2017-01-01
In this study, we used density functional theory (DFT) to predict polymer-drug interactions, and then evaluated the ability of poly (vinyl pyrrolidone) (PVP) to inhibit crystallization of amorphous solid dispersions by experimental-verification. Solid dispersions of PVP/resveratrol (Res) and PVP/griseofulvin (Gri) were adopted for evaluating the ability of PVP to inhibit crystallization. The density functional theory (DFT) with the B3LYP was used to calculate polymer-drug and drug-drug interactions. Fourier transform infrared spectroscopy (FTIR) was used to confirm hydrogen bonding interactions. Polymer-drug miscibility and drug crystallinity were characterized by the modulated differential scanning calorimetry (MDSC) and X-ray powder diffraction (XRD). The release profiles were studied to investigate the dissolution advantage. DFT results indicated that EPVP-Res>ERes-Res (E: represents hydrogen bonding energy). A strong interaction was formed between PVP and Res. In addition, Fourier transform infrared spectroscopy (FTIR) analysis showed hydrogen bonding formed between PVP and Res, but not between PVP and Gri. MDSC and XRD results suggested that 70-90wt% PVP/Res and PVP/Gri solid dispersions formed amorphous solid dispersions (ASDs). Under the accelerated testing condition, PVP/Res dispersions with higher miscibility quantified as 90/10wt% were more stable than PVP/Gri dispersions. The cumulative dissolution rate of 90wt% PVP/Res dispersions still kept high after 90days storage due to the strong interaction. However, the cumulative dissolution rate of PVP/Gri solid dispersions significantly dropped because of the recrystallization of Gri. Copyright © 2016 Elsevier B.V. All rights reserved.
Capar, M. Ilk; Nar, A.; Ferrarini, A.; Frezza, E.; Greco, C.; Zakharov, A. V.; Vakulenko, A. A.
2013-03-01
The connection between the molecular structure of liquid crystals and their elastic properties, which control the director deformations relevant for electro-optic applications, remains a challenging objective for theories and computations. Here, we compare two methods that have been proposed to this purpose, both characterized by a detailed molecular level description. One is an integrated molecular dynamics-statistical mechanical approach, where the bulk elastic constants of nematics are calculated from the direct correlation function (DCFs) and the single molecule orientational distribution function [D. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1973)]. The latter is obtained from atomistic molecular dynamics trajectories, together with the radial distribution function, from which the DCF is then determined by solving the Ornstein-Zernike equation. The other approach is based on a molecular field theory, where the potential of mean torque experienced by a mesogen in the liquid crystal phase is parameterized according to its molecular surface. In this case, the calculation of elastic constants is combined with the Monte Carlo sampling of single molecule conformations. Using these different approaches, but the same description, at the level of molecular geometry and torsional potentials, we have investigated the elastic properties of the nematic phase of two typical mesogens, 4'-n-pentyloxy-4-cyanobiphenyl and 4'-n-heptyloxy-4-cyanobiphenyl. Both methods yield K3(bend) >K1 (splay) >K2 (twist), although there are some discrepancies in the average elastic constants and in their anisotropy. These are interpreted in terms of the different approximations and the different ways of accounting for the structural properties of molecules in the two approaches. In general, the results point to the role of the molecular shape, which is modulated by the conformational freedom and cannot be fully accounted for by a single descriptor such as the aspect ratio.
Damljanović, V.; Gajić, R.
2016-03-01
We have considered non-magnetic materials with weak spin-orbit coupling, that are periodic in two non-collinear directions, and finite in the third, orthogonal direction. In some cases, the combined time-reversal and crystal symmetry of such systems, allows the existence of Dirac cones at certain points in the reciprocal space. We have investigated in a systematic way, all points of the Brillouin zone of all 80 diperiodic groups and have found sufficient conditions for the existence of s = 1/2 Dirac fermions, with symmetry-provided band touching at the vertex of the Dirac cones. Conversely, complete linear dispersion is forbidden for orbital wave functions belonging to two-dimensional (2D) irreducible representations (irreps) of little groups that do not satisfy certain group theoretical conditions given in this paper. Our results are illustrated by a tight-binding example.
Theory of director precession and nonlinear waves in nematic liquid crystals under elliptical shear.
Krekhov, A P; Kramer, L
2005-09-01
We study theoretically the slow director precession and nonlinear waves observed in homeotropically oriented nematic liquid crystals subjected to circular or elliptical Couette and Poiseuille flow and an electric field. From a linear analysis of the nematodynamic equations it is found that in the presence of the flow the electric bend Fréedericksz transition is transformed into a Hopf-type bifurcation. In the framework of an approximate weakly nonlinear analysis we have calculated the coefficients of the modified complex Ginzburg-Landau equation, which slightly above onset describes nonlinear waves with strong nonlinear dispersion. We also derive the equation describing the precession and waves well above the Fréedericksz transition and for small flow amplitudes. Then the nonlinear waves are of diffusive nature. The results are compared with full numerical simulations and with experimental data.
Damljanović, V; Gajić, R
2016-03-02
We have considered non-magnetic materials with weak spin-orbit coupling, that are periodic in two non-collinear directions, and finite in the third, orthogonal direction. In some cases, the combined time-reversal and crystal symmetry of such systems, allows the existence of Dirac cones at certain points in the reciprocal space. We have investigated in a systematic way, all points of the Brillouin zone of all 80 diperiodic groups and have found sufficient conditions for the existence of s = 1/2 Dirac fermions, with symmetry-provided band touching at the vertex of the Dirac cones. Conversely, complete linear dispersion is forbidden for orbital wave functions belonging to two-dimensional (2D) irreducible representations (irreps) of little groups that do not satisfy certain group theoretical conditions given in this paper. Our results are illustrated by a tight-binding example.
Analysis and synthesis of one-dimensional magneto-photonic crystals using coupled mode theory
Saghirzadeh Darki, Behnam; Nezhad, Abolghasem Zeidaabadi; Firouzeh, Zaker Hossein
2017-03-01
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.
Theory of the lattice dynamics of model crystals containing screw dislocations
Energy Technology Data Exchange (ETDEWEB)
Glass, N. E.
1976-08-01
A theoretical study of the lattice dynamics of a simple cubic model-crystal is made. The perturbation matrix of a single screw dislocation is determined and is used with the perfect lattice Green function to find four secular equations for the frequencies altered by the dislocation. The solutions yield, depending on the model parameters, up to four separate bands of optic localized-modes across the Brillouin zone. No shifts in the perfect lattice acoustical bands are found. The frequencies of the dislocation-induced localized modes are well separated from the frequencies of the perfect lattice modes and should present no difficulty in being distinguished experimentally. The Green function of the lattice containing many parallel screw dislocations is determined by following the method in use for point defects. With this imperfect-lattice Green function, the neutron cross-section for coherent one-phonon inelastic scattering by the dislocation localized-modes is obtained. Using model parameters corresponding to simple metals, the numerical evaluation yields cross-sections on the borderline of present capabilities for experimental detection and indicates the desirability of an experimental test-search. The most important parameter is found to be the ratio of the longitudinal (lambda) to the transverse (..mu..) force constants. As lambda:..mu.. increases, the localized-mode branches separate, the many-dislocation effects become noticeable, and the cross-section for inelastic scattering by the localized-modes rises. Crystals undergoing transverse mode softening, in which lambda:..mu.. grows as ..mu.. tends toward zero, may be useful in the experimental detection of dislocation-induced lattice modes.
Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory
2017-04-23
quantitatively and non-empirically within the framework of time-dependent density functional theory (TDDFT), using the recently-developed optimally-tuned...showing that fundamental gaps and optical spectra of molecular solids can be predicted quantitatively and non-empirically within the framework of...II. THEORETICAL AND COMPUTATIONAL APPROACH A. Optimally-tuned range-separated hybrid functionals In the range-separated hybrid (RSH) method, the
Barker, Tommy G.
This curriculum guide is designed to assist junior high schools industrial arts teachers in planning new courses and revising existing courses in plastics technology. Addressed in the individual units of the guide are the following topics: introduction to production technology; history and development of plastics; safety; youth leadership,…
Phenotypic Plasticity and Species Coexistence.
Turcotte, Martin M; Levine, Jonathan M
2016-10-01
Ecologists are increasingly interested in predicting how intraspecific variation and changing trait values impact species interactions and community composition. For many traits, much of this variation is caused by phenotypic plasticity, and thus the impact of plasticity on species coexistence deserves robust quantification. Partly due to a lack of sound theoretical expectations, empirical studies make contradictory claims regarding plasticity effects on coexistence. Our critical review of this literature, framed in modern coexistence theory, reveals that plasticity affects species interactions in ways that could impact stabilizing niche differences and competitive asymmetries. However, almost no study integrates these measures to quantify the net effect of plasticity on species coexistence. To address this challenge, we outline novel empirical approaches grounded in modern theory.
FABRICATION AND PLASTIC BEHAVIOR OF SINGLE CRYSTAL MgO-NiO AND MgO-MnO SOLID SOLUTION ALLOYS,
A method of producing solid solution MgO-NiO and MgO-MnO single-crystals is presented. The com presive yield strength of MgO is shown to in crease...nearly four-fold when small amounts of either NiO or MnO is in solid solution in MgO. The cleavage and slip behavior of these alloy crystals are found to be identical to that of MgO. (Author)
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.
Pellizzeri, Steven; Smith, Tiffany M.; Delaney, Sean P.; Korter, Timothy M.; Zubieta, Jon
2014-01-01
The previously unknown crystal structure of α,α,α‧,α‧-tetrabromo-p-xylene has been determined using single-crystal X-ray diffraction, and it was discovered that the molecular packing primarily involves electrostatic interactions between neighboring molecules. Due to the unusual nature of the packing in this system, the vibrational motions were investigated. The low energy lattice and molecular vibrations unique to molecular crystals were measured in the terahertz (THz) region (10-100 cm-1). These vibrational motions were then reproduced using solid-state density functional theory (DFT) as implemented in CRYSTAL09, and it was found that the majority of the motions in this region involve either whole molecular translation or molecular scissoring.
New Tests of Chiral Perturbation Theory in η Decays Using the Crystal Ball
Nefkens, B. M. K.; Prakhov, S.; Berger, E.; Clajus, M.; Marušić, A.; McDonald, S.; Nefkens, B. M. K.; Phaisangittisakul, N.; Prakhov, S.; Pulver, M.; Starostin, A.; Tippens, W. B.; Isenhower, D.; Sadler, M.; Allgower, C.; Spinka, H.; Comfort, J.; Craig, K.; Ramirez, T.; Kycia, T.; Peterson, J.; Briscoe, W.; Shafi, A.; Staudenmaier, H. M.; Manley, D. M.; Olmsted, J.; Peaslee, D.; Bekrenev, V.; Koulbardis, A.; Kozlenko, N.; Kruglov, S.; Lopatin, I.; Huber, G. M.; Knecht, N.; Lolos, G. J.; Papandreou, Z.; Slaus, I.; Supek, I.; Grosnick, D.; Koetke, D.; Manweiler, R.; Stanislaus, S.
2001-12-01
The G-parity violating η → 3π0 decay occurs primarily as a consequence of the up-down quark mass difference, mu - md. In the standard notation 1 A(η → 3π0) (mu - md)(1 + αz) and Γ(η → 3π0) (mu - md)2(1 + 2αz), where α is the quadratic slope parameter, z = (ρ /ρ max } )2 \\ ∑ {(Ei{π o } - mη /3)2 } , ρ is the distance from the center of the Dalitz plot. Thus far χPTh has not succeeded in accounting fully for the experimental η → 3π decay rate. The expanded {O}(p4 ) calculation which includes pion-pion rescattering to all orders 2 is still too low by (34 ± 10)%. It has been suggested 3 that this might be due to dynamical effects with terms {O}(p6 ) such as {L}6 \\ Fπ 2 trmDμ UDμ U\\dag trDν UDν U\\dag . This possibility may be explored by a precise measurement of the quadratic slope parameter α in η → 3π0 decay. The existing data are inconclusive. GAMS-2000 4 obtained α = -(22±23) × 10-3. The Crystal Barrel 5 has reported α = -(52±15±10) × 10-3. The theoretical prediction 2 is α = -(14 to 7) × 10-3 ...
Energy Technology Data Exchange (ETDEWEB)
Blazquez, J.S., E-mail: jsebas@us.es [Departamento de Fisica de la Materia Condensada, Instituto de Ciencia de Materiales, CSIC Universidad de Sevilla, Apartado 1065, 41080 Sevilla (Spain); Borrego, J.M.; Conde, C.F.; Conde, A. [Departamento de Fisica de la Materia Condensada, Instituto de Ciencia de Materiales, CSIC Universidad de Sevilla, Apartado 1065, 41080 Sevilla (Spain); Lozano-Perez, S. [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom)
2012-12-15
Highlights: Black-Right-Pointing-Pointer Non-isothermal kinetics is easily analyzed using the present approach. Black-Right-Pointing-Pointer Local Avrami exponents are obtained for nanocrystallization in a wide range. Black-Right-Pointing-Pointer Results on nanocrystallization are explained in the frame of limited growth approach. Black-Right-Pointing-Pointer Deviations from isokinetic behavior is analyzed for two different multiple processes. - Abstract: The non-isothermal kinetics of primary crystallization processes is studied from numerically generated curves and their predictions have been tested in several nanocrystallization processes. Single processes and transformations involving two overlapped processes in a non-isothermal regime have been generated and deviations from isokinetic behavior are found when the overlapped processes have different activation energies. In the case of overlapped processes competing for the same type of atoms, the heating rate dependence of the obtained Avrami exponent can supply information on the activation energies of each individual processes. The application to experimental data of nanocrystallization processes is consistent with a limited growth approximation. In the case of preexisting crystallites in the as-cast samples, predictions on the heating rate dependence of the obtained Avrami exponents of multiple processes have been confirmed.
Saulnier, D.; Taylor, B.; Marshall, K. L.; Kessler, T. J.; Jacobs, S. D.
2013-09-01
The helical structure of a chiral-nematic liquid crystal (CLC) material produces a number of interesting optical properties, including selective reflection and optical rotatory power. To take advantage of the high optical rotation near the selective reflection peak for applications in the UV, either large concentrations of chiral components or those possessing very large helical twisting powers (HTP's) are necessary. It is difficult to find chiral twisting agents with high HTP that do not degrade the UV transmission. We report what we believe to be the first experimental observation of extraordinarily high optical rotation (LC) layer thickness. Using this model, the optical rotation at λ = 355 nm for the 1% CB 15/ZLI-1646 mixture is determined computationally, with the results in agreement with experimental data obtained by evaluating a series of wedged cells using an areal mapping, Hinds Exicor 450XT Mueller Matrix Polarimeter. This finding now opens a path to novel LC optics for numerous near-UV applications. One such envisioned application for this class of materials would be UV distributed polarization rotators (UV-DPR's) for largeaperture, high-peak-power lasers.
2006-09-01
neighboring grains cannot be spa- tially resolved. 3.5. Homogenization of damage Effects from mechanisms modeled individually— elastoplasticity within each...crystal plasticity routines are available, as the damage computations are effectively uncoupled from the constitutive update of the elastoplastic response... elastoplasticity and damage : multiscale kinematics, Int. J. Solids Struct. 40 (2003) 5669–5688. [17] C. Teodosiu, F. Sidoroff, A finite theory of
Ozaki, Sho
2016-01-01
The low-energy effective theories for gapped insulators are classified by three parameters: permittivity $\\epsilon$, permeability $\\mu$, and theta angle $\\theta$. Crystals with periodic $\\epsilon$ are known as photonic crystals. We here study the band structure of photons in a new type of crystals with periodic $\\theta$ (modulo $2\\pi$) in space, which we call the axion crystals. We find that the axion crystals have a number of new properties that the usual photonic crystals do not possess, such as the helicity-dependent photonic band gaps and the nonrelativistic gapless dispersion relation at small momentum. We briefly discuss possible realizations of axion crystals in condensed matter systems as well as high-energy physics.
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......, 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...
Density functional theory calculations of tetracene on low index surfaces of copper crystal
Institute of Scientific and Technical Information of China (English)
Dou Wei-Dong; Zhang Han-Jie; Bao Shi-Ning
2009-01-01
This paper carries out the density functional theory calculations to study the adsorbate-substrate interaction between tetracene and Cu substrates (Cu (110) and Cu (100) surface). On each of the surfaces, two kinds of geometry are calculated, namely 'flat-lying' mode and 'upright standing' mode. For 'flat-lying' geometry, the molecule is found to be aligned with its longer molecular axis along close-packed direction of the substrata surfaces. For 'upright standing' geometry, the long axis of tetracene is found to be parallel to the surface normal of the substrate on Cu (110) surface. However, tetracene appears as 'tilted' mode on Cu (100) surface. Structures with 'flat-lying' mode have much larger adsorption energy and charge transfer upon adsorption than that with 'upright standing' mode, indicating the preference of 'flat-lying' geometry on both Cu (110) and Cu (100) surface.
Interactions of carbon nanotubes in a nematic liquid crystal. I. Theory
Galerne, Yves
2016-04-01
Elongated and rodlike objects such as carbon nanotubes (CNTs) are studied when immersed in a nematic liquid crystal. Their interaction energy in a uniform nematic field depends on their orientation relative to the director n , and its minimum determines if they stabilize parallel or perpendicular to n . Using free energy calculations, we deduce the orientation at equilibrium that they choose in a uniform director field n or when they are in contact with a splay-bend disclination line. Naturally, the CNT orientations also depend on the anchoring conditions at their surface. Essentially, three types of anchorings are considered, planar, homeotropic, and Janus anchorings in the cases of weak and strong anchoring strengths. In the presence of a splay-bend disclination line, they are attracted toward it and ultimately, they get out of the colloidal dispersion to stick on it. Their orientation relative to the line is found to be parallel or perpendicular to it, again depending on the anchoring conditions. When a sufficient number of particles are deposited on a disclination line, we finally obtain a micro- or nanonecklace in the shape of a thin thread or of a bottle brush, according to the CNTs being oriented parallel or perpendicular to the disclination line, respectively. The system exhibits a rich versatility even if up to now the weak anchorings appear to be difficult to control. As discussed in the associated experimental paper, these necklaces could be a step toward interesting applications for realizing nanowires self-connected in three dimensions to predesignated electrodes. This method could provide a way to increase the number of transistors that may be connected together on a small volume.
Zeng, X. C.; Stroud, D.
1989-01-01
The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.
Energy Technology Data Exchange (ETDEWEB)
Han, Xiaodong, E-mail: xdhan@bjut.edu.cn [Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology (China); Wang, Lihua; Yue, Yonghai [Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology (China); Zhang, Ze, E-mail: zezhang@zju.edu.cn [Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology (China); Department of Materials Science, National Key Lab of Silicon Materials, Zhejiang University (China)
2015-04-15
In this review, we briefly introduce our in situ atomic-scale mechanical experimental technique (ASMET) for transmission electron microscopy (TEM), which can observe the atomic-scale deformation dynamics of materials. This in situ mechanical testing technique allows the deformation of TEM samples through a simultaneous double-tilt function, making atomic-scale mechanical microscopy feasible. This methodology is generally applicable to thin films, nanowires (NWs), tubes and regular TEM samples to allow investigation of the dynamics of mechanically stressed samples at the atomic scale. We show several examples of this technique applied to Pt and Cu single/polycrystalline specimens. The in situ atomic-scale observation revealed that when the feature size of these materials approaches the nano-scale, they often exhibit “unusual” deformation behaviours compared to their bulk counterparts. For example, in Cu single-crystalline NWs, the elastic–plastic transition is size-dependent. An ultra-large elastic strain of 7.2%, which approaches the theoretical elasticity limit, can be achieved as the diameter of the NWs decreases to ∼6 nm. The crossover plasticity transition from full dislocations to partial dislocations and twins was also discovered as the diameter of the single-crystalline Cu NWs decreased. For Pt nanocrystals (NC), the long-standing uncertainties of atomic-scale plastic deformation mechanisms in NC materials (grain size G less than 15 nm) were clarified. For larger grains with G<∼10 nm, we frequently observed movements and interactions of cross-grain full dislocations. For G between 6 and 10 nm, stacking faults resulting from partial dislocations become more frequent. For G<∼6 nm, the plasticity mechanism transforms from a mode of cross-grain dislocation to a collective grain rotation mechanism. This grain rotation process is mediated by grain boundary (GB) dislocations with the assistance of GB diffusion and shuffling. These in situ atomic
Abdolvand, Hamidreza; Daymond, Mark R.
2013-03-01
In-situ tensile tests are performed on Zircaloy-2 samples with various grain sizes to study twin inception and propagation. Orientation maps of some areas at the surface are measured before and after deformation, using the Electron BackScattered Diffraction (EBSD) technique. Strain fields of the same areas are determined using the digital image correlation technique and are compared with results from Crystal Plasticity Finite Element (CPFE) simulations. Different assumptions are made within the CPFE code to simulate twin propagation. It is observed that the predictions of different models does not really change from one model to another when statistical information on the twins is compared, yet local predictions for each grain, i.e. twin direction, twin variant selection, and twin inception site, do change. Also, it is shown that the twin Schmid factor can vary drastically within grains and that for those grains with a low tendency for twinning this variation may make them susceptible to twinning.
National Research Council Canada - National Science Library
Singhi, Anil Kumar; Vinoth, Bharathi; Kuruvilla, Sarah; Sivakumar, Kothandam
2015-01-01
Plastic bronchitis, a rare but serious clinical condition, commonly seen after Fontan surgeries in children, may be a manifestation of suboptimal adaptation to the cavopulmonary circulation with unfavorable hemodynamics...
An Semi-implicit Integration Scheme for Rate Dependent Crystal Plasticity%一种适用于率相关晶体塑性模型的准隐式积分算法
Institute of Scientific and Technical Information of China (English)
章海明; 董湘怀
2011-01-01
A semi-implicit integration scheme for rate dependent crystal plasticity is proposed in this paper. The algorithm is similar to the tangent modulus method. A modified hyperelastic frame is adopted to circumvent the troublesome incremental objectivity encountered by the hypoelastic crystal plasticity models, especially when Green-Naghdi material co-rotational coordi- nate system （MCCS） is used, e.g. in many commercial explicit FEM software. The algorithm combines the advantages of the tangent modulus method and the hyperelastic frame. This algorithm is implemented into ABAQUS/Explicit to simulate deep drawing of aluminum alloy sheets with initial different textures. The predication of the earing profiles shows good agreement with the experimental results, and it is also found that the proposed model is computationally efficient.%参考经典的切线系数法,采用向前梯度法对修正的超弹性晶体塑性模型进行本构方程积分,提出了一种新的准隐式积分算法。该算法采用基于中间构型的超弹性晶体塑性模型,无需更新晶粒取向相关的状态变量;采用修正的超弹性框架,无需进行由Green-Naghdi材料共旋引起的旋转变换。这种准隐式积分算法兼有超弹性模型和切线系数法的优点。通过对铝合金筒形件拉深的模拟表明,该晶体塑性模型能有效地预测不同初始织构产生的不同制耳现象,同时具有很高的计算效率。
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.
Institute of Scientific and Technical Information of China (English)
履之
1994-01-01
Already ubiquitous in homes and cars, plastic is now appearing inbridges. An academic-industrial consortium based at the University ofCalifornia in San Diego is launching a three-year research program aimed atdeveloping the world’s first plastic highway bridge, a 450-foot span madeentirely from glass-,carbon,and polymer-fiber-reinforced composite mate-rials, the stuff of military aircraft. It will cross Interstate 5 to connect thetwo sides of the school’s campus.
Nematic Liquid Crystals: From Maier-Saupe to a Continuum Theory
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.
A constrained theory for single crystal shape memory wires with application to restrained recovery
Rizzoni, Raffaella
2011-07-01
The theory of thin wires developed in Dret and Meunier (Comptes Rendus de l'Académie des Sciences. Série I. Mathématique 337:143-147, 2003) is adapted to phase-transforming materials with large elastic moduli in the sense discussed in James and Rizzoni (J Elast 59:399-436, 2000). The result is a one-dimensional constitutive model for shape memory wires, characterized by a small number of material constants. The model is used to analyze self-accommodated and detwinned microstructures and to study superelasticity. It also turns out that the model successfully reproduces the behavior of shape memory wires in experiments of restrained recovery (Tsoi et al. in Mater Sci Eng A 368:299-310, 2004; Tsoi in 50:3535-3544, 2002; S̆ittner et al. in Mater Sci Eng A 286:298-311, 2000; vokoun in Smart Mater Struct 12:680-685, 2003; Zheng and Cui in Intermetallics 12:1305-1309, 2004; Zheng et al. in J Mater Sci Technol 20(4):390-394, 2004). In particular, the model is able to predict the shift to higher transformation temperatures on heating. The model also captures the effect of prestraining on the evolution of the recovery stress and of the martensite volume fraction.
Incipient plasticity in metallic thin films
Soer, W. A.; De Hosson, J. Th. M.; Minor, A. M.; Shan, Z.; Asif, S. A. Syed; Warren, O. L.
2007-01-01
The authors have compared the incipient plastic behaviors of Al and Al-Mg thin films during indentation under load control and displacement control. In Al-Mg, solute pinning limits the ability of dislocations to propagate into the crystal and thus substantially affects the appearance of plastic inst
Multiscale modeling and synaptic plasticity.
Bhalla, Upinder S
2014-01-01
Synaptic plasticity is a major convergence point for theory and computation, and the process of plasticity engages physiology, cell, and molecular biology. In its many manifestations, plasticity is at the hub of basic neuroscience questions about memory and development, as well as more medically themed questions of neural damage and recovery. As an important cellular locus of memory, synaptic plasticity has received a huge amount of experimental and theoretical attention. If computational models have tended to pick specific aspects of plasticity, such as STDP, and reduce them to an equation, some experimental studies are equally guilty of oversimplification each time they identify a new molecule and declare it to be the last word in plasticity and learning. Multiscale modeling begins with the acknowledgment that synaptic function spans many levels of signaling, and these are so tightly coupled that we risk losing essential features of plasticity if we focus exclusively on any one level. Despite the technical challenges and gaps in data for model specification, an increasing number of multiscale modeling studies have taken on key questions in plasticity. These have provided new insights, but importantly, they have opened new avenues for questioning. This review discusses a wide range of multiscale models in plasticity, including their technical landscape and their implications.
GREEN PLASTIC: A NEW PLASTIC FOR PACKAGING
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...
Hughes, Stephen; Yao, P
2009-03-02
We present a rigorous medium-dependent theory for describing the quantum field emitted and detected from a single quantum dot exciton, strongly coupled to a planar photonic crystal nanocavity, from which the exact spectrum is derived. By using simple mode decomposition techniques, this exact spectrum is subsequently reduced to two separate user-friendly forms, in terms of the leaky cavity mode emission and the radiation mode emission. On application to study exciton-cavity coupling in the strong coupling regime, besides a pronounced modification of the usual vacuum Rabi spectral doublet, we predict several new effects associated with the leaky cavity mode emission, including the appearance of an off-resonance cavity mode and a loss-induced on-resonance spectral triplet. The cavity mode emission is shown to completely dominate the emitted spectrum, even for large cavity-exciton detunings, whereby the usual cavity-QED formulas developed for radiation-mode emission drastically fail. These predictions are in qualitative agreement with several "mystery observations" reported in recent experiments, and apply to a wide range of semiconductor cavities.
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
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
Due to the significant thermal-mechanical effects during hot spot formation in PBX explosives,a thermodynamic constitutive model has been constructed for HMX anisotropic single crystal subjected to dynamic impact loading. The crystal plasticity model based on dislocation dynamics theory was employed to describe the anisotropic plastic behavior along the preferential slip systems. A modified equation of state (EOS) was introduced into the constitutive equations through the decomposing stress tensor and the nonlinear elasticity for materials was taken into account. The one-dimensional strain impact simulations for HMX single crystal and quasi-bicrystal were performed respectively,in which the cohesive elements were inserted over the interface areas for the latter. The predicted particle velocities for the single crystal sample agreed well with the experimental results in the literature. Furthermore,the effects of crystal orientations,interface,misorientations on localized strain,stress and temperature distributions were predicted and discussed.
Concepts for integrating plastic anisotropy into metal forming simulations
Energy Technology Data Exchange (ETDEWEB)
Raabe, D.; Roters, F. [Max-Planck-Institut fuer Eisenforschung GmbH, Duesseldorf (Germany). Abt. fuer Mikrostrukturphysik; Klose, P.; Engl, B.; Imlau, K.P.; Friedel, F. [Research and Development, Quality Engineering, and Materials Testing, Thyssen Krupp Stahl AG, Duisburg (Germany)
2002-04-01
Modern metal forming and crash simulations are usually based on the finite element method. Aims of such simulations are typically the prediction of the material shape, failure, and mechanical properties during deformation. Further goals lie in the computer assisted lay-out of manufacturing tools used for intricate processing steps. Any such simulation requires that the material under investigation is specified in terms of its respective constitutive behavior. Modern finite element simulations typically use three sets of material input data, covering hardening, forming limits, and anisotropy. The current article is about the latter aspect. It reviews different empirical and physically based concepts for the integration of the elastic-plastic anisotropy into metal forming finite element simulations. Particular pronunciation is placed on the discussion of the crystallographic anisotropy of polycrystalline material rather than on aspects associated with topological or morphological microstructure anisotropy. The reviewed anisotropy concepts are empirical yield surface approximations, yield surface formulations based on crystallographic homogenization theory, combinations of finite element and homogenization approaches, the crystal plasticity finite element method, and the recently introduced texture component crystal plasticity finite element method. The paper presents the basic physical approaches behind the different methods and discusses engineering aspects such as scalability, flexibility, and texture update in the course of a forming simulation. (orig.)
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
de Lasson, Jakob Rosenkrantz; Mørk, Jesper; Gregersen, Niels
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, 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-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.
Rubin, Bruce K
2016-09-01
Plastic bronchitis is an uncommon and probably underrecognized disorder, diagnosed by the expectoration or bronchoscopic removal of firm, cohesive, branching casts. It should not be confused with purulent mucous plugging of the airway as seen in patients with cystic fibrosis or bronchiectasis. Few medications have been shown to be effective and some are now recognized as potentially harmful. Current research directions in plastic bronchitis research include understanding the genetics of lymphatic development and maldevelopment, determining how abnormal lymphatic malformations contribute to cast formation, and developing new treatments. Copyright © 2016 Elsevier Inc. All rights reserved.
Effective dislocation lines in continuously dislocated crystals. III. Kinematics
Trzesowski, Andrzej
2007-01-01
A class of congruences of principal Volterra-type effective dislocation lines associated with a dislocation density tensor is distinguished in order to investigate the kinematics of continuized defective crystals in terms of their dislocation densities (tensorial as well as scalar). Moreover, it shown, basing oneself on a formula defining the mean curvature of glide surfaces for principal edge effective dislocation lines, that the considered kinematics of continuized defective crystals is consistent with some relations appearing in the physical theory of plasticity (e.g. with the Orowan-type kinematic relations and with the treatment of shear stresses as driving stresses of moving dislocations).
Mixed plastics recycling technology
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.
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...
Roggen, Marjolein
1998-01-01
De zonnecel van de toekomst is in de maak. Onderzoekers van uiteenlopend pluimage werken eendrachtig aan een plastic zonnecel. De basis is technisch gelegd met een optimale, door invallend licht veroorzaakte, vorming van ladingdragers binnen een composiet van polymeren en buckyballs. Nu is het zaak
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.)
Energy Technology Data Exchange (ETDEWEB)
Delafosse, D.; Girardin, G. [Ecole Nationale Superieure des Mines de Saint-Etienne, Centre SMS, PECM-CNRS, 42 - Saint-Etienne (France)
2007-07-01
The aim of this work is to validate and to experimentally characterize the potential and limits of an approach based on an elastic theory of crystal defects. At first, is macroscopically characterized the dynamic interactions of hydrogen-dislocations by aging tests. Then, the hydrogen influence on plasticity mechanisms is estimated while being supported by classical analytical models of the elastic theory of dislocations. At last, is experimentally analyzed the hydrogen influence on the gliding stress of CFC materials with model materials. (O.M.)
... PSN PSEN GRAFT Contact Us News Plastic Surgery Statistics Plastic surgery procedural statistics from the American Society of Plastic Surgeons. Statistics by Year Print 2016 Plastic Surgery Statistics 2015 ...
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 fr
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 fr
Directory of Open Access Journals (Sweden)
Anil Kumar Singhi
2015-01-01
Full Text Available Plastic bronchitis, a rare but serious clinical condition, commonly seen after Fontan surgeries in children, may be a manifestation of suboptimal adaptation to the cavopulmonary circulation with unfavorable hemodynamics. They are ominous with poor prognosis. Sometimes, infection or airway reactivity may provoke cast bronchitis as a two-step insult on a vulnerable vascular bed. In such instances, aggressive management leads to longer survival. This report of cast bronchitis discusses its current understanding.
Liu, Taifeng; Zhou, Xin; Dupuis, Michel; Li, Can
2015-09-28
Charge separation among different crystal facets of a semiconductor has been observed experimentally, but the underlying reasons behind this phenomenon are unknown. In this work, the activation energies of carrier hopping and the mobility of electron/hole transport along seven low-index crystal orientations of bulk BiVO4 have been calculated using a small polaron model. The calculated mobility and our previous experimental results reveal that there is a parallel relationship between the carrier mobility along the crystal axis and the carrier preferred accumulation on the corresponding crystal facets. It is proposed that the mobility of electrons (or holes) along the crystal axis [hkl] might be essentially related to the charge separation among the indices of corresponding facets (hkl); namely, the mobility of electrons (or holes) along the crystal axis [hkl] is the largest among all possible crystal axes, and the photogenerated electrons (or holes) tend to be accumulated on the indices of the corresponding facet (hkl) when the surface factors like surface band bending, surface energetic differences, etc. are not considered.
Isothermal and nonisothermal crystallization kinetics of bio-sourced nylon 69☆
Institute of Scientific and Technical Information of China (English)
Zhijuan Sun; Xiao Wang; Fei Guo; Chunyue Jiang; Qinmin Pan
2016-01-01
Bio-sourced nylon 69, one of promising engineering plastics, has a great potential in developing sustainable tech-nology and various commercial applications. Isothermal and nonisothermal crystal ization kinetics of nylon 69 is a base to optimize the process conditions and establish the structure–property correlations for nylon 69, and it is also highly beneficial for successful applications of nylon products in industry. Isothermal and nonisothermal crystallization kinetics has been investigated by differential scanning calorimetry for nylon 69, bio-sourced even–odd nylon. The isothermal crystal ization kinetics has been analyzed by the Avrami equation, the calculated Avrami exponent at various crystallization temperatures falls into the range of 2.28 and 2.86. In addition, the Avrami equation modified by Jeziorny and the equation suggested by Mo have been adopted to study the nonisothermal crystallization. The activation energies for isothermal and nonisothermal crystallization have also been determined. The study demonstrates that the crystallization model of nylon 69 might be a two-dimensional (circular) growth at both isothermal and nonisothermal crystallization conditions. Furthermore, the value of the crystal ization rate parameter (K) decreases significantly but the crystal ization half-time (t1/2) increases with the increase of the isothermal crystal ization temperature. To nonisothermal crystal ization, the crystallization rate increases as the cooling rate increases according to the analysis of Jeziorny's theory. The re-sults of Mo's theory suggest that a faster cooling rate is required to reach a higher relative degree of crystal inity in a unit of time, and crystallization rate decreases when the relative degree of crystallinity increases at nonisothermal crystal ization conditions.
Studies of elastic-plastic instabilities
DEFF Research Database (Denmark)
Tvergaard, Viggo
1999-01-01
Analyses of plastic instabilities are reviewed, with focus on results in structural mechanics as well as continuum mechanics. First the basic theories for bifurcation and post-bifurcation behavior are briefly presented. Then, localization of plastic flow is discussed, including shear band formation...... in solids, localized necking in biaxially stretched metal sheets, and the analogous phenomenon of buckling localization in structures. Also some recent results for cavitation instabilities in elastic-plastic solids are reviewed....
Zhang, Yanqiu; Jiang, Shuyong; Hu, Li; Zhao, Yanan; Sun, Dong
2017-10-01
The behavior of primary static recrystallization (SRX) in a NiTiFe shape memory alloy (SMA) subjected to cold canning compression was investigated using the coupling crystal plasticity finite element method (CPFEM) with the cellular automaton (CA) method, where the distribution of the dislocation density and the deformed grain topology quantified by CPFEM were used as the input for the subsequent SRX simulation performed using the CA method. The simulation results were confirmed by the experimental ones in terms of microstructures, average grain size and recrystallization fraction, which indicates that the proposed coupling method is well able to describe the SRX behavior of the NiTiFe SMA. The results show that the dislocation density exhibits an inhomogeneous distribution in the deformed sample and the recrystallization nuclei mainly concentrate on zones where the dislocation density is relatively higher. An increase in the compressive deformation degree leads to an increase in nucleation rate and a decrease in grain boundary spaces in the compression direction, which reduces the growth spaces for the SRX nuclei and impedes their further growth. In addition, both the mechanisms of local grain refinement in the incomplete SRX and the influence of compressive deformation degree on the grain size of SRX were vividly illustrated by the corresponding physical models.
Seidler, Tomasz; Stadnicka, Katarzyna; Champagne, Benoît
2013-09-21
In this paper it is shown that modest calculations combining first principles evaluations of the molecular properties with electrostatic interaction schemes to account for the crystal environment effects are reliable for predicting and interpreting the experimentally measured electric linear and second-order nonlinear optical susceptibilities of molecular crystals within the experimental error bars. This is illustrated by considering two molecular crystals, namely: 2-methyl-4-nitroaniline and 4-(N,N-dimethylamino)-3-acetamidonitrobenzene. Three types of surrounding effects should be accounted for (i) the polarization due to the surrounding molecules, described here by static electric fields originating from their electric dipoles or charge distributions, (ii) the intermolecular interactions, which affect the geometry and particularly the molecular conformation, and (iii) the screening of the external electric field by the constitutive molecules. This study further highlights the role of electron correlation on the linear and nonlinear responses of molecular crystals and the challenge of describing frequency dispersion.
Size effect in plastically deformed passivated thin films
Institute of Scientific and Technical Information of China (English)
HWANG; Keh-Chih
2009-01-01
The flow theory of mechanism-based strain gradient plasticity theory (MSG) developed by Qiu et al. (2003) is extended for incompressible material. The MSG flow theory is used to predict the increase of plastic work hardening for plane strain tension of surface-passivated Cu thin film. The theoretical predictions agree well with experiments for suitably chosen material parameters.
Energy Technology Data Exchange (ETDEWEB)
Louchev, Oleg A.; Saito, Norihito; Wada, Satoshi [Center for Advanced Photonics, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Hatano, Hideki; Kitamura, Kenji [National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan)
2013-11-28
Using our experimental data for ns pulsed second harmonic generation (SHG) by periodically poled stoichiometric LiTaO{sub 3} (PPSLT) crystals, we consider in detail the mechanism underlying laser-induced damage in ferroelectric crystals. This mechanism involves generation and heating of free electrons, providing an effective kinetic pathway for electric breakdown and crystal damage in ns pulsed operation via combined two-photon absorption (TPA) and induced pyroelectric field. In particular, a temperature increase in the lattice of ≈1 K induced initially by ns SHG and TPA at the rear of operating PPSLT crystal is found to induce a gradient of spontaneous polarization generating a pyroelectric field of ≈10 kV/cm, accelerating free electrons generated by TPA to an energy of ≈10 eV, followed by impact ionization and crystal damage. Under the damage threshold for ns operation, the impact ionization does not lead to the avalanche-like increase of free electron density, in contrast to the case of shorter ps and fs pulses. However, the total number of collisions by free electrons, ≈10{sup 18} cm{sup −3} (generated during the pulse and accelerated to the energy of ≈10 eV), can produce widespread structural defects, which by entrapping electrons dramatically increase linear absorption for both harmonics in subsequent pulses, creating a positive feedback for crystal lattice heating, pyroelectric field and crystal damage. Under pulse repetition, defect generation starting from the rear of the crystal can propagate towards its center and front side producing damage tracks along the laser beam and stopping SHG. Theoretical analysis leads to numerical estimates and analytical approximation for the threshold laser fluence for onset of this damage mechanism, which agree well with our (i) experiments for the input 1064 nm radiation in 6.8 kHz pulsed SHG by PPSLT crystal, (ii) pulsed low frequency 532 nm radiation transmission experiments, and also (iii) with the data
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 opti...
The Prism Plastic Calorimeter (PPC)
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.
Time between plastic displacements of elasto-plastic oscillators subject to Gaussian white noise
DEFF Research Database (Denmark)
Tarp-Johansen, Niels Jacob; Ditlevsen, Ove Dalager
2001-01-01
A one degree of freedom elasto-plastic oscillator subject to stationary Gaussian white noise has a plastic displacement response process of intermittent character. During shorter or longer time intervals the oscillator vibrates within the elastic domain without undergoing any plastic displacements....... These pieces of elastic response cannot be distinguished from conditional Gaussian response samples given that they are within the elasticity limits. Therefore, suitable Gaussian process theory can be applied to these pieces. Typically the plastic displacements occur in clumps of random plastic displacements...
Constraints on the evolution of phenotypic plasticity: limits and costs of phenotype and plasticity.
Murren, C J; Auld, J R; Callahan, H; Ghalambor, C K; Handelsman, C A; Heskel, M A; Kingsolver, J G; Maclean, H J; Masel, J; Maughan, H; Pfennig, D W; Relyea, R A; Seiter, S; Snell-Rood, E; Steiner, U K; Schlichting, C D
2015-10-01
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 costly. In addition, we examine opportunities to offset costs of phenotypes through ontogeny, amelioration of phenotypic costs across environments, and the condition-dependent hypothesis. We propose avenues of further inquiry in the limits of plasticity using new and classic methods of ecological parameterization, phylogenetics and omics in the context of answering questions on the constraints of plasticity. Given plasticity's key role in coping with environmental change, approaches spanning the spectrum from applied to basic will greatly enrich our understanding of the evolution of plasticity and resolve our understanding of limits.
Energy Technology Data Exchange (ETDEWEB)
Yu, Ching-Feng [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Cheng, Hsien-Chie, E-mail: hccheng@fcu.edu.tw [Department of Aerospace and Systems Engineering, Feng Chia University, Taichung 40724, Taiwan (China); Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)
2015-01-15
Highlights: • The mechanical and thermodynamic properties of AuIn{sub 2} are reported for the first time. • The calculated lattice constants and elastic properties of AuIn{sub 2} are consistent with the literature data. • The results reveal that AuIn{sub 2} demonstrates low elastic anisotropy, low hardness and high ductility. • It is worth to note that the anisotropic AuIn{sub 2} tends to become elastically isotropic as hydrostatic pressure increases. - Abstract: The structural, mechanical and thermodynamic properties of cubic AuIn{sub 2} crystal in the cubic fluorite structure, and also their temperature, hydrostatic pressure and direction dependences are investigated using first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice constants of AuIn{sub 2} single crystal are first evaluated, by which its hydrostatic pressure-dependent elastic constants are also derived. Then, the hydrostatic pressure-dependent mechanical characteristics of the single crystal, including ductile/brittle behavior and elastic anisotropy, are explored according to the characterized angular character of atomic bonding, Zener anisotropy factor and directional Young’s modulus. Moreover, the polycrystalline elastic properties of AuIn{sub 2}, such as bulk modulus, shear modulus and Young’s modulus, and its ductile/brittle and microhardness characteristics are assessed versus hydrostatic pressure. Finally, the temperature-dependent Debye temperature and heat capacity of AuIn{sub 2} single crystal are investigated by quasi-harmonic Debye modeling. The present results reveal that AuIn{sub 2} crystal demonstrates low elastic anisotropy, low hardness and high ductility. Furthermore, its heat capacity strictly follows the Debye T{sup 3}-law at temperatures below the Debye temperature, and reaches the Dulong–Petit limit at temperatures far above the Debye temperature.
Indian Academy of Sciences (India)
M Talebian; E Talebian; A Abdi
2012-05-01
We obtained an approximation of the force ﬁeld of -quartz crystal using a new idea of applying density functional theory [J Purton, R Jones, C R A Catlow and M Leslie, Phys. Chem. Minerals 19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals 18, 231 (1991)] in 6−311+G(2d) basis set for H16Si7O6 cluster and included a unit cell of the lattice. The advantage of our method is the increase in the speed of calculations and the better adaption of simulation results with the experimental data.
Institute of Scientific and Technical Information of China (English)
邱宝象; 王效贵; 高增梁; Jiang Y
2011-01-01
提出预测缺口构件疲劳寿命的多轴局部应力应变法.采用Armstrong-Frederick (A-F)类循环塑性理论,描述具有非Masing特性的16MnR材料的循环塑性行为.结合A-F类循环塑性模型和增量式Neuber法,分析比例和非比例加载下缺口根部处的多轴应力应变状态.将局部应力应变应用于基于临界面的多轴疲劳损伤模型,对缺口构件进行疲劳损伤分析和疲劳寿命预测.分析结果表明,基于A-F类循环塑性理论的多轴局部应力应变法,能很好地描述缺口根部处的多轴应力应变状态,疲劳寿命的预测结果与试验数据基本吻合.%A multiaxial local stress-strain method was proposed to predict the fatigue life of notched components. The Armstrong-Frederick (A-F) type cyclic plasticity theory was adopted to describe the cyclic plasticity behavior. This newly developed cyclic plasticity theory is able to characterize the non-Masing behavior of 16MnR steel. The multiaxial stress-strain state at the notch root of notched components subjected to proportional and non-proportional loading was predicted by combining the A-F cyclic plasticity model and the incremental Neuber's rule. On the basis of the multiaxial local stress-strain state and a critical plane based multiaxial fatigue damage criterion, the fatigue damage of the notched components was analyzed and then the fatigue life was predicted. The numerical results show that the proposed multiaxial local stress-strain method can describe the multiaxial stress state at the notch root very well, and the predicted fatigue lives correlate well with the experimental data.
Gratz, Andrew J.; Bird, Peter
1993-01-01
The range of the measured quartz dissolution rates, as a function of temperature and pOH, extent of saturation, and ionic strength, is extended to cover a wider range of solution chemistries, using the negative crystal methodology of Gratz et al. (1990) to measure the dissolution rate. A simple rate law describing the quartz dissolution kinetics above the point of zero charge of quartz is derived for ionic strengths above 0.003 m. Measurements were performed on some defective crystals, and the mathematics of step motion was developed for quartz dissolution and was compared with rough-face behavior using two different models.
Fillaux, François
2011-01-01
The crystal of benzoic acid is comprised of tautomeric centrosymmetric dimers linked through bistable hydrogen bonds. Statistical disorder of the bonding protons is excluded by neutron diffraction from 6 K to 293 K. In addition to diffraction data, vibrational spectra and relaxation rates measured with solid-state-NMR and quasi-elastic neutron scattering are consistent with wave-like, rather than particle-like protons. We present a macroscopic-scale quantum theory for the bonding protons represented by a periodic lattice of fermions. The adiabatic separation, the exclusion principle, and the antisymmetry postulate yield a static lattice-state immune to decoherence. According to the theory of quantum measurements, vibrational spectroscopy and relaxometry involve realizations of decoherence-free Bloch states for nonlocal symmetry species that did not exist before the measurement. The eigen states are fully determined by three temperature-independent parameters which are effectively measured: the energy differen...
Karthiga Devi, P.; Venkatachalam, K.; Poonkothai, M.
2016-09-01
The organic crystal 4-aminopyridinium 4-hydroxy benzoate hydrate was grown using slow evaporation method. Various characterization techniques such as single crystal X-ray diffraction, powder X-ray diffraction, FTIR, UV-visible-NIR spectroscopy and thermal analysis (TG-DSC) were employed to assay the structure and properties of the grown crystal. The antimicrobial evaluation of 4-aminopyridinium 4-hydroxy benzoate hydrate crystal was also performed against some bacteria and fungi. The minimum inhibitory concentration (MIC) values of 4-aminopyridinium 4-hydroxy benzoate hydrate were determined for bacterial and fungal strains. The assessment of optimized structure of the molecule and vibrational frequencies were done using DFT/B3LYP method with 6-31 G (d, p) basis set. The stability of the molecule, hyperconjugative interactions, delocalization of charges and intermolecular hydrogen bond were studied by applying natural bond orbital (NBO) analysis. TD-DFT method employing polarizable continuum model (PCM) was used to examine the electronic absorption spectrum. Evaluation of molecular electrostatic potential (MEP), Mulliken population charges and nonlinear optical (NLO) properties were also carried out. In addition, from the optimized geometry, frontier molecular orbitals analysis was executed.
Petrie, Simon; Gatt, Phillip; Stranger, Rob; Pace, Ron J
2012-08-28
Density functional theory (DFT) calculations are reported for a set of model compounds intended to represent the structure of the Photosystem II (PSII) water oxidising complex (WOC) as determined by the recent 1.9 Å resolution single crystal X-ray diffraction (XRD) study of Umena et al. In contrast with several other theoretical studies addressing this structure, we find that it is not necessary to invoke photoreduction of the crystalline sample below the S(1)'resting state' in order to rationalise the observed WOC geometry. Our results are consistent with crystallised PSII in the S(1) state, with S(1) corresponding to either (Mn(III))(4) or (Mn(III))(2)(Mn(IV))(2) as required by the two competing paradigms for the WOC oxidation state pattern. Of these two paradigms, the 'low-oxidation-state' paradigm provides a better match for the crystal structure, with the comparatively long Mn(2)-Mn(3) distance in particular proving difficult to reconcile with the 'high-oxidation-state' model. Best agreement with the set of metal-metal distances is obtained with a S(1) model featuring μ-O, μ-OH bridging between Mn(3) and Mn(4) and deprotonation of one water ligand on Mn(4). Theoretical modelling of the 1.9 Å structure is an important step in assessing the validity of this recent crystal structure, with implications for our understanding of the mechanism of water oxidation by PSII.
Maschio, Lorenzo; Usvyat, Denis; Schütz, Martin; Civalleri, Bartolomeo
2010-04-07
We have calculated the equilibrium geometry, formation energy, and bulk modulus of two molecular bulk crystals, NH(3) and CO(2), at the periodic post-Hartree-Fock correlated level. The dependence of the results on the basis set has been analyzed, by employing basis sets up to aug-cc-pVQZ quality. In the calculations, we used the periodic local Møller-Plesset second order perturbation theory (LMP2), implemented in the CRYSCOR program. Multipolar expansion techniques, as well as density fitting, are employed in this code to reduce the number of and to factorize the required electron repulsion integrals; as a consequence of that, the computational cost for the correlation part of the calculations is comparable to that of the Hartree-Fock. Auxiliary calculations performed on molecular dimers are also reported to verify the accuracy of the LMP2 approach and of the basis sets used. Furthermore, the effect of spin-component scaling has been investigated for the two crystals. One intention of the present paper is also to lay out and specify the computational setup, which is generally applicable for accurate CRYSCOR calculations on molecular crystals.
Institute of Scientific and Technical Information of China (English)
曾毓群; 郭永胜; 吴冰斌; 洪响; 吴凯; 钟开富
2015-01-01
通过简单、易于工业化的重结晶方法制备了高纯1-甲基-1-乙基吡咯烷鎓双(三氟甲基磺酰)亚胺盐(P12TFSI)塑晶化合物.在此化合物中加入30%(摩尔分数, x)双(氟磺酰)亚胺锂(LiFSI)后,得到P12TFSI/LiFSI塑晶基离子液体.采用循环伏安法、恒电压极化法及恒电流充放电法等电化学方法考察了该离子液体的电化学窗口、铝箔集流体的腐蚀性及电池性能.结果表明,该离子液体电解质具有5.00 V的电化学窗口,室温离子电导率达到0.92 mS∙cm-1,且不腐蚀Al集流体.以该塑晶离子液体作为电解液组装的实验电池LiCoO2/Li表现出良好的充放电特性及循环性能,在较低倍率下能够和使用碳酸酯类电解液组装的实验电池的性能相媲美.在4.50 V高电压下,循环20周后,容量仍能保持在175 mAh∙g-1,容量保持率为95.1%.这些结果说明该离子液体在高性能锂二次电池中具有良好的应用前景.%Highly pure plastic crystal, 1-ethyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl) imide (P12TFSI), was synthesized and purified by an easily industrializable recrystal ization method. The P12TFSI/LiFSI ionic liquid was obtained by mixing P12TFSI with 30%(molar fraction, x) LiFSI. Electrochemical characterization methods including cyclic voltammetry, constant voltage polarization and charge/discharge at constant current were used to investigate the electrochemical window, stability vs Al corrosion, and battery performance of the ionic liquid. A wide electrochemical window of 5.00 V, non-corrosion of the Al current col ector, and 0.92 mS∙cm-1 of ionic conductivity at room temperature were observed. LiCoO2/Li batteries assembled using this ionic liquid electrolyte showed good charge-discharge characteristics and cycle performance, comparable with those of carbonate-based electrolyte at low rate. The specific capacity of the LiCoO2 remained 175 mAh∙g-1 after 20 cycles (95.1%capacity retention) despite
Overcoming maladaptive plasticity through plastic compensation
Directory of Open Access Journals (Sweden)
Matthew R.J. MORRIS, Sean M. ROGERS
2013-08-01
Full Text Available Most species evolve within fluctuating environments, and have developed adaptations to meet the challenges posed by environmental heterogeneity. One such adaptation is phenotypic plasticity, or the ability of a single genotype to produce multiple environmentally-induced phenotypes. Yet, not all plasticity is adaptive. Despite the renewed interest in adaptive phenotypic plasticity and its consequences for evolution, much less is known about maladaptive plasticity. However, maladaptive plasticity is likely an important driver of phenotypic similarity among populations living in different environments. This paper traces four strategies for overcoming maladaptive plasticity that result in phenotypic similarity, two of which involve genetic changes (standing genetic variation, genetic compensation and two of which do not (standing epigenetic variation, plastic compensation. Plastic compensation is defined as adaptive plasticity overcoming maladaptive plasticity. In particular, plastic compensation may increase the likelihood of genetic compensation by facilitating population persistence. We provide key terms to disentangle these aspects of phenotypic plasticity and introduce examples to reinforce the potential importance of plastic compensation for understanding evolutionary change [Current Zoology 59 (4: 526–536, 2013].
Overcoming maladaptive plasticity through plastic compensation
Institute of Scientific and Technical Information of China (English)
Matthew R.J.MORRIS; Sean M.ROGERS
2013-01-01
Most species evolve within fluctuating environments,and have developed adaptations to meet the challenges posed by environmental heterogeneity.One such adaptation is phenotypic plasticity,or the ability of a single genotype to produce multiple environmentally-induced phenotypes.Yet,not all plasticity is adaptive.Despite the renewed interest in adaptive phenotypic plasticity and its consequences for evolution,much less is known about maladaptive plasticity.However,maladaptive plasticity is likely an important driver of phenotypic similarity among populations living in different environments.This paper traces four strategies for overcoming maladaptive plasticity that result in phenotypic similarity,two of which involve genetic changes (standing genetic variation,genetic compensation) and two of which do not (standing epigenetic variation,plastic compensation).Plastic compensation is defined as adaptive plasticity overcoming maladaptive plasticity.In particular,plastic compensation may increase the likelihood of genetic compensation by facilitating population persistence.We provide key terms to disentangle these aspects of phenotypic plasticity and introduce examples to reinforce the potential importance of plastic compensation for understanding evolutionary change.
Avazpour, A; Avazpour, L
2010-12-28
This article applies the density functional theory to confined liquid crystals, comprised of ellipsoidal shaped particles interacting through the hard Gaussian overlap (HGO) potential. The extended restricted orientation model proposed by Moradi and co-workers [J. Phys.: Condens. Matter 17, 5625 (2005)] is used to study the surface anchoring. The excess free energy is calculated as a functional expansion of density around a reference homogeneous fluid. The pair direct correlation function (DCF) of a homogeneous HGO fluid is approximated, based on the optimized sum of Percus-Yevick and Roth DCF for hard spheres; the anisotropy introduced by means of the closest approach parameter, the expression proposed by Marko [Physica B 392, 242 (2007)] for DCF of HGO, and hard ellipsoids were used. In this study we extend an our previous work [Phys. Rev. E 72, 061706 (2005)] on the anchoring behavior of hard particle liquid crystal model, by studying the effect of changing the particle-substrate contact function instead of hard needle-wall potentials. We use the two particle-surface potentials: the HGO-sphere and the HGO-surface potentials. The average number density and order parameter profiles of a confined HGO fluid are obtained using the two particle-wall potentials. For bulk isotropic liquid, the results are in agreement with the Monte Carlo simulation of Barmes and Cleaver [Phys. Rev. E 71, 021705 (2005)]. Also, for the bulk nematic phase, the theory gives the correct density profile and order parameter between the walls.
da Silva, M. B.; Francisco, T. S.; Maia, F. F.; Caetano, E. W. S.; Fulco, U. L.; Albuquerque, E. L.; Freire, V. N.
2017-08-01
The development of low cost and environmentally friendly organic electronic/optoelectronic devices has attracted a lot of interest. The integration of DNA and RNA nucleobases to improve the performance of organic light-emitting diodes has been proposed recently [Gomez et al., Sci. Rep. 4, 7105 (2014), 10.1038/srep07105], notwithstanding limited experimental and theoretical information on the optoelectronic properties of DNA/RNA thin films. As a contribution to an improved understanding of DNA/RNA-based devices in the solid state, we have performed in this paper dispersion corrected density functional theory (DFT) and time-dependent DFT (TDDFT) calculations to obtain the optimized geometries, Kohn-Sham band structures and orbitals, charge distribution, optical absorption, Frenkel exciton binding energies, and complex dielectric functions of the five DNA/RNA nucleobase anhydrous crystals, namely cytosine, guanine, adenine, thymine, and uracil. Optical absorption measurements on DNA/RNA nucleobase powders were also performed for comparison with the simulations. An improvement on the local density approximation (LDA) description of the lattice parameter estimates was achieved considering the generalized gradient approach (GGA) with a semiempirical dispersion correction scheme in comparison with structural x-ray data found in the literature. Energy gap correction using the Δ-sol methodology provided a good agreement between theory and experimental estimates from our optical absorption data, greatly surpassing the quality of previous simulations. Effective masses for the carriers were also found, indicating that the guanine crystal as well as the cytosine one (although with some drawbacks) has potential applications in optoelectronics as a direct gap semiconductor, with the other nucleobases presenting either a semiconductor or an insulator character depending on the carrier type. The complex dielectric function exhibits a high degree of anisotropy for different states
Generalized Plastic Mechanics and Its Application
Institute of Scientific and Technical Information of China (English)
Zheng Yingren; Kong Liang
2006-01-01
The development of geotechnical plasticity is reviewed and some problems of applying the classical plastic mechanics (CPM) to geomaterials are analyzed, and then CPM's three hypotheses not fitted the deformation mechanism of geomaterials are pointed out. By giving up the three hypotheses, a generalized plastic potential theory can be obtained from solid mechanics directly, and then the traditional plastic mechanics can be changed to a more generalized plastic mechanics, namely generalized plastic mechanics (GPM). The GPM adopts the component theory as theoretical base, so it can reflect the influence of transition of stress path. The unreasonable phenomena such as excessive dilatancy caused by adopting the normality-flow law can be avoided, and the error caused by the arbitrary assumption of plastic potential surfaces cannot be produced. The yield surface theory, hardening laws and stress-strain relations of GPM are given, and a GPM including the rotation of principal stress axes is also established. It is pointed out that the yield condition is a state parameter as well as a test parameter, and it can only be given by test. After the practical application, it is shown that the GPM cannot only be applied to the modeling theory of geomaterials but also to other fields of geomechanics such as limit analysis.
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......, good strength and long durability. Recycling of plastic waste from production is well-established, while recycling of postconsumer plastic waste still is in its infancy. This chapter describes briefly how plastic is produced and how waste plastic is recycled in the industry. Quality requirements...
1987-12-01
Axial Load Histories." CEAE Dept. University of Colorado. Boulder. Colorado (1983). I £ 1-12 2. THEORETICAL FOUNDATIONS OF THE THEORY 2.1 Basic...Gerstle and H. Y. Ko. "Stress-Strain Curves for Concrete Under Multiaxial Load Histories." CEAE Department. University of Colorado. Boulder. (1983
Microstructure, Slip Systems and Yield Stress Anisotropy in Plastic Deformation
DEFF Research Database (Denmark)
Winther, Grethe; You, Ze Sheng; Lu, Lei
The highly anisotropic microstructures in nanotwinned copper produced by electrodeposition provide an excellent opportunity to evaluate models for microstructurally induced mechanical anisotropy. A crystal plasticity model originally developed for the integration of deformation induced dislocation...
Tóth, Gyula I; Gránásy, László
2007-08-21
The phase field theory (PFT) has been applied to predict equilibrium interfacial properties and nucleation barrier in the binary eutectic system Ag-Cu using double well and interpolation functions deduced from a Ginzburg-Landau expansion that considers fcc (face centered cubic) crystal symmetries. The temperature and composition dependent free energies of the liquid and solid phases are taken from CALculation of PHAse Diagrams-type calculations. The model parameters of PFT are fixed so as to recover an interface thickness of approximately 1 nm from molecular dynamics simulations and the interfacial free energies from the experimental dihedral angles available for the pure components. A nontrivial temperature and composition dependence for the equilibrium interfacial free energy is observed. Mapping the possible nucleation pathways, we find that the Ag and Cu rich critical fluctuations compete against each other in the neighborhood of the eutectic composition. The Tolman length is positive and shows a maximum as a function of undercooling. The PFT predictions for the critical undercooling are found to be consistent with experimental results. These results support the view that heterogeneous nucleation took place in the undercooling experiments available at present. We also present calculations using the classical droplet model [classical nucleation theory (CNT)] and a phenomenological diffuse interface theory (DIT). While the predictions of the CNT with a purely entropic interfacial free energy underestimate the critical undercooling, the DIT results appear to be in a reasonable agreement with the PFT predictions.
DEFF Research Database (Denmark)
Liu, Jin; Ates, Serkan; Lorke, Michael
2013-01-01
We present an experimental and theoretical study on the gain mechanism in a photonic-crystal-cavity nanolaser with embedded quantum dots. From time-resolved measurements at low excitation power we find that four excitons are coupled to the cavity. At high excitation power we observe a smooth low......-threshold transition from spontaneous emission to lasing. Before lasing emission sets in, however, the excitons are observed to saturate, and the gain required for lasing originates rather from multi-excitonic transitions, which give rise to a broad emission background. We compare the experiment to a model of quantum...
Non-Associated Plasticity for Soils, Concrete and Rock
Vermeer, P.A.; De Borst, R.
1984-01-01
With reference to practical engineering problems it is shown that considerable differences may be encountered between the results from associated and those from nonassociated plasticity theories. Next, the need for a non-associated plasticity theory is demonstrated by considering test results for sa
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.
Wei, Zhendong; Li, Baoren; Du, Jingmin; Yang, Gang
2016-04-01
According to the theory of phononic crystals, a new isolator applied to ship hydraulic pipe-support with a one-dimensional periodic composite structure is designed, which is composed of metal and rubber. The vibration of the ship hydraulic pipeline can be suppressed by the band gaps (BGs) of the isolator. The band structure and frequency response function of the isolator is figured out by the transfer matrix method and the finite element method respectively. The frequency ranges and width of the BGs can be modulated to obtain the best structure of the isolator by changing the geometrical parameters. The experimental results provide an attenuation of over 20 dB in the frequency range of the BGs, and the results show good agreement with those of the numeric calculations. The research provides an effective way to control the vibration of ship hydraulic pipelines.
Saba, Matthias; Mecke, Klaus; Gu, Min; Schröder-Turk, Gerd E
2013-01-01
We use group or representation theory and scattering matrix calculations to derive analytical results for the band structure topology and the scattering parameters, applicable to any chiral photonic crystal with body-centered cubic symmetry I432 for circularly-polarised incident light. We demonstrate in particular that all bands along the cubic [100] direction can be identi?ed with the irreducible representations E+/-,A and B of the C4 point group. E+ and E- modes represent the only transmission channels for plane waves with wave vector along the ? line, and can be identi?ed as non-interacting transmission channels for right- (E-) and left-circularly polarised light (E+), respectively. Scattering matrix calculations provide explicit relationships for the transmission and reflectance amplitudes through a ?nite slab which guarantee equal transmission rates for both polarisations and vanishing ellipticity below a critical frequency, yet allowing for ?nite rotation of the polarisation plane. All results are veri?...
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.
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.
McGarry, Denise; Cashin, Andrew; Fowler, Cathrine
2012-06-01
Child and adolescent psychiatric nursing (CAPN) as a discipline has been remarkably slow in the uptake of high fidelity human patient simulation (HFHPS) as an education tool. Assuming HFHPS has potential use, and the issue is one of change management, this paper speculates about how Lewin's paradigm for Planned Change might provide guidance to the specialty discipline of CAPN in development of strategies to promote adoption of HFHPS to education of pre-registration nurses. Kurt Lewin (1890-1947) was a seminal theorist of change, whose pioneering work has had significant impact across many disciplines. His theory of Planned Change has four components - field theory, group dynamics, action research and the three-step model of change. Each component is considered briefly and then combined within an example of application.
Bayerschen, E; Wulfinghoff, S; Weygand, D; Böhlke, T
2015-01-01
The gradient crystal plasticity framework of Wulfinghoff et al. [53] incorporating an equivalent plastic strain and grain boundary yielding, is extended with additional grain boundary hardening. By comparison to averaged results from many discrete dislocation dynamics (DDD) simulations of an aluminum type tricrystal under tensile loading, the new hardening parameter in the continuum model is calibrated. It is shown that although the grain boundaries (GBs) in the discrete simulations are impenetrable, an infinite GB yield strength corresponding to microhard GB conditions, is not applicable in the continuum model. A combination of a finite GB yield strength with an isotropic bulk Voce hardening relation alone also fails to model the plastic strain profiles obtained by DDD. Instead, a finite GB yield strength in combination with GB hardening depending on the equivalent plastic strain at the GBs is shown to give a better agreement to DDD results. The differences in the plastic strain profiles obtained in DDD simu...
Saleh, Mohammed F; Chang, Wonkeun; Hölzer, Philipp; Nazarkin, Alexander; Travers, John C; Joly, Nicolas Y; Russell, Philip St J; Biancalana, Fabio
2011-11-11
We show theoretically that the photoionization process in a hollow-core photonic crystal fiber filled with a Raman-inactive noble gas leads to a constant acceleration of solitons in the time domain with a continuous shift to higher frequencies, limited only by ionization loss. This phenomenon is opposite to the well-known Raman self-frequency redshift of solitons in solid-core glass fibers. We also predict the existence of unconventional long-range nonlocal soliton interactions leading to spectral and temporal soliton clustering. Furthermore, if the core is filled with a Raman-active molecular gas, spectral transformations between redshifted, blueshifted, and stabilized solitons can take place in the same fiber.
Directory of Open Access Journals (Sweden)
Omar Bin Shawkataly
Full Text Available A series of complexes of the type LAuCl where L = tris(p-tolylarsane, tris(m-tolylarsane, bis(diphenylarsanoethane, and tris(naphthylarsane have been synthesized. All of the new complexes, 1-4, have been fully characterized by means of ¹H NMR and ¹³C NMR spectroscopy and single crystal X-ray crystallography. The structures of complexes 1-4 have been determined from X-ray diffraction data. The linear molecules have an average bond distance between gold-arsenic and gold-chlorine of 2.3390Å and 2.2846Å, respectively. Aurophilic interaction was prominent in complex 1 and 3, whereas complex 2 and 4 do not show any such interaction. The intermolecular gold interaction bond length was affected by the electronegativity of the molecule. The computed values calculated at DFT level using B3LYP function are in good agreement with the experimental results.
Saleh, Mohammed F.; Chang, Wonkeun; Hölzer, Philipp; Nazarkin, Alexander; Travers, John C.; Joly, Nicolas Y.; Russell, Philip St. J.; Biancalana, Fabio
2011-11-01
We show theoretically that the photoionization process in a hollow-core photonic crystal fiber filled with a Raman-inactive noble gas leads to a constant acceleration of solitons in the time domain with a continuous shift to higher frequencies, limited only by ionization loss. This phenomenon is opposite to the well-known Raman self-frequency redshift of solitons in solid-core glass fibers. We also predict the existence of unconventional long-range nonlocal soliton interactions leading to spectral and temporal soliton clustering. Furthermore, if the core is filled with a Raman-active molecular gas, spectral transformations between redshifted, blueshifted, and stabilized solitons can take place in the same fiber.
A novel limiting strain energy strength theory
Institute of Scientific and Technical Information of China (English)
LIU Guang-lian
2009-01-01
With applied dislocation theory,the effects of shear and normal stresses on the slide and climb motions at the same section of a crystal were analyzed.And,based on the synergetic effect of both normal and shear strain specific energies,the concept of the total equivalent strain specific energy (TESSE) at an oblique section and a new strength theory named as limiting strain energy strength theory (LSEST) were proposed.As for isotropic materials,the plastic yielding or brittle fracture of under uniaxial stress state would occur when the maximum TESSE reached the strain specific energy,also the expressions on the equivalent stresses and a function of failure of the LSEST under different principal stress states were obtained.Relationship formulas among the tensile,compressive and shear yield strengths for plastic metals were derived.These theoretical predictions,according to the LSEST,were consistent very well with experiment results of tensile,compressive and torsion tests of three plastic metals and other experiment results from open literatures.This novel LSEST might also help for strength calculation of other materials.
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......, for example, gutters, window frames, car parts and transportation boxes have long lifetimes and thus appear as waste only many years after they have been introduced on the market. Plastic is constantly being used for new products because of its attractive material properties: relatively cheap, easy to form......, good strength and long durability. Recycling of plastic waste from production is well-established, while recycling of postconsumer plastic waste still is in its infancy. This chapter describes briefly how plastic is produced and how waste plastic is recycled in the industry. Quality requirements...
Settimi, Alessandro
2010-01-01
In this thesis, the behavior of the electromagnetic field is studied, at optical frequencies, in the one-dimensional photonic crystals, using the theory of "Quasi-Normal Modes (QNM). The following thesis is inspired by the QNM theory, recently developed for homogeneous cavity open just on one side. It is stressed that any 1DPBG is an open cavity on both sides which allows the confinement of the e.m. field, but that causes radiation losses; the em field initially present within it, on the passing of time, can only propagate outwards. In general, the 1D-PBG is not a conservative system and the natural evolution of the e.m. field can not be described by a Hermitian operator: in short, a discussion in terms of normal modes of the field radiation is abandoned. The method of QNM uses, as tools of analysis, the Green's function and biorthogonal spaces. The 1D-PBG is studied in a more realistic way : a finite structure, immersed in an unlimited space. The renunciation of energy conservation for the system under consi...
Cooling simulation of plastic injection molding
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Analyses the cooling of mold and plastic part during injectionmolding and the continued cooling of plastic part after being ejected from mold using the heat transfer theory and Boundary Element Method (BEM) to predict the temperature distribution in both mold and plastic part,and presents the experiments carried out with plates of ABS (Acrylonitrile-Butadiene-Styrene) to verify the validity of the cooling analysis software used to simulate the temperature distribution in ABS plate parts, and concludes that the analysis software agree qualitatively well with actual experimental findings.
Phenotypic plasticity's impacts on diversification and speciation.
Pfennig, David W; Wund, Matthew A; Snell-Rood, Emilie C; Cruickshank, Tami; Schlichting, Carl D; Moczek, Armin P
2010-08-01
Phenotypic plasticity (the ability of a single genotype to produce multiple phenotypes in response to variation in the environment) is commonplace. Yet its evolutionary significance remains controversial, especially in regard to whether and how it impacts diversification and speciation. Here, we review recent theory on how plasticity promotes: (i) the origin of novel phenotypes, (ii) divergence among populations and species, (iii) the formation of new species and (iv) adaptive radiation. We also discuss the latest empirical support for each of these evolutionary pathways to diversification and identify potentially profitable areas for future research. Generally, phenotypic plasticity can play a largely underappreciated role in driving diversification and speciation.
The Plastic Tension Field Method
DEFF Research Database (Denmark)
Hansen, Thomas
2005-01-01
. The emphasis is attached to the presentation of a design method based on the diagonal tension field theory. Also, how to determine the load-carrying capacity of a given steel plate girder with transverse web stiffeners, is briefly presented. The load-carrying capacity may be predicted by applying both...... 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......, but the method presented differs from these theories by incorporating the strength of the transverse stiffeners and by the assumption that the tensile bands may pass the transverse stiffeners, which often is observed in tests. Other methods have only dealt with a single web field between two stiffeners...
Discrete dislocation plasticity analysis of the wedge indentation of films
Balint, D. S.; Deshpande, V. S.; Needleman, A.; Van der Giessen, E.
2006-01-01
The plane strain indentation of single crystal films on a rigid substrate by a rigid wedge indenter is analyzed using discrete dislocation plasticity. The crystals have three slip systems at +/- 35.3 degrees and 90 degrees with respect to the indentation direction. The analyses are carried out for
2012-09-06
... Employment and Training Administration Carlyle Plastics and Resins, Formerly Known as Fortis Plastics, A... plastic parts. New information shows that Fortis Plastics is now called Carlyle Plastics and Resins. In... of Carlyle Plastics and Resins, formerly known as Fortis Plastics, a subsidiary of...
Integrating Hebbian and homeostatic plasticity: introduction.
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).
The Genetics of Phenotypic Plasticity. XIV. Coevolution.
Scheiner, Samuel M; Gomulkiewicz, Richard; Holt, Robert D
2015-05-01
Plastic changes in organisms' phenotypes can result from either abiotic or biotic effectors. Biotic effectors create the potential for a coevolutionary dynamic. Through the use of individual-based simulations, we examined the coevolutionary dynamic of two species that are phenotypically plastic. We explored two modes of biotic and abiotic interactions: ecological interactions that determine the form of natural selection and developmental interactions that determine phenotypes. Overall, coevolution had a larger effect on the evolution of phenotypic plasticity than plasticity had on the outcome of coevolution. Effects on the evolution of plasticity were greater when the fitness-maximizing coevolutionary outcomes were antagonistic between the species pair (predator-prey interactions) than when those outcomes were augmenting (competitive or mutualistic). Overall, evolution in the context of biotic interactions reduced selection for plasticity even when trait development was responding to just the abiotic environment. Thus, the evolution of phenotypic plasticity must always be interpreted in the full context of a species' ecology. Our results show how the merging of two theory domains--coevolution and phenotypic plasticity--can deepen our understanding of both and point to new empirical research.
Modeling the anisotropic shock response of single-crystal RDX
Luscher, Darby
Explosives initiate under impacts whose energy, if distributed homogeneously throughout the material, translates to temperature increases that are insufficient to drive the rapid chemistry observed. Heterogeneous thermomechanical interactions at the meso-scale (i.e. between single-crystal and macroscale) leads to the formation of localized hot spots. Direct numerical simulations of mesoscale response can contribute to our understanding of hot spots if they include the relevant deformation mechanisms that are essential to the nonlinear thermomechanical response of explosive molecular crystals. We have developed a single-crystal model for the finite deformation thermomechanical response of cyclotrimethylene trinitramine (RDX). Because of the low symmetry of RDX, a complete description of nonlinear thermoelasticity requires a careful decomposition of free energy into components that represent the pressure-volume-temperature (PVT) response and the coupling between isochoric deformation and both deviatoric and hydrostatic stresses. An equation-of-state (EOS) based on Debye theory that defines the PVT response was constructed using experimental data and density functional theory calculations. This EOS replicates the equilibrium states of phase transformation from alpha to gamma polymorphs observed in static high-pressure experiments. Lattice thermoelastic parameters defining the coupled isochoric free energy were obtained from molecular dynamics calculations and previous experimental data. Anisotropic crystal plasticity is modeled using Orowan's expression relating slip rate to dislocation density and velocity. Details of the theory will be presented followed by discussion of simulations of flyer plate impact experiments, including recent experiments diagnosed with in situ X-ray diffraction at the Advanced Photon Source. Impact conditions explored within the experimental effort have spanned shock pressures ranging from 1-10 GPa for several crystallographic orientations
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.
Tewary, V K
2002-09-01
The delta-function representation of the elastodynamic Green's function is used to derive an expression for the elastic wave forms on the surface of an anisotropic thin film on an anisotropic substrate due to a point or a line source located at the surface of the film. The dispersion relation for surface acoustic waves (SAWs) is obtained from the poles of the Green's function. A computationally efficient algorithm is formulated to obtain the elastic constants and the density of the film from the SAW dispersion data. The theory is used to analyze measured SAW dispersion relations in a titanium nitride film on silicon. The analysis yields values of the elastic constants and the density of the film. Excellent agreement is obtained between the theoretical and experimental dispersion results. Calculated wave forms for the surface wave due to a pulsed line source on the surface of the film are reported.
National Research Council Canada - National Science Library
Richard C. Thompson; Shanna H. Swan; Charles J. Moore; Frederick S. vom Saal
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...
Foekema, E.M.
2012-01-01
Waar de magen van sommige zeevogels vol plastic zitten, lijken vissen in de Noordzee nauwelijks last te hebben van kunststofafval. Onderzoekers die plastic resten zochten in vissenmagen vonden ze in elk geval nauwelijks.
... ENTCareers Marketplace Find an ENT Doctor Near You Ear Plastic Surgery Ear Plastic Surgery Patient Health Information ... they may improve appearance and self-confidence. Can Ear Deformities Be Corrected? Formation of the ear during ...
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.
Modeling Of Microstructure Evolution Of BCC Metals Subjected To Severe Plastic Deformation
Svyetlichnyy, Dmytro; Majta, Janusz; Muszka, Krzysztof; Łach, Łukasz
2011-01-01
Prediction of microstructure evolution and properties of ultrafine-grained materials is one of the most significant, current problems in materials science. Several advanced methods of analysis can be applied for this issue: vertex models, phase field models, Monte Carlo Potts, finite element method (FEM) discrete element method (DEM) and finally cellular automata (CA). The main asset of the CA is ability for a close correlation of the microstructure with the mechanical properties in micro- and meso-scale simulation. Joining CA with the DEM undoubtedly improves accuracy of modeling of coupled phenomena during the innovative forming processes in both micro- and macro-scale. Deformation in micro-scale shows anisotropy, which connected with that the polycrystalline material contains grains with different crystallographic orientation, and grain deformation is depended from configuration of directions of main stresses and axis of grain. Then, CA and DEM must be joint solutions of crystal plasticity theory. In the present model, deformation in macro-scale is transferred to meso-sale, where a block contains several, score or hundreds grains, and then is applied in micro-scale to each grain. Creation of low-angle boundaries and their development into high-angle boundaries are simulated by the cellular automata on the base of calculations using finite element method and crystal plasticity theory. The idea proposed in this study and particular solutions are discussed for the case of ultrafine-grained low-carbon steel.
Yutaka Tokiwa; Calabia, Buenaventurada P.; Charles U. Ugwu; Seiichi Aiba
2009-01-01
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 ...
Deformations of crystal frameworks
Borcea, Ciprian S
2011-01-01
We apply our deformation theory of periodic bar-and-joint frameworks to tetrahedral crystal structures. The deformation space is investigated in detail for frameworks modelled on quartz, cristobalite and tridymite.
Coherent superposition theory of SH wave defect mode of phononic crystal%声子晶体中 SH 波缺陷模的相干叠加理论
Institute of Scientific and Technical Information of China (English)
刘启能; 刘沁
2015-01-01
Using the coherent superposition principle,the transmittance formula and frequency formula of SH wave defect mode are derived in 1D doping phononic crystal,and the coherent superposition theory is established.The coherent superposition theory,the transfer matrix theory and the resonance theory are compared.The coherent superposition theory has advantages of the transfer matrix theory and the reso-nance theory,and the coherent superposition theory does not have disadvantages of the transfer matrix theory and the resonance theory.The coherent superposition theory is a better way to study SH wave defect mode of phononic crystal.%利用波的相干叠加原理推导出一维掺杂声子晶体中 SH 波缺陷模的透射率公式和频率公式，即建立了缺陷模的相干叠加法。将相干叠加法与转移矩阵法和共振理论进行了比较研究，结果表明缺陷模的相干叠加法具备转移矩阵法和共振理论各自的优点，又克服了转移矩阵法和共振理论各自的不足。相干叠加法是研究一维掺杂声子晶体中 SH 波缺陷模的一种更有效的方法。
Directory of Open Access Journals (Sweden)
Sara Fatima
2014-11-01
Full Text Available Various chemical processes currently prevalent in the chemical industry for plastics recycling have been discussed. Possible future scenarios in chemical recycling have also been discussed. Also analyzed are the effects on the environment, the risks, costs and benefits of PVC recycling. Also listed are the various types of plastics and which plastics are safe to use and which not after rcycle
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...
Gradient Plasticity Model and its Implementation into MARMOT
Energy Technology Data Exchange (ETDEWEB)
Barker, Erin I.; Li, Dongsheng; Zbib, Hussein M.; Sun, Xin
2013-08-01
The influence of strain gradient on deformation behavior of nuclear structural materials, such as boby centered cubic (bcc) iron alloys has been investigated. We have developed and implemented a dislocation based strain gradient crystal plasticity material model. A mesoscale crystal plasticity model for inelastic deformation of metallic material, bcc steel, has been developed and implemented numerically. Continuum Dislocation Dynamics (CDD) with a novel constitutive law based on dislocation density evolution mechanisms was developed to investigate the deformation behaviors of single crystals, as well as polycrystalline materials by coupling CDD and crystal plasticity (CP). The dislocation density evolution law in this model is mechanism-based, with parameters measured from experiments or simulated with lower-length scale models, not an empirical law with parameters back-fitted from the flow curves.
Study on the Plastic Bottle Recycling Based on Evolution Tree for Technical System
Yuedong Xiong; Huadong Huang
2014-01-01
Technical system theory of evolution tree was used in the study of the plastic bottle recycling, and established the evolutionary line of plastic bottle recycling on the basis of the analysis of plastic bottle recycling recovery evolution tree, and summed up a new smart plastic bottle recycling program. The new recovery recovers and smashes the plastic bottles through technical system, and communicates with users through automatically reward system and rewards the latter. The experimental pro...
The plastic compressibility of 7075-T651 aluminum-alloy plate
Freed, A. D.; Sandor, B. I.
1986-01-01
The change in volume, and therefore the change in mass density, of an aluminum alloy was measured in uniaxial tension using clip-on extensometers. The experimental data do not agree with the assumption of plastic incompressibility found in the classical theories of plasticity. In fact, the elastic and plastic volume changes are of the same order of magnitude. Plastic anisotropy is thought to be the prime cause of this plastic compressibility.
Mei, Jun; Liu, Zhengyou; Qiu, Chunyin
2005-06-29
We extend the multiple-scattering theory (MST) to out-of-plane propagating elastic waves in 2D periodical composites by taking into account the full vector character. The formalism for both the band structure calculation and the reflection and transmission coefficient calculation for finite slabs is presented. The latter is based on a double-layer scheme, which obtains the reflection and transmission matrix elements for the multilayer slab from those of a single layer. Being more rapid in both the band structure and the transmission coefficient calculations for out-of-plane propagating elastic waves, our approach especially shows great advantages in handling the systems with mixed solid and fluid components, for which the conventional plane wave approach fails. As the applications of the formalism, we calculate the band structure as well as the transmission coefficients through finite slabs for systems with lead rods in an epoxy host, steel rods in a water host and water rods in a PMMA host.
Plasticity Approach to HSC Shear Wall Design
DEFF Research Database (Denmark)
Liu, Lunying; Nielsen, Mogens Peter
1998-01-01
The paper describes a simple theory for determining the ultimate strength of shear walls. It is based on application of the theory of perfectly plastic materials. When applied to concrete the theoretical solutions must be modified by inserting into the solutions a reduced compressive strength...... to 140 MPa and reinforcement yield strengths up to 1420 MPa. The work was carried out as a Ph.D. study by the first author, the second author supervising the study.Keywords: shear wall, plasticity, strut and tie, load-carrying capacity, concrete, reinforcement....
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.
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....
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.
Institute of Scientific and Technical Information of China (English)
2012-01-01
Journal of CHINA PLASTICS was authorized and approved by The State Committee of Science and Technology of China and The Bureau of News Press of China, and published by The China Plastics Processing Industry Association,Beijing Technology and Business University and The Institute of Plastics Processing and Application of Light Industry, distributed worldwide. Since its birth in 1987, CHINA PLASTICS has become a leading magazine in plastics industry in China, a national Chinese core journal and journal of Chinese scientific and technological article statistics. It is covered by CA.
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...
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
This paper reports a class of bulk metallic glass including Ce-, LaCe-, CaLi-, Yb-, and Sr-based metallic glasses, which are regarded as glassy metallic plastics because they combine some unique properties of both plastics and metallic alloys. These glassy metallic plastics have very low glass transition temperature (Tg~25oC to 150oC) and low Young’s modulus (~20 GPa to 35 GPa). Similar to glassy plastics, these metallic plastics show excellent plastic-like deformability on macro-, micro- and even nano-scale in their supercooled liquid range and can be processed, such as elongated, compressed, bent, and imprinted at low temperatures, in hot water for instance. Under ambient conditions, they display such metallic properties as high thermal and electric conductivities and excellent mechanical properties and other unique properties. The metallic plastics have potential applications and are also a model system for studying issues in glass physics.
Narayana Kalkura, S.; Natarajan, Subramanian
Among the various crystallization techniques, crystallization in gels has found wide applications in the fields of biomineralization and macromolecular crystallization in addition to crystallizing materials having nonlinear optical, ferroelectric, ferromagnetic, and other properties. Furthermore, by using this method it is possible to grow single crystals with very high perfection that are difficult to grow by other techniques. The gel method of crystallization provides an ideal technique to study crystal deposition diseases, which could lead to better understanding of their etiology. This chapter focuses on crystallization in gels of compounds that are responsible for crystal deposition diseases. The introduction is followed by a description of the various gels used, the mechanism of gelling, and the fascinating phenomenon of Liesegang ring formation, along with various gel growth techniques. The importance and scope of study on crystal deposition diseases and the need for crystal growth experiments using gel media are stressed. The various crystal deposition diseases, viz. (1) urolithiasis, (2) gout or arthritis, (3) cholelithiasis and atherosclerosis, and (4) pancreatitis and details regarding the constituents of the crystal deposits responsible for the pathological mineralization are discussed. Brief accounts of the theories of the formation of urinary stones and gallstones and the role of trace elements in urinary stone formation are also given. The crystallization in gels of (1) the urinary stone constituents, viz. calcium oxalate, calcium phosphates, uric acid, cystine, etc., (2) the constituents of the gallstones, viz. cholesterol, calcium carbonate, etc., (3) the major constituent of the pancreatic calculi, viz., calcium carbonate, and (4) cholic acid, a steroidal hormone are presented. The effect of various organic and inorganic ions, trace elements, and extracts from cereals, herbs, and fruits on the crystallization of major urinary stone and gallstone
Chernenkaya, A.; Morherr, A.; Backes, S.; Popp, W.; Witt, S.; Kozina, X.; Nepijko, S. A.; Bolte, M.; Medjanik, K.; Öhrwall, G.; Krellner, C.; Baumgarten, M.; Elmers, H. J.; Schönhense, G.; Jeschke, H. O.; Valentí, R.
2016-07-01
We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (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-F4 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.
Chernenkaya, A; Morherr, A; Backes, S; Popp, W; Witt, S; Kozina, X; Nepijko, S A; Bolte, M; Medjanik, K; Öhrwall, G; Krellner, C; Baumgarten, M; Elmers, H J; Schönhense, G; Jeschke, H O; Valentí, R
2016-07-21
We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (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-F4 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.
Calorimetric and neutron scattering studies of plastically crystalline cyclooctanol
Energy Technology Data Exchange (ETDEWEB)
Yamamuro, Osamu [Department of Chemistry and Research Centre for Molecular Thermodynamics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Yamasaki, Hirotaka [Department of Chemistry and Research Centre for Molecular Thermodynamics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Madokoro, Yasushi [Department of Chemistry and Research Centre for Molecular Thermodynamics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Tsukushi, Itaru [Department of Physics, Chiba Institute of Technology, Narashino, Chiba 275-0023 (Japan); Matsuo, Takasuke [Department of Chemistry and Research Centre for Molecular Thermodynamics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan)
2003-08-20
The heat capacity of cyclooctanol was measured with an adiabatic calorimeter in the temperature range 5-340 K. Liquid cyclooctanol crystallized into crystal I, a plastic (orientationally disordered) phase. Crystal I was supercooled readily and underwent a glass transition at 160 K. Crystal II, obtained by annealing crystal I at about 200 K, also underwent a glass transition at 160 K, indicating that crystal II is also an orientationally disordered phase. On heating, crystal II transformed to crystal I at 261.7 K with a transition entropy of 8.06 J K{sup -1} mol{sup -1} and crystal I fused at 295.3 K with a fusion entropy of 7.00 J K{sup -1} mol{sup -1}. Neutron scattering of cyclooctanol was measured in the temperature range 20-335 K, energy range 0.1-20 meV and momentum transfer range 0.23-2.7 A{sup -1}. A clear boson peak was found around 2.5 meV in both orientational glasses of crystal I and II. Quasielastic scattering appeared at temperatures as low as the glass transition temperature. This may be due to a fast {beta} process which has been observed in most glass-forming liquids. The present results indicate that glass-forming plastic crystals are similar to glass-forming liquids in their dynamical properties in terahertz region.
Micromechanical and Thermodynamic Aspects of the Plastic Spin
Giessen, E. van der
1991-01-01
The paper focuses on the concept of plastic spin and its constitutive description in phenomenological theories for macroscopic large strain elastoplasticity. An overview is given of kinematic descriptions of the plastic spin and of constitutive relationships which have been proposed in the literatur
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.
Plastic Anisotropy Prediction by Ultrasonic Texture Data
Serebryany, V. N.
1996-01-01
The plastic anisotropy parameters (R coefficient and height of ears of the drawn cup) have been calculated from ultrasonic orientation distribution function (ODF) coefficients on the basis of Taylor theory for low carbon steel and aluminium alloy sheets. The ODF coefficients were defined by Sayers method and using the iterative procedure on the basis of measurement of bulk longitudinal and shear wave time delays.
Polymer semiconductor crystals
Directory of Open Access Journals (Sweden)
Jung Ah Lim
2010-05-01
Full Text Available One of the long-standing challenges in the field of polymer semiconductors is to figure out how long interpenetrating and entangled polymer chains self-assemble into single crystals from the solution phase or melt. The ability to produce these crystalline solids has fascinated scientists from a broad range of backgrounds including physicists, chemists, and engineers. Scientists are still on the hunt for determining the mechanism of crystallization in these information-rich materials. Understanding the theory and concept of crystallization of polymer semiconductors will undoubtedly transform this area from an art to an area that will host a bandwagon of scientists and engineers. In this article we describe the basic concept of crystallization and highlight some of the advances in polymer crystallization from crystals to nanocrystalline fibers.
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 plasti...... as a knowledge handbook for laser welding of plastic components. This document should provide the information for all aspects of plastic laser welding and help the design engineers to take all critical issues into consideration from the very beginning of the design phase....
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.
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.
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 no...... in uncracked concrete. Good agree between theory and tests has been found.Keywords: dsign, plasticity, reinforced concrete, reinforcement, shear, web crushing.......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...
Preparation of Triethylene Glycol Maleate and Its Effect on Plasticization of Oxidized Starch
Institute of Scientific and Technical Information of China (English)
CHENG Fei; LIN Yi; ZHAO Kang; ZHU Puxin
2016-01-01
A plasticizer triethylene glycol maleate (TEG-MA) was synthesized. The dominated monoester of moderate hydrophobicity with apparent oil-water partition coefifcient of 0.042 in the product was conifrmed by acid value determination, HPLC and FTIR. Its plasticizing effect on oxidized starch was manifested by crystallization, aging behaviour, moisture absorption, and mechanical performance. X-ray diffraction data showed that the relative crystallinity of the plasticized starch decreased. Both the crystal and the crystallinity of starch iflms were rarely changed in aging. Moisture absorption relied on the ester content and relative humidity. The elongation at break increased signiifcantly with plasticizer content more than 10% in the matrix.