Science.gov

Sample records for material model modelling

  1. Mechanics of materials model

    NASA Technical Reports Server (NTRS)

    Meister, Jeffrey P.

    1987-01-01

    The Mechanics of Materials Model (MOMM) is a three-dimensional inelastic structural analysis code for use as an early design stage tool for hot section components. MOMM is a stiffness method finite element code that uses a network of beams to characterize component behavior. The MOMM contains three material models to account for inelastic material behavior. These include the simplified material model, which assumes a bilinear stress-strain response; the state-of-the-art model, which utilizes the classical elastic-plastic-creep strain decomposition; and Walker's viscoplastic model, which accounts for the interaction between creep and plasticity that occurs under cyclic loading conditions.

  2. Materials modelling in London

    NASA Astrophysics Data System (ADS)

    Ciudad, David

    2016-04-01

    Angelos Michaelides, Professor in Theoretical Chemistry at University College London (UCL) and co-director of the Thomas Young Centre (TYC), explains to Nature Materials the challenges in materials modelling and the objectives of the TYC.

  3. Sandia Material Model Driver

    2005-09-28

    The Sandia Material Model Driver (MMD) software package allows users to run material models from a variety of different Finite Element Model (FEM) codes in a standalone fashion, independent of the host codes. The MMD software is designed to be run on a variety of different operating system platforms as a console application. Initial development efforts have resulted in a package that has been shown to be fast, convenient, and easy to use, with substantialmore » growth potential.« less

  4. Constitutive modeling for isotropic materials

    NASA Technical Reports Server (NTRS)

    Ramaswamy, V. G.; Vanstone, R. H.; Dame, L. T.; Laflen, J. H.

    1984-01-01

    The unified constitutive theories for application to typical isotropic cast nickel base supperalloys used for air-cooled turbine blades were evaluated. The specific modeling aspects evaluated were: uniaxial, monotonic, cyclic, creep, relaxation, multiaxial, notch, and thermomechanical behavior. Further development of the constitutive theories to model thermal history effects, refinement of the material test procedures, evaluation of coating effects, and verification of the models in an alternate material will be accomplished in a follow-on for this base program.

  5. Materials Analysis and Modeling of Underfill Materials.

    SciTech Connect

    Wyatt, Nicholas B; Chambers, Robert S.

    2015-08-01

    The thermal-mechanical properties of three potential underfill candidate materials for PBGA applications are characterized and reported. Two of the materials are a formulations developed at Sandia for underfill applications while the third is a commercial product that utilizes a snap-cure chemistry to drastically reduce cure time. Viscoelastic models were calibrated and fit using the property data collected for one of the Sandia formulated materials. Along with the thermal-mechanical analyses performed, a series of simple bi-material strip tests were conducted to comparatively analyze the relative effects of cure and thermal shrinkage amongst the materials under consideration. Finally, current knowledge gaps as well as questions arising from the present study are identified and a path forward presented.

  6. Constitutive modeling for isotropic materials

    NASA Technical Reports Server (NTRS)

    Chan, K. S.; Lindholm, U. S.; Bodner, S. R.

    1988-01-01

    The third and fourth years of a 4-year research program, part of the NASA HOST Program, are described. The program goals were: (1) to develop and validate unified constitutive models for isotropic materials, and (2) to demonstrate their usefulness for structural analysis of hot section components of gas turbine engines. The unified models selected for development and evaluation were those of Bodner-Partom and of Walker. The unified approach for elastic-viscoplastic constitutive equations is a viable method for representing and predicting material response characteristics in the range where strain rate and temperature dependent inelastic deformations are experienced. This conclusion is reached by extensive comparison of model calculations against the experimental results of a test program of two high temperature Ni-base alloys, B1900+Hf and Mar-M247, over a wide temperature range for a variety of deformation and thermal histories including uniaxial, multiaxial, and thermomechanical loading paths. The applicability of the Bodner-Partom and the Walker models for structural applications has been demonstrated by implementing these models into the MARC finite element code and by performing a number of analyses including thermomechanical histories on components of hot sections of gas turbine engines and benchmark notch tensile specimens. The results of the 4-year program have been published in four annual reports. The results of the base program are summarized in this report. The tasks covered include: (1) development of material test procedures, (2) thermal history effects, and (3) verification of the constitutive model for an alternative material.

  7. Micromechanical modeling of advanced materials

    SciTech Connect

    Silling, S.A.; Taylor, P.A.; Wise, J.L.; Furnish, M.D.

    1994-04-01

    Funded as a laboratory-directed research and development (LDRD) project, the work reported here focuses on the development of a computational methodology to determine the dynamic response of heterogeneous solids on the basis of their composition and microstructural morphology. Using the solid dynamics wavecode CTH, material response is simulated on a scale sufficiently fine to explicitly represent the material`s microstructure. Conducting {open_quotes}numerical experiments{close_quotes} on this scale, the authors explore the influence that the microstructure exerts on the material`s overall response. These results are used in the development of constitutive models that take into account the effects of microstructure without explicit representation of its features. Applying this methodology to a glass-reinforced plastic (GRP) composite, the authors examined the influence of various aspects of the composite`s microstructure on its response in a loading regime typical of impact and penetration. As a prerequisite to the microscale modeling effort, they conducted extensive materials testing on the constituents, S-2 glass and epoxy resin (UF-3283), obtaining the first Hugoniot and spall data for these materials. The results of this work are used in the development of constitutive models for GRP materials in transient-dynamics computer wavecodes.

  8. Catastrophic models of materials destruction

    NASA Astrophysics Data System (ADS)

    Kupchishin, A. I.; Taipova, B. G.; Kupchishin, A. A.; Voronova, N. A.; Kirdyashkin, V. I.; Fursa, T. V.

    2016-02-01

    The effect of concentration and type of fillers on mechanical properties of composite material based on polyimide were studied. Polyethylene terephthalate (PET, polyester), polycarbonate (PCAR) and montmorillonite (MM) were used as the fillers. The samples were prepared by mechanically blending the polyimide-based lacquer solutions with different concentrations of the second component. The concentration of filler and its class, especially their internal structure and technology of synthesis determine features of physical and mechanical properties of obtained materials. Models of catastrophic failure of material satisfactorily describe the main features depending on tension ct from deformation e.

  9. Constitutive modeling for isotropic materials

    NASA Technical Reports Server (NTRS)

    Lindholm, Ulric S.; Chan, Kwai S.

    1986-01-01

    The objective of the program is to evaluate and develop existing constitutive models for use in finite-element structural analysis of turbine engine hot section components. The class of constitutive equation studied is considered unified in that all inelastic deformation including plasticity, creep, and stress relaxation are treated in a single term rather than a classical separation of plasticity (time independent) and creep (time dependent) behavior. The unified theories employed also do not utilize the classical yield surface or plastic potential concept. The models are constructed from an appropriate flow law, a scalar kinetic relation between strain rate, temperature and stress, and evolutionary equations for internal variables describing strain or work hardening, both isotropic and directional (kinematic). This and other studies have shown that the unified approach is particularly suited for determining the cyclic behavior of superalloy type blade and vane materials and is entirely compatible with three-dimensional inelastic finite-element formulations. The behavior was examined of a second nickel-base alloy, MAR-M247, and compared it with the Bodner-Partom model, further examined procedures for determining the material-specific constants in the models, and exercised the MARC code for a turbine blade under simulated flight spectrum loading. Results are summarized.

  10. HYPERELASTIC MODELS FOR GRANULAR MATERIALS

    SciTech Connect

    Humrickhouse, Paul W; Corradini, Michael L

    2009-01-29

    A continuum framework for modeling of dust mobilization and transport, and the behavior of granular systems in general, has been reviewed, developed and evaluated for reactor design applications. The large quantities of micron-sized particles expected in the international fusion reactor design, ITER, will accumulate into piles and layers on surfaces, which are large relative to the individual particle size; thus, particle-particle, rather than particle-surface, interactions will determine the behavior of the material in bulk, and a continuum approach is necessary and justified in treating the phenomena of interest; e.g., particle resuspension and transport. The various constitutive relations that characterize these solid particle interactions in dense granular flows have been discussed previously, but prior to mobilization their behavior is not even fluid. Even in the absence of adhesive forces between particles, dust or sand piles can exist in static equilibrium under gravity and other forces, e.g., fluid shear. Their behavior is understood to be elastic, though not linear. The recent “granular elasticity” theory proposes a non-linear elastic model based on “Hertz contacts” between particles; the theory identifies the Coulomb yield condition as a requirement for thermodynamic stability, and has successfully reproduced experimental results for stress distributions in sand piles. The granular elasticity theory is developed and implemented in a stand- alone model and then implemented as part of a finite element model, ABAQUS, to determine the stress distributions in dust piles subjected to shear by a fluid flow. We identify yield with the onset of mobilization, and establish, for a given dust pile and flow geometry, the threshold pressure (force) conditions on the surface due to flow required to initiate it. While the granular elasticity theory applies strictly to cohesionless granular materials, attractive forces are clearly important in the interaction of

  11. Theoretical Models of Spintronic Materials

    NASA Astrophysics Data System (ADS)

    Damewood, Liam James

    In the past three decades, spintronic devices have played an important technological role. Half-metallic alloys have drawn much attention due to their special properties and promised spintronic applications. This dissertation describes some theoretical techniques used in first-principal calculations of alloys that may be useful for spintronic device applications with an emphasis on half-metallic ferromagnets. I consider three types of simple spintronic materials using a wide range of theoretical techniques. They are (a) transition metal based half-Heusler alloys, like CrMnSb, where the ordering of the two transition metal elements within the unit cell can cause the material to be ferromagnetic semiconductors or semiconductors with zero net magnetic moment, (b) half-Heusler alloys involving Li, like LiMnSi, where the Li stabilizes the structure and increases the magnetic moment of zinc blende half-metals by one Bohr magneton per formula unit, and (c) zinc blende alloys, like CrAs, where many-body techniques improve the fundamental gap by considering the physical effects of the local field. Also, I provide a survey of the theoretical models and numerical methods used to treat the above systems.

  12. EPR-based material modelling of soils

    NASA Astrophysics Data System (ADS)

    Faramarzi, Asaad; Alani, Amir M.

    2013-04-01

    In the past few decades, as a result of the rapid developments in computational software and hardware, alternative computer aided pattern recognition approaches have been introduced to modelling many engineering problems, including constitutive modelling of materials. The main idea behind pattern recognition systems is that they learn adaptively from experience and extract various discriminants, each appropriate for its purpose. In this work an approach is presented for developing material models for soils based on evolutionary polynomial regression (EPR). EPR is a recently developed hybrid data mining technique that searches for structured mathematical equations (representing the behaviour of a system) using genetic algorithm and the least squares method. Stress-strain data from triaxial tests are used to train and develop EPR-based material models for soil. The developed models are compared with some of the well-known conventional material models and it is shown that EPR-based models can provide a better prediction for the behaviour of soils. The main benefits of using EPR-based material models are that it provides a unified approach to constitutive modelling of all materials (i.e., all aspects of material behaviour can be implemented within a unified environment of an EPR model); it does not require any arbitrary choice of constitutive (mathematical) models. In EPR-based material models there are no material parameters to be identified. As the model is trained directly from experimental data therefore, EPR-based material models are the shortest route from experimental research (data) to numerical modelling. Another advantage of EPR-based constitutive model is that as more experimental data become available, the quality of the EPR prediction can be improved by learning from the additional data, and therefore, the EPR model can become more effective and robust. The developed EPR-based material models can be incorporated in finite element (FE) analysis.

  13. Material modeling and structural analysis with the microplane constitutive model

    NASA Astrophysics Data System (ADS)

    Brocca, Michele

    The microplane model is a versatile and powerful approach to constitutive modeling in which the stress-strain relations are defined in terms of vectors rather than tensors on planes of all possible orientations. Such planes are called the microplanes and are representative of the microstructure of the material. The microplane model with kinematic constraint has been successfully employed in the past in the modeling of concrete, soils, ice, rocks, fiber composites and other quasibrittle materials. The microplane model provides a powerful and efficient numerical and theoretical framework for the development and implementation of constitutive models for any kind of material. The dissertation presents a review of the background from which the microplane model stems, highlighting differences and similarities with other approaches. The basic structure of the microplane model is then presented, together with its extension to finite strain deformation. To show the effectiveness of the microplane model approach, some examples are given demonstrating applications of microplane models in structural analysis with the finite element method. Some new constitutive models are also introduced for materials characterized by very different properties and microstructures, showing that the approach is indeed very versatile and provides a robust basis for the study of a broad range of problems. New models are introduced for metal plasticity, shape memory alloys and cellular materials. The new models are compared quantitatively with the existing models and experimental data. In particular, the newly introduced microplane models for metal plasticity are compared with the classical J2-flow theory for incremental plasticity. An existing microplane model for concrete is employed in finite element analysis of the 'tube-squash' test, in which concrete undergoes very large deviatoric deformation, and of the size effect in compressive failure of concrete columns. The microplane model for shape

  14. Modeling of laser interactions with composite materials

    DOE PAGES

    Rubenchik, Alexander M.; Boley, Charles D.

    2013-05-07

    In this study, we develop models of laser interactions with composite materials consisting of fibers embedded within a matrix. A ray-trace model is shown to determine the absorptivity, absorption depth, and optical power enhancement within the material, as well as the angular distribution of the reflected light. We also develop a macroscopic model, which provides physical insight and overall results. We show that the parameters in this model can be determined from the ray trace model.

  15. Material model library for explicit numerical codes

    SciTech Connect

    Hofmann, R.; Dial, B.W.

    1982-08-01

    A material model logic structure has been developed which is useful for most explicit finite-difference and explicit finite-element Lagrange computer codes. This structure has been implemented and tested in the STEALTH codes to provide an example for researchers who wish to implement it in generically similar codes. In parallel with these models, material parameter libraries have been created for the implemented models for materials which are often needed in DoD applications.

  16. Modeling of materials supply, demand and prices

    NASA Technical Reports Server (NTRS)

    1982-01-01

    The societal, economic, and policy tradeoffs associated with materials processing and utilization, are discussed. The materials system provides the materials engineer with the system analysis required for formulate sound materials processing, utilization, and resource development policies and strategies. Materials system simulation and modeling research program including assessments of materials substitution dynamics, public policy implications, and materials process economics was expanded. This effort includes several collaborative programs with materials engineers, economists, and policy analysts. The technical and socioeconomic issues of materials recycling, input-output analysis, and technological change and productivity are examined. The major thrust areas in materials systems research are outlined.

  17. Advancing Material Models for Automotive Forming Simulations

    NASA Astrophysics Data System (ADS)

    Vegter, H.; An, Y.; ten Horn, C. H. L. J.; Atzema, E. H.; Roelofsen, M. E.

    2005-08-01

    Simulations in automotive industry need more advanced material models to achieve highly reliable forming and springback predictions. Conventional material models implemented in the FEM-simulation models are not capable to describe the plastic material behaviour during monotonic strain paths with sufficient accuracy. Recently, ESI and Corus co-operate on the implementation of an advanced material model in the FEM-code PAMSTAMP 2G. This applies to the strain hardening model, the influence of strain rate, and the description of the yield locus in these models. A subsequent challenge is the description of the material after a change of strain path. The use of advanced high strength steels in the automotive industry requires a description of plastic material behaviour of multiphase steels. The simplest variant is dual phase steel consisting of a ferritic and a martensitic phase. Multiphase materials also contain a bainitic phase in addition to the ferritic and martensitic phase. More physical descriptions of strain hardening than simple fitted Ludwik/Nadai curves are necessary. Methods to predict plastic behaviour of single-phase materials use a simple dislocation interaction model based on the formed cells structures only. At Corus, a new method is proposed to predict plastic behaviour of multiphase materials have to take hard phases into account, which deform less easily. The resulting deformation gradients create geometrically necessary dislocations. Additional micro-structural information such as morphology and size of hard phase particles or grains is necessary to derive the strain hardening models for this type of materials. Measurements available from the Numisheet benchmarks allow these models to be validated. At Corus, additional measured values are available from cross-die tests. This laboratory test can attain critical deformations by large variations in blank size and processing conditions. The tests are a powerful tool in optimising forming simulations

  18. Improvements to constitutive material model for fabrics

    NASA Astrophysics Data System (ADS)

    Morea, Mihai I.

    2011-12-01

    The high strength to weight ratio of woven fabric offers a cost effective solution to be used in a containment system for aircraft propulsion engines. Currently, Kevlar is the only Federal Aviation Administration (FAA) approved fabric for usage in systems intended to mitigate fan blade-out events. This research builds on an earlier constitutive model of Kevlar 49 fabric developed at Arizona State University (ASU) with the addition of new and improved modeling details. Latest stress strain experiments provided new and valuable data used to modify the material model post peak behavior. These changes reveal an overall improvement of the Finite Element (FE) model's ability to predict experimental results. First, the steel projectile is modeled using Johnson-Cook material model and provides a more realistic behavior in the FE ballistic models. This is particularly noticeable when comparing FE models with laboratory tests where large deformations in projectiles are observed. Second, follow-up analysis of the results obtained through the new picture frame tests conducted at ASU provides new values for the shear moduli and corresponding strains. The new approach for analysis of data from picture frame tests combines digital image analysis and a two-level factorial optimization formulation. Finally, an additional improvement in the material model for Kevlar involves checking the convergence at variation of mesh density of fabrics. The study performed and described herein shows the converging trend, therefore validating the FE model.

  19. Computer Model Buildings Contaminated with Radioactive Material

    1998-05-19

    The RESRAD-BUILD computer code is a pathway analysis model designed to evaluate the potential radiological dose incurred by an individual who works or lives in a building contaminated with radioactive material.

  20. Material characterization and modeling with shear ography

    NASA Technical Reports Server (NTRS)

    Workman, Gary L.; Callahan, Virginia

    1993-01-01

    Shearography has emerged as a useful technique for nondestructible evaluation and materials characterization of aerospace materials. A suitable candidate for the technique is to determine the response of debonds on foam-metal interfaces such as the TPS system on the External Tank. The main thrust is to develop a model which allows valid interpretation of shearographic information on TPS type systems. Confirmation of the model with shearographic data will be performed.

  1. ASPH modeling of Material Damage and Failure

    SciTech Connect

    Owen, J M

    2010-04-30

    We describe our new methodology for Adaptive Smoothed Particle Hydrodynamics (ASPH) and its application to problems in modeling material failure. We find that ASPH is often crucial for properly modeling such experiments, since in most cases the strain placed on materials is non-isotropic (such as a stretching rod), and without the directional adaptability of ASPH numerical failure due to SPH nodes losing contact in the straining direction can compete with or exceed the physical process of failure.

  2. Constitutive Modeling of Crosslinked Nanotube Materials

    NASA Technical Reports Server (NTRS)

    Odegard, G. M.; Frankland, S. J. V.; Herzog, M. N.; Gates, T. S.; Fay, C. C.

    2004-01-01

    A non-linear, continuum-based constitutive model is developed for carbon nanotube materials in which bundles of aligned carbon nanotubes have varying amounts of crosslinks between the nanotubes. The model accounts for the non-linear elastic constitutive behavior of the material in terms of strain, and is developed using a thermodynamic energy approach. The model is used to examine the effect of the crosslinking on the overall mechanical properties of variations of the crosslinked carbon nanotube material with varying degrees of crosslinking. It is shown that the presence of the crosslinks has significant effects on the mechanical properties of the carbon nanotube materials. An increase in the transverse shear properties is observed when the nanotubes are crosslinked. However, this increase is accompanied by a decrease in axial mechanical properties of the nanotube material upon crosslinking.

  3. Multiscale constitutive modeling of polymer materials

    NASA Astrophysics Data System (ADS)

    Valavala, Pavan Kumar

    Materials are inherently multi-scale in nature consisting of distinct characteristics at various length scales from atoms to bulk material. There are no widely accepted predictive multi-scale modeling techniques that span from atomic level to bulk relating the effects of the structure at the nanometer (10-9 meter) on macro-scale properties. Traditional engineering deals with treating matter as continuous with no internal structure. In contrast to engineers, physicists have dealt with matter in its discrete structure at small length scales to understand fundamental behavior of materials. Multiscale modeling is of great scientific and technical importance as it can aid in designing novel materials that will enable us to tailor properties specific to an application like multi-functional materials. Polymer nanocomposite materials have the potential to provide significant increases in mechanical properties relative to current polymers used for structural applications. The nanoscale reinforcements have the potential to increase the effective interface between the reinforcement and the matrix by orders of magnitude for a given reinforcement volume fraction as relative to traditional micro- or macro-scale reinforcements. To facilitate the development of polymer nanocomposite materials, constitutive relationships must be established that predict the bulk mechanical properties of the materials as a function of the molecular structure. A computational hierarchical multiscale modeling technique is developed to study the bulk-level constitutive behavior of polymeric materials as a function of its molecular chemistry. Various parameters and modeling techniques from computational chemistry to continuum mechanics are utilized for the current modeling method. The cause and effect relationship of the parameters are studied to establish an efficient modeling framework. The proposed methodology is applied to three different polymers and validated using experimental data available in

  4. Multiscale Materials Modeling in an Industrial Environment.

    PubMed

    Weiß, Horst; Deglmann, Peter; In 't Veld, Pieter J; Cetinkaya, Murat; Schreiner, Eduard

    2016-06-01

    In this review, we sketch the materials modeling process in industry. We show that predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Stable and highly automated workflows suitable for handling complex systems are a must. In particular, we review approaches to build and parameterize soft matter systems. By satisfying these prerequisites, efficiency for the development of new materials can be significantly improved, as exemplified here for formulation polymer development. This is in fact in line with recent Materials Genome Initiative efforts sponsored by the US government. Valuable contributions to product development are possible today by combining existing modeling techniques in an intelligent fashion, provided modeling and experiment work hand in hand. PMID:26927661

  5. Material modeling of biofilm mechanical properties.

    PubMed

    Laspidou, C S; Spyrou, L A; Aravas, N; Rittmann, B E

    2014-05-01

    A biofilm material model and a procedure for numerical integration are developed in this article. They enable calculation of a composite Young's modulus that varies in the biofilm and evolves with deformation. The biofilm-material model makes it possible to introduce a modeling example, produced by the Unified Multi-Component Cellular Automaton model, into the general-purpose finite-element code ABAQUS. Compressive, tensile, and shear loads are imposed, and the way the biofilm mechanical properties evolve is assessed. Results show that the local values of Young's modulus increase under compressive loading, since compression results in the voids "closing," thus making the material stiffer. For the opposite reason, biofilm stiffness decreases when tensile loads are imposed. Furthermore, the biofilm is more compliant in shear than in compression or tension due to the how the elastic shear modulus relates to Young's modulus. PMID:24560820

  6. Materials and techniques for model construction

    NASA Technical Reports Server (NTRS)

    Wigley, D. A.

    1985-01-01

    The problems confronting the designer of models for cryogenic wind tunnel models are discussed with particular reference to the difficulties in obtaining appropriate data on the mechanical and physical properties of candidate materials and their fabrication technologies. The relationship between strength and toughness of alloys is discussed in the context of maximizing both and avoiding the problem of dimensional and microstructural instability. All major classes of materials used in model construction are considered in some detail and in the Appendix selected numerical data is given for the most relevant materials. The stepped-specimen program to investigate stress-induced dimensional changes in alloys is discussed in detail together with interpretation of the initial results. The methods used to bond model components are considered with particular reference to the selection of filler alloys and temperature cycles to avoid microstructural degradation and loss of mechanical properties.

  7. Multiscale Materials Modeling in an Industrial Environment.

    PubMed

    Weiß, Horst; Deglmann, Peter; In 't Veld, Pieter J; Cetinkaya, Murat; Schreiner, Eduard

    2016-06-01

    In this review, we sketch the materials modeling process in industry. We show that predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Stable and highly automated workflows suitable for handling complex systems are a must. In particular, we review approaches to build and parameterize soft matter systems. By satisfying these prerequisites, efficiency for the development of new materials can be significantly improved, as exemplified here for formulation polymer development. This is in fact in line with recent Materials Genome Initiative efforts sponsored by the US government. Valuable contributions to product development are possible today by combining existing modeling techniques in an intelligent fashion, provided modeling and experiment work hand in hand.

  8. Modeling ready biodegradability of fragrance materials.

    PubMed

    Ceriani, Lidia; Papa, Ester; Kovarich, Simona; Boethling, Robert; Gramatica, Paola

    2015-06-01

    In the present study, quantitative structure activity relationships were developed for predicting ready biodegradability of approximately 200 heterogeneous fragrance materials. Two classification methods, classification and regression tree (CART) and k-nearest neighbors (kNN), were applied to perform the modeling. The models were validated with multiple external prediction sets, and the structural applicability domain was verified by the leverage approach. The best models had good sensitivity (internal ≥80%; external ≥68%), specificity (internal ≥80%; external 73%), and overall accuracy (≥75%). Results from the comparison with BIOWIN global models, based on group contribution method, show that specific models developed in the present study perform better in prediction than BIOWIN6, in particular for the correct classification of not readily biodegradable fragrance materials.

  9. Modeling and Simulation of Nuclear Fuel Materials

    SciTech Connect

    Devanathan, Ram; Van Brutzel, Laurent; Tikare, Veena; Bartel, Timothy; Besmann, Theodore M; Stan, Marius; Van Uffelen, Paul

    2010-01-01

    We review the state of modeling and simulation of nuclear fuels with emphasis on the most widely used nuclear fuel, UO2. The hierarchical scheme presented represents a science-based approach to modeling nuclear fuels by progressively passing information in several stages from ab initio to continuum levels. Such an approach is essential to overcome the challenges posed by radioactive materials handling, experimental limitations in modeling extreme conditions and accident scenarios and small time and distance scales of fundamental defect processes. When used in conjunction with experimental validation, this multiscale modeling scheme can provide valuable guidance to development of fuel for advanced reactors to meet rising global energy demand.

  10. Modeling and Simulation of Nuclear Fuel Materials

    SciTech Connect

    Devanathan, Ramaswami; Van Brutzel, Laurent; Chartier, Alan; Gueneau, Christine; Mattsson, Ann E.; Tikare, Veena; Bartel, Timothy; Besmann, T. M.; Stan, Marius; Van Uffelen, Paul

    2010-10-01

    We review the state of modeling and simulation of nuclear fuels with emphasis on the most widely used nuclear fuel, UO2. The hierarchical scheme presented represents a science-based approach to modeling nuclear fuels by progressively passing information in several stages from ab initio to continuum levels. Such an approach is essential to overcome the challenges posed by radioactive materials handling, experimental limitations in modeling extreme conditions and accident scenarios, and the small time and distance scales of fundamental defect processes. When used in conjunction with experimental validation, this multiscale modeling scheme can provide valuable guidance to development of fuel for advanced reactors to meet rising global energy demand.

  11. The Model 9977 Radioactive Material Packaging Primer

    SciTech Connect

    Abramczyk, G.

    2015-10-09

    The Model 9977 Packaging is a single containment drum style radioactive material (RAM) shipping container designed, tested and analyzed to meet the performance requirements of Title 10 the Code of Federal Regulations Part 71. A radioactive material shipping package, in combination with its contents, must perform three functions (please note that the performance criteria specified in the Code of Federal Regulations have alternate limits for normal operations and after accident conditions): Containment, the package must “contain” the radioactive material within it; Shielding, the packaging must limit its users and the public to radiation doses within specified limits; and Subcriticality, the package must maintain its radioactive material as subcritical

  12. Modeling of Irradiation Hardening of Polycrystalline Materials

    SciTech Connect

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

    2011-09-14

    High energy particle irradiation of structural polycrystalline materials usually produces irradiation hardening and embrittlement. The development of predict capability for the influence of irradiation on mechanical behavior is very important in materials design for next generation reactors. In this work a multiscale approach was implemented to predict irradiation hardening of body centered cubic (bcc) alpha-iron. The effect of defect density, texture and grain boundary was investigated. In the microscale, dislocation dynamics models were used to predict the critical resolved shear stress from the evolution of local dislocation and defects. In the macroscale, a viscoplastic self-consistent model was applied to predict the irradiation hardening in samples with changes in texture and grain boundary. This multiscale modeling can guide performance evaluation of structural materials used in next generation nuclear reactors.

  13. Modeling of transformation toughening in brittle materials

    SciTech Connect

    LeSar, R.; Rollett, A.D. ); Srolovitz, D.J. . Dept. of Materials Science and Engineering)

    1992-01-24

    Results from modeling of transformation toughening in brittle materials using a discrete micromechanical model are presented. The material is represented as a two-dimensional triangular array of nodes connected by elastic springs. Microstructural effects are included by varying the spring parameters for the bulk, grain boundaries, and transforming particles. Using the width of the damage zone and the effective compliance (after the initial creation of the damage zone) as measures of fracture toughness, we find that there is a strong dependence of toughness on the amount, size, and shape of the transforming particles, with the maximum toughness achieved with the higher amounts of the larger particles.

  14. Modeling of dynamic fragmentation in brittle materials

    NASA Astrophysics Data System (ADS)

    Miller, Olga

    Fragmentation of brittle materials under high rates of loading is commonly encountered in materials processing and under impact loading conditions. Theoretical models intended to correlate the features of dynamic fragmentation have been suggested during the past few years with the goal of providing a rational basis for prediction of fragment sizes. In this thesis, a new model based on the dynamics of the process is developed. In this model, the spatial distribution and strength variation representative of flaws in real brittle materials are taken into account. The model captures the competition between rising mean stress in a brittle material due to an imposed high strain rate and falling mean stress due to loss of compliance. The model is studied computationally through an adaptation of a concept introduced by Xu and Needleman (1994). The deformable body is first divided into many small regions. Then, the mechanical behavior of the material is characterized by two constitutive relations, a volumetric constitutive relationship between stress and strain within the small continuous regions and a cohesive surface constitutive relationship between traction and displacement discontinuity across the cohesive surfaces between the small regions. These surfaces provide prospective fracture paths. Numerical experiments were conducted for a system with initial and boundary conditions similar to those invoked in the simple energy balance models, in order to provide a basis for comparison. It is found that, these models lead to estimates of fragment size which are an order of magnitude larger than those obtained by a more detailed calculation. The differences indicate that the simple analytical models, which deal with the onset of fragmentation but not its evolution, are inadequate as a basis for a complete description of a dynamic fragmentation process. The computational model is then adapted to interpret experimental observations on the increasing energy dissipation for

  15. Constitutive modeling for isotropic materials (HOST)

    NASA Technical Reports Server (NTRS)

    Chan, Kwai S.; Lindholm, Ulric S.; Bodner, S. R.; Hill, Jeff T.; Weber, R. M.; Meyer, T. G.

    1986-01-01

    The results of the third year of work on a program which is part of the NASA Hot Section Technology program (HOST) are presented. The goals of this program are: (1) the development of unified constitutive models for rate dependent isotropic materials; and (2) the demonstration of the use of unified models in structural analyses of hot section components of gas turbine engines. The unified models selected for development and evaluation are those of Bodner-Partom and of Walker. A test procedure was developed for assisting the generation of a data base for the Bodner-Partom model using a relatively small number of specimens. This test procedure involved performing a tensile test at a temperature of interest that involves a succession of strain-rate changes. The results for B1900+Hf indicate that material constants related to hardening and thermal recovery can be obtained on the basis of such a procedure. Strain aging, thermal recovery, and unexpected material variations, however, preluded an accurate determination of the strain-rate sensitivity parameter is this exercise. The effects of casting grain size on the constitutive behavior of B1900+Hf were studied and no particular grain size effect was observed. A systematic procedure was also developed for determining the material constants in the Bodner-Partom model. Both the new test procedure and the method for determining material constants were applied to the alternate material, Mar-M247 . Test data including tensile, creep, cyclic and nonproportional biaxial (tension/torsion) loading were collected. Good correlations were obtained between the Bodner-Partom model and experiments. A literature survey was conducted to assess the effects of thermal history on the constitutive behavior of metals. Thermal history effects are expected to be present at temperature regimes where strain aging and change of microstructure are important. Possible modifications to the Bodner-Partom model to account for these effects are outlined

  16. Computational Materials: Modeling and Simulation of Nanostructured Materials and Systems

    NASA Technical Reports Server (NTRS)

    Gates, Thomas S.; Hinkley, Jeffrey A.

    2003-01-01

    The paper provides details on the structure and implementation of the Computational Materials program at the NASA Langley Research Center. Examples are given that illustrate the suggested approaches to predicting the behavior and influencing the design of nanostructured materials such as high-performance polymers, composites, and nanotube-reinforced polymers. Primary simulation and measurement methods applicable to multi-scale modeling are outlined. Key challenges including verification and validation of models are highlighted and discussed within the context of NASA's broad mission objectives.

  17. Constitutive modeling for isotropic materials (HOST)

    NASA Technical Reports Server (NTRS)

    Lindholm, U. S.; Chan, K. S.; Bodner, S. R.; Weber, R. M.; Walker, K. P.; Cassenti, B. N.

    1985-01-01

    This report presents the results of the second year of work on a problem which is part of the NASA HOST Program. Its goals are: (1) to develop and validate unified constitutive models for isotropic materials, and (2) to demonstrate their usefulness for structural analyses of hot section components of gas turbine engines. The unified models selected for development and evaluation are that of Bodner-Partom and Walker. For model evaluation purposes, a large constitutive data base is generated for a B1900 + Hf alloy by performing uniaxial tensile, creep, cyclic, stress relation, and thermomechanical fatigue (TMF) tests as well as biaxial (tension/torsion) tests under proportional and nonproportional loading over a wide range of strain rates and temperatures. Systematic approaches for evaluating material constants from a small subset of the data base are developed. Correlations of the uniaxial and biaxial tests data with the theories of Bodner-Partom and Walker are performed to establish the accuracy, range of applicability, and integability of the models. Both models are implemented in the MARC finite element computer code and used for TMF analyses. Benchmark notch round experiments are conducted and the results compared with finite-element analyses using the MARC code and the Walker model.

  18. Thermal Ablation Modeling for Silicate Materials

    NASA Technical Reports Server (NTRS)

    Chen, Yih-Kanq

    2016-01-01

    A general thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in the ablation simulation of the meteoroid and the glassy ablator for spacecraft Thermal Protection Systems. Time-dependent axisymmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. The predicted mass loss rates will be compared with available data for model validation, and parametric studies will also be performed for meteoroid earth entry conditions.

  19. Thermal Ablation Modeling for Silicate Materials

    NASA Technical Reports Server (NTRS)

    Chen, Yih-Kanq

    2016-01-01

    A thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in ablation simulations of the meteoroid or glassy Thermal Protection Systems for spacecraft. Time-dependent axi-symmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. For model validation, the surface recession of fused amorphous quartz rod is computed, and the recession predictions reasonably agree with available data. The present parametric studies for two groups of meteoroid earth entry conditions indicate that the mass loss through moving molten layer is negligibly small for heat-flux conditions at around 1 MW/cm(exp. 2).

  20. Stochastic multiscale modeling of polycrystalline materials

    NASA Astrophysics Data System (ADS)

    Wen, Bin

    provides a new outlook to multi-scale materials modeling accounting for microstructure and process uncertainties. Predictive materials modeling will accelerate the development of new materials and processes for critical applications in industry.

  1. Computational modeling of composite material fires.

    SciTech Connect

    Brown, Alexander L.; Erickson, Kenneth L.; Hubbard, Joshua Allen; Dodd, Amanda B.

    2010-10-01

    Composite materials behave differently from conventional fuel sources and have the potential to smolder and burn for extended time periods. As the amount of composite materials on modern aircraft continues to increase, understanding the response of composites in fire environments becomes increasingly important. An effort is ongoing to enhance the capability to simulate composite material response in fires including the decomposition of the composite and the interaction with a fire. To adequately model composite material in a fire, two physical model development tasks are necessary; first, the decomposition model for the composite material and second, the interaction with a fire. A porous media approach for the decomposition model including a time dependent formulation with the effects of heat, mass, species, and momentum transfer of the porous solid and gas phase is being implemented in an engineering code, ARIA. ARIA is a Sandia National Laboratories multiphysics code including a range of capabilities such as incompressible Navier-Stokes equations, energy transport equations, species transport equations, non-Newtonian fluid rheology, linear elastic solid mechanics, and electro-statics. To simulate the fire, FUEGO, also a Sandia National Laboratories code, is coupled to ARIA. FUEGO represents the turbulent, buoyantly driven incompressible flow, heat transfer, mass transfer, and combustion. FUEGO and ARIA are uniquely able to solve this problem because they were designed using a common architecture (SIERRA) that enhances multiphysics coupling and both codes are capable of massively parallel calculations, enhancing performance. The decomposition reaction model is developed from small scale experimental data including thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC) in both nitrogen and air for a range of heating rates and from available data in the literature. The response of the composite material subject to a radiant heat flux boundary

  2. Coarse-Grain Modeling of Energetic Materials

    NASA Astrophysics Data System (ADS)

    Brennan, John

    2015-06-01

    Mechanical and thermal loading of energetic materials can incite responses over a wide range of spatial and temporal scales due to inherent nano- and microscale features. Many energy transfer processes within these materials are atomistically governed, yet the material response is manifested at the micro- and mesoscale. The existing state-of-the-art computational methods include continuum level approaches that rely on idealized field-based formulations that are empirically based. Our goal is to bridge the spatial and temporal modeling regimes while ensuring multiscale consistency. However, significant technical challenges exist, including that the multiscale methods linking the atomistic and microscales for molecular crystals are immature or nonexistent. To begin addressing these challenges, we have implemented a bottom-up approach for deriving microscale coarse-grain models directly from quantum mechanics-derived atomistic models. In this talk, a suite of computational tools is described for particle-based microscale simulations of the nonequilibrium response of energetic solids. Our approach builds upon recent advances both in generating coarse-grain models under high strains and in developing a variant of dissipative particle dynamics that includes chemical reactions.

  3. Computational Modeling in Structural Materials Processing

    NASA Technical Reports Server (NTRS)

    Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

    1997-01-01

    High temperature materials such as silicon carbide, a variety of nitrides, and ceramic matrix composites find use in aerospace, automotive, machine tool industries and in high speed civil transport applications. Chemical vapor deposition (CVD) is widely used in processing such structural materials. Variations of CVD include deposition on substrates, coating of fibers, inside cavities and on complex objects, and infiltration within preforms called chemical vapor infiltration (CVI). Our current knowledge of the process mechanisms, ability to optimize processes, and scale-up for large scale manufacturing is limited. In this regard, computational modeling of the processes is valuable since a validated model can be used as a design tool. The effort is similar to traditional chemically reacting flow modeling with emphasis on multicomponent diffusion, thermal diffusion, large sets of homogeneous reactions, and surface chemistry. In the case of CVI, models for pore infiltration are needed. In the present talk, examples of SiC nitride, and Boron deposition from the author's past work will be used to illustrate the utility of computational process modeling.

  4. Dynamic modelling of packaging material flow systems.

    PubMed

    Tsiliyannis, Christos A

    2005-04-01

    A dynamic model has been developed for reused and recycled packaging material flows. It allows a rigorous description of the flows and stocks during the transition to new targets imposed by legislation, product demand variations or even by variations in consumer discard behaviour. Given the annual reuse and recycle frequency and packaging lifetime, the model determines all packaging flows (e.g., consumption and reuse) and variables through which environmental policy is formulated, such as recycling, waste and reuse rates and it identifies the minimum number of variables to be surveyed for complete packaging flow monitoring. Simulation of the transition to the new flow conditions is given for flows of packaging materials in Greece, based on 1995--1998 field inventory and statistical data. PMID:15864957

  5. Anisotropic Cloth Modeling for Material Fabric

    NASA Astrophysics Data System (ADS)

    Zhang, Mingmin; Pan, Zhigengx; Mi, Qingfeng

    Physically based cloth simulation has been challenging the graphics community for more than three decades. With the developing of virtual reality and clothing CAD, it has become the key technique of virtual garment and try-on system. Although it has received considerable attention in computer graphics, due to its flexible property and realistic feeling that the textile engineers pay much attention to, there is not a successful methodology to simulate cloth both in visual realism and physical accuracy. We present a new anisotropic textile modeling method based on physical mass-spring system, which models the warps and wefts separately according to the different material fabrics. The simulation process includes two main steps: firstly the rigid object simulation and secondly the flexible mass simulation near to be equilibrium. A multiresolution modeling is applied to enhance the tradeoff fruit of the realistic presentation and computation cost. Finally, some examples and the analysis results show the efficiency of the proposed method.

  6. Modeling Bamboo as a Functionally Graded Material

    NASA Astrophysics Data System (ADS)

    Silva, Emílio Carlos Nelli; Walters, Matthew C.; Paulino, Glaucio H.

    2008-02-01

    Natural fibers are promising for engineering applications due to their low cost. They are abundantly available in tropical and subtropical regions of the world, and they can be employed as construction materials. Among natural fibers, bamboo has been widely used for housing construction around the world. Bamboo is an optimized composite material which exploits the concept of Functionally Graded Material (FGM). Biological structures, such as bamboo, are composite materials that have complicated shapes and material distribution inside their domain, and thus the use of numerical methods such as the finite element method and multiscale methods such as homogenization, can help to further understanding of the mechanical behavior of these materials. The objective of this work is to explore techniques such as the finite element method and homogenization to investigate the structural behavior of bamboo. The finite element formulation uses graded finite elements to capture the varying material distribution through the bamboo wall. To observe bamboo behavior under applied loads, simulations are conducted considering a spatially-varying Young's modulus, an averaged Young's modulus, and orthotropic constitutive properties obtained from homogenization theory. The homogenization procedure uses effective, axisymmetric properties estimated from the spatially-varying bamboo composite. Three-dimensional models of bamboo cells were built and simulated under tension, torsion, and bending load cases.

  7. Modeling Bamboo as a Functionally Graded Material

    SciTech Connect

    Silva, Emilio Carlos Nelli; Walters, Matthew C.; Paulino, Glaucio H.

    2008-02-15

    Natural fibers are promising for engineering applications due to their low cost. They are abundantly available in tropical and subtropical regions of the world, and they can be employed as construction materials. Among natural fibers, bamboo has been widely used for housing construction around the world. Bamboo is an optimized composite material which exploits the concept of Functionally Graded Material (FGM). Biological structures, such as bamboo, are composite materials that have complicated shapes and material distribution inside their domain, and thus the use of numerical methods such as the finite element method and multiscale methods such as homogenization, can help to further understanding of the mechanical behavior of these materials. The objective of this work is to explore techniques such as the finite element method and homogenization to investigate the structural behavior of bamboo. The finite element formulation uses graded finite elements to capture the varying material distribution through the bamboo wall. To observe bamboo behavior under applied loads, simulations are conducted considering a spatially-varying Young's modulus, an averaged Young's modulus, and orthotropic constitutive properties obtained from homogenization theory. The homogenization procedure uses effective, axisymmetric properties estimated from the spatially-varying bamboo composite. Three-dimensional models of bamboo cells were built and simulated under tension, torsion, and bending load cases.

  8. Materials Database Development for Ballistic Impact Modeling

    NASA Technical Reports Server (NTRS)

    Pereira, J. Michael

    2007-01-01

    A set of experimental data is being generated under the Fundamental Aeronautics Program Supersonics project to help create and validate accurate computational impact models of jet engine impact events. The data generated will include material property data generated at a range of different strain rates, from 1x10(exp -4)/sec to 5x10(exp 4)/sec, over a range of temperatures. In addition, carefully instrumented ballistic impact tests will be conducted on flat plates and curved structures to provide material and structural response information to help validate the computational models. The material property data and the ballistic impact data will be generated using materials from the same lot, as far as possible. It was found in preliminary testing that the surface finish of test specimens has an effect on measured high strain rate tension response of AL2024. Both the maximum stress and maximum elongation are greater on specimens with a smoother finish. This report gives an overview of the testing that is being conducted and presents results of preliminary testing of the surface finish study.

  9. Concurrent multiscale modeling of amorphous materials

    NASA Astrophysics Data System (ADS)

    Tan, Vincent

    2013-03-01

    An approach to multiscale modeling of amorphous materials is presented whereby atomistic scale domains coexist with continuum-like domains. The atomistic domains faithfully predict severe deformation while the continuum domains allow the computation to scale up the size of the model without incurring excessive computational costs associated with fully atomistic models and without the introduction of spurious forces across the boundary of atomistic and continuum-like domains. The material domain is firstly constructed as a tessellation of Amorphous Cells (AC). For regions of small deformation, the number of degrees of freedom is then reduced by computing the displacements of only the vertices of the ACs instead of the atoms within. This is achieved by determining, a priori, the atomistic displacements within such Pseudo Amorphous Cells associated with orthogonal deformation modes of the cell. Simulations of nanoscale polymer tribology using full molecular mechanics computation and our multiscale approach give almost identical prediction of indentation force and the strain contours of the polymer. We further demonstrate the capability of performing adaptive simulations during which domains that were discretized into cells revert to full atomistic domains when their strain attain a predetermined threshold. The authors would like to acknowledge the financial support given to this study by the Agency of Science, Technology and Research (ASTAR), Singapore (SERC Grant No. 092 137 0013).

  10. Dielectric breakdown model for composite materials.

    PubMed

    Peruani, F; Solovey, G; Irurzun, I M; Mola, E E; Marzocca, A; Vicente, J L

    2003-06-01

    This paper addresses the problem of dielectric breakdown in composite materials. The dielectric breakdown model was generalized to describe dielectric breakdown patterns in conductor-loaded composites. Conducting particles are distributed at random in the insulating matrix, and the dielectric breakdown propagates according to new rules to take into account electrical properties and particle size. Dielectric breakdown patterns are characterized by their fractal dimension D and the parameters of the Weibull distribution. Studies are carried out as a function of the fraction of conducting inhomogeneities, p. The fractal dimension D of electrical trees approaches the fractal dimension of a percolation cluster when the fraction of conducting particles approximates the percolation limit. PMID:16241318

  11. Fire and materials modeling for transportation systems

    SciTech Connect

    Skocypec, R.D.; Gritzo, L.A.; Moya, J.L.; Nicolette, V.F.; Tieszen, S.R.; Thomas, R.

    1994-10-01

    Fire is an important threat to the safety of transportation systems. Therefore, understanding the effects of fire (and its interaction with materials) on transportation systems is crucial to quantifying and mitigating the impact of fire on the safety of those systems. Research and development directed toward improving the fire safety of transportation systems must address a broad range of phenomena and technologies, including: crash dynamics, fuel dispersion, fire environment characterization, material characterization, and system/cargo thermal response modeling. In addition, if the goal of the work is an assessment and/or reduction of risk due to fires, probabilistic risk assessment technology is also required. The research currently underway at Sandia National Laboratories in each of these areas is summarized in this paper.

  12. Constitutive modeling for isotropic materials (HOST)

    NASA Technical Reports Server (NTRS)

    Lindholm, Ulric S.; Chan, Kwai S.; Bodner, S. R.; Weber, R. M.; Walker, K. P.; Cassenti, B. N.

    1984-01-01

    The results of the first year of work on a program to validate unified constitutive models for isotropic materials utilized in high temperature regions of gas turbine engines and to demonstrate their usefulness in computing stress-strain-time-temperature histories in complex three-dimensional structural components. The unified theories combine all inelastic strain-rate components in a single term avoiding, for example, treating plasticity and creep as separate response phenomena. An extensive review of existing unified theories is given and numerical methods for integrating these stiff time-temperature-dependent constitutive equations are discussed. Two particular models, those developed by Bodner and Partom and by Walker, were selected for more detailed development and evaluation against experimental tensile, creep and cyclic strain tests on specimens of a cast nickel base alloy, B19000+Hf. Initial results comparing computed and test results for tensile and cyclic straining for temperature from ambient to 982 C and strain rates from 10(exp-7) 10(exp-3) s(exp-1) are given. Some preliminary date correlations are presented also for highly non-proportional biaxial loading which demonstrate an increase in biaxial cyclic hardening rate over uniaxial or proportional loading conditions. Initial work has begun on the implementation of both constitutive models in the MARC finite element computer code.

  13. Radioactive materials in biosolids : dose modeling.

    SciTech Connect

    Wolbarst, A. B.; Chiu, W. A; Yu, C.; Aiello, K.; Bachmaier, J. T.; Bastian, R. K.; Cheng, J. -J.; Goodman, J.; Hogan, R.; Jones, A. R.; Kamboj, S.; Lenhartt, T.; Ott, W. R.; Rubin, A.; Salomon, S. N.; Schmidt, D. W.; Setlow, L. W.; Environmental Science Division; U.S. EPA; Middlesex County Utilities Authority; U.S. DOE; U.S. NRC; NE Ohio Regional Sewer District

    2006-01-01

    The Interagency Steering Committee on Radiation Standards (ISCORS) has recently completed a study of the occurrence within the United States of radioactive materials in sewage sludge and sewage incineration ash. One component of that effort was an examination of the possible transport of radioactivity from sludge into the local environment and the subsequent exposure of humans. A stochastic environmental pathway model was applied separately to seven hypothetical, generic sludge-release scenarios, leading to the creation of seven tables of Dose-to-Source Ratios (DSR), which can be used in translating from specific activity in sludge into dose to an individual. These DSR values were then combined with the results of an ISCORS survey of sludge and ash at more than 300 publicly owned treatment works, to explore the potential for radiation exposure of sludge workers and members of the public. This paper provides a brief overview of the pathway modeling methodology employed in the exposure and dose assessments and discusses technical aspects of the results obtained.

  14. Modeling charge transport in organic photovoltaic materials.

    PubMed

    Nelson, Jenny; Kwiatkowski, Joe J; Kirkpatrick, James; Frost, Jarvist M

    2009-11-17

    The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport. Using case studies, we show how this combination of methods can reproduce experimental mobilities with few or no fitting parameters. Although currently applied to material systems of high symmetry or well-defined structure, further developments of this approach could address more complex systems such anisotropic or multicomponent solids and conjugated polymers. Even with an approximate treatment of packing disorder, these computational methods simulate experimental mobilities within an order of magnitude at high electric fields. We can both reproduce the relative values of electron and hole mobility in a conjugated small molecule and rationalize those values based on the symmetry of frontier orbitals. Using fully atomistic molecular dynamics simulations of molecular packing, we can quantitatively replicate vertical charge transport along stacks of discotic liquid crystals which vary only in the structure of their side chains. We can reproduce the trends in mobility with molecular weight for self-organizing polymers using a cheap, coarse

  15. Initial investigation of cryogenic wind tunnel model filler materials

    NASA Technical Reports Server (NTRS)

    Rush, H. F.; Firth, G. C.

    1985-01-01

    Various filler materials are being investigated for applicability to cryogenic wind tunnel models. The filler materials will be used to fill surface grooves, holes and flaws. The severe test environment of cryogenic models precludes usage of filler materials used on conventional wind tunnel models. Coefficients of thermal expansion, finishing characteristics, adhesion and stability of several candidate filler materials were examined. Promising filler materials are identified.

  16. Modeling

    SciTech Connect

    Loth, E.; Tryggvason, G.; Tsuji, Y.; Elghobashi, S. E.; Crowe, Clayton T.; Berlemont, A.; Reeks, M.; Simonin, O.; Frank, Th; Onishi, Yasuo; Van Wachem, B.

    2005-09-01

    Slurry flows occur in many circumstances, including chemical manufacturing processes, pipeline transfer of coal, sand, and minerals; mud flows; and disposal of dredged materials. In this section we discuss slurry flow applications related to radioactive waste management. The Hanford tank waste solids and interstitial liquids will be mixed to form a slurry so it can be pumped out for retrieval and treatment. The waste is very complex chemically and physically. The ARIEL code is used to model the chemical interactions and fluid dynamics of the waste.

  17. Initial Investigation of Cryogenic Wind Tunnel Model Filler Materials

    NASA Technical Reports Server (NTRS)

    Firth, G. C.

    1985-01-01

    Filler materials are used for surface flaws, instrumentation grooves, and fastener holes in wind tunnel models. More stringent surface quality requirements and the more demanding test environment encountered by cryogenic wind tunnels eliminate filler materials such as polyester resins, plaster, and waxes used on conventional wind tunnel models. To provide a material data base for cryogenic models, various filler materials are investigated. Surface quality requirements and test temperature extremes require matching of coefficients of thermal expansion or interfacing materials. Microstrain versus temperature curves are generated for several candidate filler materials for comparison with cryogenically acceptable materials. Matches have been achieved for aluminum alloys and austenitic steels. Simulated model surfaces are filled with candidate filler materials to determine finishing characteristics, adhesion and stability when subjected to cryogenic cycling. Filler material systems are identified which meet requirements for usage with aluminum model components.

  18. Exploring the interdependencies between parameters in a material model.

    SciTech Connect

    Silling, Stewart Andrew; Fermen-Coker, Muge

    2014-01-01

    A method is investigated to reduce the number of numerical parameters in a material model for a solid. The basis of the method is to detect interdependencies between parameters within a class of materials of interest. The method is demonstrated for a set of material property data for iron and steel using the Johnson-Cook plasticity model.

  19. A Material Model for FE-Simulation of UD Composites

    NASA Astrophysics Data System (ADS)

    Fischer, Sebastian

    2016-04-01

    Composite materials are being increasingly used for industrial applications. CFRP is particularly suitable for lightweight construction due to its high specific stiffness and strength properties. Simulation methods are needed during the development process in order to reduce the effort for prototypes and testing. This is particularly important for CFRP, as the material is costly. For accurate simulations, a realistic material model is needed. In this paper, a material model for the simulation of UD-composites including non-linear material behaviour and damage is developed and implemented in Abaqus. The material model is validated by comparison with test results on a range of test specimens.

  20. Modeling magnetostrictive material for high-speed tracking

    NASA Astrophysics Data System (ADS)

    Bottauscio, Oriano; Roccato, Paolo E.; Zucca, Mauro

    2011-04-01

    This work proposes a simplified model applicable to devices based on magnetostrictive materials conceived to be implemented in the control of a micropositioner. The 1D magnetomechanical dynamic model of the active material is based on the Preisach hysteresis model and includes classical eddy currents. The model has been used in a digital signal processing procedure for the determination of the supply current tracking position. Comparisons with experiments, obtained by controlling the actual micropositioner in an open loop chain, are satisfactory.

  1. Modeling and characterization of recompressed damaged materials

    SciTech Connect

    Becker, R; Cazamias, J U; Kalantar, D H; LeBlanc, M M; Springer, H K

    2004-02-11

    Experiments have been performed to explore conditions under which spall damage is recompressed with the ultimate goal of developing a predictive model. Spall is introduced through traditional gas gun techniques or with laser ablation. Recompression techniques producing a uniaxial stress state, such as a Hopkinson bar, do not create sufficient confinement to close the porosity. Higher stress triaxialities achieved through a gas gun or laser recompression can close the spall. Characterization of the recompressed samples by optical metallography and electron microscopy reveal a narrow, highly deformed process zone. At the higher pressures achieved in the gas gun, little evidence of spall remains other than differentially etched features in the optical micrographs. With the very high strain rates achieved with laser techniques there is jetting from voids and other signs of turbulent metal flow. Simulations of spall and recompression on micromechanical models containing a single void suggest that it might be possible to represent the recompression using models similar to those employed for void growth. Calculations using multiple, randomly distributed voids are needed to determine if such models will yield the proper behavior for more realistic microstructures.

  2. Thinking Skills: Meanings, Models, and Materials.

    ERIC Educational Resources Information Center

    Presseisen, Barbara Z.

    In order for educators to plan for thinking skills in the curriculum, what is meant by thinking must first be determined. Drawing from current research, this report provides working definitions of thinking skills and practical models to explain the working relationships among different levels and different kinds of thought processes. These…

  3. SRM (Solid Rocket Motor) propellant and polymer materials structural modeling

    NASA Technical Reports Server (NTRS)

    Moore, Carleton J.

    1988-01-01

    The following investigation reviews and evaluates the use of stress relaxation test data for the structural analysis of Solid Rocket Motor (SRM) propellants and other polymer materials used for liners, insulators, inhibitors, and seals. The stress relaxation data is examined and a new mathematical structural model is proposed. This model has potentially wide application to structural analysis of polymer materials and other materials generally characterized as being made of viscoelastic materials. A dynamic modulus is derived from the new model for stress relaxation modulus and is compared to the old viscoelastic model and experimental data.

  4. Process modeling for carbon-phenolic nozzle materials

    NASA Technical Reports Server (NTRS)

    Letson, Mischell A.; Bunker, Robert C.; Remus, Walter M., III; Clinton, R. G.

    1989-01-01

    A thermochemical model based on the SINDA heat transfer program is developed for carbon-phenolic nozzle material processes. The model can be used to optimize cure cycles and to predict material properties based on the types of materials and the process by which these materials are used to make nozzle components. Chemical kinetic constants for Fiberite MX4926 were determined so that optimization of cure cycles for the current Space Shuttle Solid Rocket Motor nozzle rings can be determined.

  5. Shock Propagation Modeling in Heterogeneous Materials

    NASA Astrophysics Data System (ADS)

    Haill, Thomas

    2013-06-01

    Shock compression of foams is an intriguing research area that challenges our abilities to model experiments using computer simulations that span 9 orders of magnitude in spatial scales from the atomistic scale through the mesoscale and up to the continuum levels. Experiments test shock compression of dense polymers, polymer foams, and high-Z doped foams. Random distributions of polymer fibers, variations in pore size, and non-uniformities in the bulk properties of the foam (such as mean density) lead to spread in the experimental data. Adding dopants to foams introduces new complexities and the effect of the distribution and sizes of dopant particles must be characterized and understood. Therefore we turn to computer simulation to illumine the intricacies of the experiments that cannot be directly measured. This paper overviews of our range of methods to model pure and platinum-doped poly-methyl-pentene (PMP) foams. At the nanometer scale, hydrodynamic simulations compare favorably to classical molecular dynamics (MD) simulations of porous foams, verifying models of foam vaporization under strong shock conditions. Inhomogeneous mesoscale and homogenized continuum simulations present contrasting pictures of shocked foams. Mesoscale simulations at the micron scale have diffuse shock widths that depend upon the pore size, and post-shock vorticity results in fluctuations about the mean post-shock state and lower mean pressures and temperatures. Homogenized simulations, in the limit of zero pore size, have narrow shock widths, steady post-shock states, and higher mean pressures and temperature that compare favorably with 1D analysis of experiments. We reconcile the contrasting mesoscale and continuum views using theoretical turbulent corrections to the Hugoniot jump condition to show a consistent picture of shocked foams over 9 orders of spatial scale. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned

  6. Process modelling for materials preparation experiments

    NASA Technical Reports Server (NTRS)

    Rosenberger, Franz; Alexander, J. Iwan D.

    1993-01-01

    The main goals of the research under this grant consist of the development of mathematical tools and measurement of transport properties necessary for high fidelity modeling of crystal growth from the melt and solution, in particular, for the Bridgman-Stockbarger growth of mercury cadmium telluride (MCT) and the solution growth of triglycine sulphate (TGS). Of the tasks described in detail in the original proposal, two remain to be worked on: (1) development of a spectral code for moving boundary problems; and (2) diffusivity measurements on concentrated and supersaturated TGS solutions. Progress made during this seventh half-year period is reported.

  7. Process modelling for materials preparation experiments

    NASA Technical Reports Server (NTRS)

    Rosenberger, Franz; Alexander, J. Iwan D.

    1993-01-01

    The main goals of the research consist of the development of mathematical tools and measurement of transport properties necessary for high fidelity modeling of crystal growth from the melt and solution, in particular for the Bridgman-Stockbarger growth of mercury cadmium telluride (MCT) and the solution growth of triglycine sulphate (TGS). Of the tasks described in detail in the original proposal, two remain to be worked on: development of a spectral code for moving boundary problems, and diffusivity measurements on concentrated and supersaturated TGS solutions. During this eighth half-year period, good progress was made on these tasks.

  8. Process modelling for materials preparation experiments

    NASA Technical Reports Server (NTRS)

    Rosenberger, Franz; Alexander, J. Iwan D.

    1992-01-01

    The development is examined of mathematical tools and measurement of transport properties necessary for high fidelity modeling of crystal growth from the melt and solution, in particular for the Bridgman-Stockbarger growth of mercury cadmium telluride (MCT) and the solution growth of triglycine sulphate (TGS). The tasks include development of a spectral code for moving boundary problems, kinematic viscosity measurements on liquid MCT at temperatures close to the melting point, and diffusivity measurements on concentrated and supersaturated TGS solutions. A detailed description is given of the work performed for these tasks, together with a summary of the resulting publications and presentations.

  9. Quality Assurance Model for Digital Adult Education Materials

    ERIC Educational Resources Information Center

    Dimou, Helen; Kameas, Achilles

    2016-01-01

    Purpose: This paper aims to present a model for the quality assurance of digital educational material that is appropriate for adult education. The proposed model adopts the software quality standard ISO/IEC 9126 and takes into account adult learning theories, Bloom's taxonomy of learning objectives and two instructional design models: Kolb's model…

  10. ADVANCED ELECTRIC AND MAGNETIC MATERIAL MODELS FOR FDTD ELECTROMAGNETIC CODES

    SciTech Connect

    Poole, B R; Nelson, S D; Langdon, S

    2005-05-05

    The modeling of dielectric and magnetic materials in the time domain is required for pulse power applications, pulsed induction accelerators, and advanced transmission lines. For example, most induction accelerator modules require the use of magnetic materials to provide adequate Volt-sec during the acceleration pulse. These models require hysteresis and saturation to simulate the saturation wavefront in a multipulse environment. In high voltage transmission line applications such as shock or soliton lines the dielectric is operating in a highly nonlinear regime, which require nonlinear models. Simple 1-D models are developed for fast parameterization of transmission line structures. In the case of nonlinear dielectrics, a simple analytic model describing the permittivity in terms of electric field is used in a 3-D finite difference time domain code (FDTD). In the case of magnetic materials, both rate independent and rate dependent Hodgdon magnetic material models have been implemented into 3-D FDTD codes and 1-D codes.

  11. Dynamic Characterization and Modeling of Potting Materials for Electronics Assemblies

    NASA Astrophysics Data System (ADS)

    Joshi, Vasant; Lee, Gilbert; Santiago, Jaime

    2015-06-01

    Prediction of survivability of encapsulated electronic components subject to impact relies on accurate modeling. Both static and dynamic characterization of encapsulation material is needed to generate a robust material model. Current focus is on potting materials to mitigate high rate loading on impact. In this effort, encapsulation scheme consists of layers of polymeric material Sylgard 184 and Triggerbond Epoxy-20-3001. Experiments conducted for characterization of materials include conventional tension and compression tests, Hopkinson bar, dynamic material analyzer (DMA) and a non-conventional accelerometer based resonance tests for obtaining high frequency data. For an ideal material, data can be fitted to Williams-Landel-Ferry (WLF) model. A new temperature-time shift (TTS) macro was written to compare idealized temperature shift factor (WLF model) with experimental incremental shift factors. Deviations can be observed by comparison of experimental data with the model fit to determine the actual material behavior. Similarly, another macro written for obtaining Ogden model parameter from Hopkinson Bar tests indicates deviations from experimental high strain rate data. In this paper, experimental results for different materials used for mitigating impact, and ways to combine data from resonance, DMA and Hopkinson bar together with modeling refinements will be presented.

  12. Contaminant leaching model for dredged material disposal facilities

    SciTech Connect

    Schroeder, P.R.; Aziz, N.M.

    1999-09-01

    This paper describes the hydrologic evaluation of leachate production and quality model, a screening-level tool to simulate contaminant leaching from a confined disposal facility (CDF) for dredged material. The model combines hydraulics, hydrology, and equilibrium partitioning, using site-specific design specifications, weather data, and equilibrium partitioning coefficients from the literature or from sequential batch or column leach tests of dredged material. The hydraulics and hydrology are modeled using Version 3 of the hydrologic evaluation of landfill performance model. The equilibrium partitioning model includes provisions for estuarine sediments that have variable distribution coefficients resulting from saltwater washout. Model output includes contaminant concentrations in the CDF profile, contaminant concentration and mass releases through the bottom of the CDF, and contaminant concentrations and masses captured by leachate collection systems. The purpose of the model is to provide sound information for evaluating the potential leachate impacts on ground water at dredged material CDFs and the effectiveness of leachate control measures.

  13. Numerical Modeling for Combustion of Thermoplastic Materials in Microgravity

    NASA Technical Reports Server (NTRS)

    Butler, Kathryn M.

    1997-01-01

    A time-dependent, three-dimensional model is under development to predict the temperature field, burning rate, and bubble bursting characteristics of burning thermoplastic materials in microgravity. Model results will be compared with experiments performed under microgravity and normal gravity conditions. The model will then be used to study the effects of variations in material properties and combustion conditions on burning rate and combustion behavior.

  14. Material parameter computation for multi-layered vocal fold models.

    PubMed

    Schmidt, Bastian; Stingl, Michael; Leugering, Günter; Berry, David A; Döllinger, Michael

    2011-04-01

    Today, the prevention and treatment of voice disorders is an ever-increasing health concern. Since many occupations rely on verbal communication, vocal health is necessary just to maintain one's livelihood. Commonly applied models to study vocal fold vibrations and air flow distributions are self sustained physical models of the larynx composed of artificial silicone vocal folds. Choosing appropriate mechanical parameters for these vocal fold models while considering simplifications due to manufacturing restrictions is difficult but crucial for achieving realistic behavior. In the present work, a combination of experimental and numerical approaches to compute material parameters for synthetic vocal fold models is presented. The material parameters are derived from deformation behaviors of excised human larynges. The resulting deformations are used as reference displacements for a tracking functional to be optimized. Material optimization was applied to three-dimensional vocal fold models based on isotropic and transverse-isotropic material laws, considering both a layered model with homogeneous material properties on each layer and an inhomogeneous model. The best results exhibited a transversal-isotropic inhomogeneous (i.e., not producible) model. For the homogeneous model (three layers), the transversal-isotropic material parameters were also computed for each layer yielding deformations similar to the measured human vocal fold deformations.

  15. Compendium of Material Composition Data for Radiation Transport Modeling

    SciTech Connect

    Williams, Ralph G.; Gesh, Christopher J.; Pagh, Richard T.

    2006-10-31

    Computational modeling of radiation transport problems including homeland security, radiation shielding and protection, and criticality safety all depend upon material definitions. This document has been created to serve two purposes: 1) to provide a quick reference of material compositions for analysts and 2) a standardized reference to reduce the differences between results from two independent analysts. Analysts are always encountering a variety of materials for which elemental definitions are not readily available or densities are not defined. This document provides a location where unique or hard to define materials will be located to reduce duplication in research for modeling purposes. Additionally, having a common set of material definitions helps to standardize modeling across PNNL and provide two separate researchers the ability to compare different modeling results from a common materials basis.

  16. Micromechanical modeling of heterogeneous energetic materials

    SciTech Connect

    Baer, M.R.; Kipp, M.E.; Swol, F. van

    1998-09-01

    In this work, the mesoscale processes of consolidation, deformation and reaction of shocked porous energetic materials are studied using shock physics analysis of impact on a collection of discrete HMX crystals. High resolution three-dimensional CTH simulations indicate that rapid deformation occurs at material contact points causing large amplitude fluctuations of stress states having wavelengths of the order of several particle diameters. Localization of energy produces hot-spots due to shock focusing and plastic work near grain boundaries as material flows to interstitial regions. These numerical experiments demonstrate that hot-spots are strongly influenced by multiple crystal interactions. Chemical reaction processes also produce multiple wave structures associated with particle distribution effects. This study provides new insights into the micromechanical behavior of heterogeneous energetic materials strongly suggesting that initiation and reaction of shocked heterogeneous materials involves states distinctly different than single jump state descriptions.

  17. [Emission model of volatile organic compounds from materials used indoors].

    PubMed

    Han, K

    1998-11-30

    Various materials, such as wall-paper, floor-wax, paint, multicolor wall-coat, air freshener and mothball were experimented in a simulated test chamber under constant selected temperature, humidity and air exchange rate. The relation between the total VOCs concentration and time was regressed by four emission models and the surface emission rate was calculated. The regressed results indicated the similarity among four emission models for the liquid materials with volatile-solvent such as paint and multicolor wall-coat. But for low volatile solid materials, such as wall-paper, floor-wax, mothball, the sink model and the empirical model were better than the dilution model and vapor pressure model. Only for air freshener, it was improper to the total VOCs concentration as a parameter.

  18. Calibrating the Abaqus Crushable Foam Material Model using UNM Data

    SciTech Connect

    Schembri, Philip E.; Lewis, Matthew W.

    2014-02-27

    Triaxial test data from the University of New Mexico and uniaxial test data from W-14 is used to calibrate the Abaqus crushable foam material model to represent the syntactic foam comprised of APO-BMI matrix and carbon microballoons used in the W76. The material model is an elasto-plasticity model in which the yield strength depends on pressure. Both the elastic properties and the yield stress are estimated by fitting a line to the elastic region of each test response. The model parameters are fit to the data (in a non-rigorous way) to provide both a conservative and not-conservative material model. The model is verified to perform as intended by comparing the values of pressure and shear stress at yield, as well as the shear and volumetric stress-strain response, to the test data.

  19. EPR-based material modelling of soils considering volume changes

    NASA Astrophysics Data System (ADS)

    Faramarzi, Asaad; Javadi, Akbar A.; Alani, Amir M.

    2012-11-01

    In this paper an approach is presented for developing material models for soils based on evolutionary polynomial regression (EPR), taking into account its volumetric behaviour. EPR is a recently developed hybrid data mining technique that searches for structured mathematical equations (representing the behaviour of a system) using genetic algorithm and the least squares method. Stress-strain data from triaxial test are used to train and develop EPR-based material models for soil. The developed models are compared with some of the well known conventional material models. In particular, the capability of the developed EPR models in predicting volume change behaviour of soils is illustrated. It is also shown that the developed EPR-based material models can be incorporated in finite element (FE) analysis. Two geotechnical examples are presented to verify the developed EPR-based FE model (EPR-FEM). The results of the EPR-FEM are compared with those of a standard FEM where conventional constitutive models are used to describe the material behaviour. The results show that EPR-FEM can be successfully employed to analyse geotechnical engineering problems. The advantages of the proposed EPR models are highlighted.

  20. Course Material Model in A&O Learning Environment.

    ERIC Educational Resources Information Center

    Levasma, Jarkko; Nykanen, Ossi

    One of the problematic issues in the content development for learning environments is the process of importing various types of course material into the environment. This paper describes a method for importing material into the A&O open learning environment by introducing a material model for metadata recognized by the environment. The first…

  1. Research on infrared imaging illumination model based on materials

    NASA Astrophysics Data System (ADS)

    Hu, Hai-he; Feng, Chao-yin; Guo, Chang-geng; Zheng, Hai-jing; Han, Qiang; Hu, Hai-yan

    2013-09-01

    In order to effectively simulate infrared features of the scene and infrared high light phenomenon, Based on the visual light illumination model, according to the optical property of all material types in the scene, the infrared imaging illumination models are proposed to fulfill different materials: to the smooth material with specular characteristic, adopting the infrared imaging illumination model based on Blinn-Phone reflection model and introducing the self emission; to the ordinary material which is similar to black body without highlight feature, ignoring the computation of its high light reflection feature, calculating simply the material's self emission and its reflection to the surrounding as its infrared imaging illumination model, the radiation energy under zero range of visibility can be obtained according to the above two models. The OpenGl rendering technology is used to construct infrared scene simulation system which can also simulate infrared electro-optical imaging system, then gets the synthetic infrared images from any angle of view of the 3D scenes. To validate the infrared imaging illumination model, two typical 3D scenes are made, and their infrared images are calculated to compare and contrast with the real collected infrared images obtained by a long wave infrared band imaging camera. There are two major points in the paper according to the experiment results: firstly, the infrared imaging illumination models are capable of producing infrared images which are very similar to those received by thermal infrared camera; secondly, the infrared imaging illumination models can simulate the infrared specular feature of relative materials and common infrared features of general materials, which shows the validation of the infrared imaging illumination models. Quantitative analysis shows that the simulation images are similar to the collected images in the aspects of main features, but their histogram distribution does not match very well, the

  2. Process modelling for materials preparation experiments

    NASA Technical Reports Server (NTRS)

    Rosenberger, Franz; Alexander, J. Iwan D.

    1994-01-01

    The main goals of the research under this grant consist of the development of mathematical tools and measurement techniques for transport properties necessary for high fidelity modelling of crystal growth from the melt and solution. Of the tasks described in detail in the original proposal, two remain to be worked on: development of a spectral code for moving boundary problems, and development of an expedient diffusivity measurement technique for concentrated and supersaturated solutions. We have focused on developing a code to solve for interface shape, heat and species transport during directional solidification. The work involved the computation of heat, mass and momentum transfer during Bridgman-Stockbarger solidification of compound semiconductors. Domain decomposition techniques and preconditioning methods were used in conjunction with Chebyshev spectral methods to accelerate convergence while retaining the high-order spectral accuracy. During the report period we have further improved our experimental setup. These improvements include: temperature control of the measurement cell to 0.1 C between 10 and 60 C; enclosure of the optical measurement path outside the ZYGO interferometer in a metal housing that is temperature controlled to the same temperature setting as the measurement cell; simultaneous dispensing and partial removal of the lower concentration (lighter) solution above the higher concentration (heavier) solution through independently motor-driven syringes; three-fold increase in data resolution by orientation of the interferometer with respect to diffusion direction; and increase of the optical path length in the solution cell to 12 mm.

  3. Modeling the dynamic crush of impact mitigating materials

    SciTech Connect

    Logan, R.W.; McMichael, L.D.

    1995-05-12

    Crushable materials are commonly utilized in the design of structural components to absorb energy and mitigate shock during the dynamic impact of a complex structure, such as an automobile chassis or drum-type shipping container. The development and application of several finite-element material models which have been developed at various times at LLNL for DYNA3D will be discussed. Between the models, they are able to account for several of the predominant mechanisms which typically influence the dynamic mechanical behavior of crushable materials. One issue we addressed was that no single existing model would account for the entire gambit of constitutive features which are important for crushable materials. Thus, we describe the implementation and use of an additional material model which attempts to provide a more comprehensive model of the mechanics of crushable material behavior. This model combines features of the pre-existing DYNA models and incorporates some new features as well in an invariant large-strain formulation. In addition to examining the behavior of a unit cell in uniaxial compression, two cases were chosen to evaluate the capabilities and accuracy of the various material models in DYNA. In the first case, a model for foam filled box beams was developed and compared to test data from a 4-point bend test. The model was subsequently used to study its effectiveness in energy absorption in an aluminum extrusion, spaceframe, vehicle chassis. The second case examined the response of the AT-400A shipping container and the performance of the overpack material during accident environments selected from 10CFR71 and IAEA regulations.

  4. Modeling the dynamic crush of impact mitigating materials

    NASA Astrophysics Data System (ADS)

    Logan, R. W.; McMichael, L. D.

    1995-05-01

    Crushable materials are commonly utilized in the design of structural components to absorb energy and mitigate shock during the dynamic impact of a complex structure, such as an automobile chassis or drum-type shipping container. The development and application of several finite-element material models which have been developed at various times at LLNL for DYNA3D are discussed. Between the models, they are able to account for several of the predominant mechanisms which typically influence the dynamic mechanical behavior of crushable materials. One issue we addressed was that no single existing model would account for the entire gambit of constitutive features which are important for crushable materials. Thus, we describe the implementation and use of an additional material model which attempts to provide a more comprehensive model of the mechanics of crushable material behavior. This model combines features of the pre-existing DYNA models and incorporates some new features as well in an invariant large-strain formulation. In addition to examining the behavior of a unit cell in uniaxial compression, two cases were chosen to evaluate the capabilities and accuracy of the various material models in DYNA. In the first case, a model for foam filled box beams was developed and compared to test data from a four-point bend test. The model was subsequently used to study its effectiveness in energy absorption in an aluminum extrusion, spaceframe, vehicle chassis. The second case examined the response of the AT-400A shipping container and the performance of the overpack material during accident environments selected from 10CFR71 and IAEA regulations.

  5. Modelling cohesive, frictional and viscoplastic materials

    NASA Astrophysics Data System (ADS)

    Alehossein, Habib; Qin, Zongyi

    2016-06-01

    Most materials in mining and civil engineering construction are not only viscoplastic, but also cohesive frictional. Fresh concrete, fly ash and mining slurries are all granular-frictional-visco-plastic fluids, although solid concrete is normally considered as a cohesive frictional material. Presented here is both a formulation of the pipe and disc flow rates as a function of pressure and pressure gradient and the CFD application to fresh concrete flow in L-Box tests.

  6. User-Defined Material Model for Progressive Failure Analysis

    NASA Technical Reports Server (NTRS)

    Knight, Norman F. Jr.; Reeder, James R. (Technical Monitor)

    2006-01-01

    An overview of different types of composite material system architectures and a brief review of progressive failure material modeling methods used for structural analysis including failure initiation and material degradation are presented. Different failure initiation criteria and material degradation models are described that define progressive failure formulations. These progressive failure formulations are implemented in a user-defined material model (or UMAT) for use with the ABAQUS/Standard1 nonlinear finite element analysis tool. The failure initiation criteria include the maximum stress criteria, maximum strain criteria, the Tsai-Wu failure polynomial, and the Hashin criteria. The material degradation model is based on the ply-discounting approach where the local material constitutive coefficients are degraded. Applications and extensions of the progressive failure analysis material model address two-dimensional plate and shell finite elements and three-dimensional solid finite elements. Implementation details and use of the UMAT subroutine are described in the present paper. Parametric studies for composite structures are discussed to illustrate the features of the progressive failure modeling methods that have been implemented.

  7. Biomimetic polyorganosiloxanes: model compounds for new materials.

    PubMed

    Kociok-Köhn, Gabriele; Mahon, Mary F; Molloy, Kieran C; Price, Gareth J; Prior, Timothy J; Smith, Douglas R G

    2014-06-01

    The chemistry of N-organosilylalkyl-substituted heterocyclic bases (thymine, adenine and cytosine) is described, covering the structures of model compounds, the synthesis of substituted oligo-siloxanes and a preliminary report of the synthesis of a poly(organosiloxane) with pendant N-alkyl(heterocycle) functionalities. N-Alkenylthymines CH2=CH(CH2)(n)T (T = thymine, n = 1 (1), 2 (2), 3 (3)) have been prepared and 2 hydrosilylated to form PhMe2Si(CH2)4T (5). Alternatively, 5 was prepared by reaction of PhMe2Si(CH2)4Br (6) with (O,O-SiMe3)2T, a method which has also been used to prepare PhMe2Si(CH2)4A (7) and PhMe2Si(CH2)4C (8) (A = adenine, C = cytosine). Model di- and tri-siloxanes [Br(CH2)4(Me)2Si]2O (10), Me3SiOSi(Me)2(CH2)4Br (11), PhMe2SiOSi(Me)2(CH2)4Br (12) and (Me3SiO)2(Me)Si(CH2)4Br (13) have been prepared by hydrosilylation of H2C[double bond, length as m-dash]C(H)(CH2)4Br with an appropriate hydrosiloxane and used to prepare Me3SiO(Me)2Si(CH2)4T (14), Me3SiO(Me)2Si(CH2)4A (15) (both from 11), and (Me3SiO)2(Me)Si(CH2)4T (16), (Me3SiO)2(Me)Si(CH2)4A (17) (both from 13). 10 reacts with thymine to give a mixture of the pyrimidocyclophane cyclo-T-N,N-[(CH2)4(Me)2Si]2O (19) and [T(CH2)4Si(Me)2]2O (20), while cytosine reacts similarly to form cyclo-C-N,N-[(CH2)4(Me)2Si]2O (21; as an imine) and [C(CH2)4Si(Me)2]2O (22); adenine only generates [A(CH2)4Si(Me)2]2O (18) in an analogous synthesis. Using a related protocol, polymeric {[MeSi(O)(CH2)4Br]2[Me2SiO]98}n (23) has been converted to {[MeSi(O)(CH2)4T]2[Me2SiO]98}n (24) and {[MeSi(O)(CH2)4A]2[Me2SiO]98}n (25). The structures of 4, 5, 8, 19 and 21, along with a 2 : 1 adduct of 5 with Ni(dithiobiuret)2 (9) are reported.

  8. RADIOACTIVE MATERIALS IN BIOSOLIDS: DOSE MODELING

    EPA Science Inventory

    The Interagency Steering Committee on Radiation Standards (ISCORS) has recently completed a study of the occurrence within the United States of radioactive materials in sewage sludge and sewage incineration ash. One component of that effort was an examination of the possible tra...

  9. On predicting and modeling material failure under impact loading

    SciTech Connect

    Lewis, M.W.

    1998-09-01

    A method for predicting and modeling material failure in solids subjected to impact loading is outlined. The method uses classical void growth models of Gurson and Tvergaard in a material point method (MPM). Because of material softening, material stability is lost. At this point, the character of the governing partial differential equations changes, and localization occurs. This localization results in mesh dependence for many problems of interest. For many problems, predicting the occurrence of material failure and its extent is necessary. To enable this modeling, it is proposed that a discontinuity be introduced into the displacement field. By including a dissipation-based force-displacement relationship, the mesh dependence of energy dissipation can be avoided. Additionally, the material point method provides a means of allowing large deformations without mesh distortion or introduction of error through remapping.

  10. A generalized methodology to characterize composite materials for pyrolysis models

    NASA Astrophysics Data System (ADS)

    McKinnon, Mark B.

    The predictive capabilities of computational fire models have improved in recent years such that models have become an integral part of many research efforts. Models improve the understanding of the fire risk of materials and may decrease the number of expensive experiments required to assess the fire hazard of a specific material or designed space. A critical component of a predictive fire model is the pyrolysis sub-model that provides a mathematical representation of the rate of gaseous fuel production from condensed phase fuels given a heat flux incident to the material surface. The modern, comprehensive pyrolysis sub-models that are common today require the definition of many model parameters to accurately represent the physical description of materials that are ubiquitous in the built environment. Coupled with the increase in the number of parameters required to accurately represent the pyrolysis of materials is the increasing prevalence in the built environment of engineered composite materials that have never been measured or modeled. The motivation behind this project is to develop a systematic, generalized methodology to determine the requisite parameters to generate pyrolysis models with predictive capabilities for layered composite materials that are common in industrial and commercial applications. This methodology has been applied to four common composites in this work that exhibit a range of material structures and component materials. The methodology utilizes a multi-scale experimental approach in which each test is designed to isolate and determine a specific subset of the parameters required to define a material in the model. Data collected in simultaneous thermogravimetry and differential scanning calorimetry experiments were analyzed to determine the reaction kinetics, thermodynamic properties, and energetics of decomposition for each component of the composite. Data collected in microscale combustion calorimetry experiments were analyzed to

  11. The sphere-in-contact model of carbon materials.

    PubMed

    Zeinalipour-Yazdi, Constantinos D; Pullman, David P; Catlow, C Richard A

    2016-01-01

    A sphere-in-contact model is presented that is used to build physical models of carbon materials such as graphite, graphene, carbon nanotubes and fullerene. Unlike other molecular models, these models have correct scale and proportions because the carbon atoms are represented by their atomic radius, in contrast to the more commonly used space-fill models, where carbon atoms are represented by their van der Waals radii. Based on a survey taken among 65 undergraduate chemistry students and 28 PhD/postdoctoral students with a background in molecular modeling, we found misconceptions arising from incorrect visualization of the size and location of the electron density located in carbon materials. Based on analysis of the survey and on a conceptual basis we show that the sphere-in-contact model provides an improved molecular representation of the electron density of carbon materials compared to other molecular models commonly used in science textbooks (i.e., wire-frame, ball-and-stick, space-fill). We therefore suggest that its use in chemistry textbooks along with the ball-and-stick model would significantly enhance the visualization of molecular structures according to their electron density. Graphical Abstract A sphere-in-contact model of C60-fullerene. PMID:26791534

  12. Designing and modeling doubly porous polymeric materials

    NASA Astrophysics Data System (ADS)

    Ly, H.-B.; Le Droumaguet, B.; Monchiet, V.; Grande, D.

    2015-07-01

    Doubly porous organic materials based on poly(2-hydroxyethyl methacrylate) are synthetized through the use of two distinct types of porogen templates, namely a macroporogen and a nanoporogen. Two complementary strategies are implemented by using either sodium chloride particles or fused poly(methyl methacrylate) beads as macroporogens, in conjunction with ethanol as a porogenic solvent. The porogen removal respectively allows for the generation of either non-interconnected or interconnected macropores with an average diameter of about 100-200 μm and nanopores with sizes lying within the 100 nm order of magnitude, as evidenced by mercury intrusion porosimetry and scanning electron microscopy. Nitrogen sorption measurements evidence the formation of materials with rather high specific surface areas, i.e. higher than 140 m2.g-1. This paper also addresses the development of numerical tools for computing the permeability of such doubly porous materials. Due to the coexistence of well separated scales between nanopores and macropores, a consecutive double homogenization approach is proposed. A nanoscopic scale and a mesoscopic scale are introduced, and the flow is evaluated by means of the Finite Element Method to determine the macroscopic permeability. At the nanoscopic scale, the flow is described by the Stokes equations with an adherence condition at the solid surface. At the mesoscopic scale, the flow obeys the Stokes equations in the macropores and the Darcy equation in the permeable polymer in order to account for the presence of the nanopores.

  13. Material point method modeling in oil and gas reservoirs

    DOEpatents

    Vanderheyden, William Brian; Zhang, Duan

    2016-06-28

    A computer system and method of simulating the behavior of an oil and gas reservoir including changes in the margins of frangible solids. A system of equations including state equations such as momentum, and conservation laws such as mass conservation and volume fraction continuity, are defined and discretized for at least two phases in a modeled volume, one of which corresponds to frangible material. A material point model technique for numerically solving the system of discretized equations, to derive fluid flow at each of a plurality of mesh nodes in the modeled volume, and the velocity of at each of a plurality of particles representing the frangible material in the modeled volume. A time-splitting technique improves the computational efficiency of the simulation while maintaining accuracy on the deformation scale. The method can be applied to derive accurate upscaled model equations for larger volume scale simulations.

  14. Mathematical and Numerical Analyses of Peridynamics for Multiscale Materials Modeling

    SciTech Connect

    Du, Qiang

    2014-11-12

    The rational design of materials, the development of accurate and efficient material simulation algorithms, and the determination of the response of materials to environments and loads occurring in practice all require an understanding of mechanics at disparate spatial and temporal scales. The project addresses mathematical and numerical analyses for material problems for which relevant scales range from those usually treated by molecular dynamics all the way up to those most often treated by classical elasticity. The prevalent approach towards developing a multiscale material model couples two or more well known models, e.g., molecular dynamics and classical elasticity, each of which is useful at a different scale, creating a multiscale multi-model. However, the challenges behind such a coupling are formidable and largely arise because the atomistic and continuum models employ nonlocal and local models of force, respectively. The project focuses on a multiscale analysis of the peridynamics materials model. Peridynamics can be used as a transition between molecular dynamics and classical elasticity so that the difficulties encountered when directly coupling those two models are mitigated. In addition, in some situations, peridynamics can be used all by itself as a material model that accurately and efficiently captures the behavior of materials over a wide range of spatial and temporal scales. Peridynamics is well suited to these purposes because it employs a nonlocal model of force, analogous to that of molecular dynamics; furthermore, at sufficiently large length scales and assuming smooth deformation, peridynamics can be approximated by classical elasticity. The project will extend the emerging mathematical and numerical analysis of peridynamics. One goal is to develop a peridynamics-enabled multiscale multi-model that potentially provides a new and more extensive mathematical basis for coupling classical elasticity and molecular dynamics, thus enabling next

  15. Material Characterization and Modeling for Industrial Sheet Forming Simulations

    NASA Astrophysics Data System (ADS)

    Mattiasson, Kjell; Sigvant, Mats

    2004-06-01

    In the present paper a project carried out at Volvo Cars Corp. and Chalmers University of Technology, with the purpose of improving material characterization and modeling for sheet forming simulation, is described. One of the primary targets has been to identify a material testing procedure, which is capable of providing effective stress-strain data at considerably larger strains than what can be achieved in a standard uniaxial tensile test. Another objective has been to advance from the common Hill '48 material model to a more flexible one, and, furthermore, to identify suitable test procedures for determining the parameters of such a model. A third objective has been to find practical examples, in which the importance of a careful material modeling can be clearly demonstrated.

  16. A Model Framework for Science and Other Course Materials Construction.

    ERIC Educational Resources Information Center

    Schlenker, Richard M.

    A model is presented to provide guidance for Coast Guard writers, curriculum developers, course coordinators, and instructors who intend to update, or draft course materials. Detailed instructions are provided for developing instructor's guides and student's guides. (CS)

  17. A computational material model of oxide layer erosion by impact

    SciTech Connect

    Veluswamy, S.; Means, K.H.

    1995-12-01

    Materials are subjected to erosion in a wide number of applications. Failure of materials due to erosion results in potential loss. To avoid such failures, proper analytical model validated by experiments is needed. Many empirical relations are available in the literature for predicting the amount of degradation during erosion. These relations have been obtained by conducting large number of experiments. But many restrictions apply in implementing them. This affects the generality of their use. Arrival of numerous new materials increases the demand for quantitative analytical models that are more generic. This paper is focused on arriving at a computational model that quantifies the effects of erosion on iron/iron-oxide system. A transient dynamic analysis is performed on a two-dimensional axisymmetric finite element model. Failure in oxide layer and the metal substrate are investigated at for different temperatures. The results show three different phases of material loss during erosion.

  18. Strain Rate Dependant Material Model for Orthotropic Metals

    NASA Astrophysics Data System (ADS)

    Vignjevic, Rade

    2016-08-01

    In manufacturing processes anisotropic metals are often exposed to the loading with high strain rates in the range from 102 s-1 to 106 s-1 (e.g. stamping, cold spraying and explosive forming). These types of loading often involve generation and propagation of shock waves within the material. The material behaviour under such a complex loading needs to be accurately modelled, in order to optimise the manufacturing process and achieve appropriate properties of the manufactured component. The presented research is related to development and validation of a thermodynamically consistent physically based constitutive model for metals under high rate loading. The model is capable of modelling damage, failure and formation and propagation of shock waves in anisotropic metals. The model has two main parts: the strength part which defines the material response to shear deformation and an equation of state (EOS) which defines the material response to isotropic volumetric deformation [1]. The constitutive model was implemented into the transient nonlinear finite element code DYNA3D [2] and our in house SPH code. Limited model validation was performed by simulating a number of high velocity material characterisation and validation impact tests. The new damage model was developed in the framework of configurational continuum mechanics and irreversible thermodynamics with internal state variables. The use of the multiplicative decomposition of deformation gradient makes the model applicable to arbitrary plastic and damage deformations. To account for the physical mechanisms of failure, the concept of thermally activated damage initially proposed by Tuller and Bucher [3], Klepaczko [4] was adopted as the basis for the new damage evolution model. This makes the proposed damage/failure model compatible with the Mechanical Threshold Strength (MTS) model Follansbee and Kocks [5], 1988; Chen and Gray [6] which was used to control evolution of flow stress during plastic deformation. In

  19. A bespoke single-band Hubbard model material

    NASA Astrophysics Data System (ADS)

    Griffin, S. M.; Staar, P.; Schulthess, T. C.; Troyer, M.; Spaldin, N. A.

    2016-02-01

    The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the "standard model" of condensed-matter physics. The model has been remarkably successful at addressing a range of correlation phenomena in solids, but it neglects many behaviors that occur in real materials, such as phonons, long-range interactions, and, in its simplest form, multiorbital effects. Here, we use ab initio electronic structure methods to design a material whose Hamiltonian matches as closely as possible that of the single-band Hubbard model. Our motivation is to compare the measured properties of our new material to those predicted by reliable theoretical solutions of the Hubbard model to determine the relevance of the model in the description of real materials. After identifying an appropriate crystal class and several appropriate chemistries, we use density-functional theory and dynamical mean-field theory to screen for the desired electronic band structure and metal-insulator transition. We then explore the most promising candidates for structural stability and suitability for doping, and we propose specific materials for subsequent synthesis. Finally, we identify a regime—that should manifest in our bespoke material—in which the single-band Hubbard model on a triangular lattice exhibits exotic d -wave superconductivity.

  20. Probabilistic constitutive relationships for cyclic material strength models

    NASA Technical Reports Server (NTRS)

    Boyce, L.; Chamis, C. C.

    1988-01-01

    A methodology is developed that provides a probabilistic treatment for the lifetime of structural components of aerospace propulsion systems subjected to fatigue. Material strength degradation models, based on primitive variables, include both a fatigue strength reduction model and a fatigue crack growth model. Probabilistic analysis is based on simulation, and both maximum entropy and maximum penalized likelihood methods are used for the generation of probability density functions. The resulting constitutive relationships are included in several computer programs.

  1. Learning to Apply Models of Materials While Explaining Their Properties

    ERIC Educational Resources Information Center

    Karpin, Tiia; Juuti, Kalle; Lavonen, Jari

    2014-01-01

    Background: Applying structural models is important to chemistry education at the upper secondary level, but it is considered one of the most difficult topics to learn. Purpose: This study analyses to what extent in designed lessons students learned to apply structural models in explaining the properties and behaviours of various materials.…

  2. A Model Framework for Course Materials Construction (Second Edition).

    ERIC Educational Resources Information Center

    Schlenker, Richard M.

    Designed for use by Coast Guard course writers, curriculum developers, course coordinators, and instructors as a decision-support system, this publication presents a model that translates the Intraservices Procedures for Instructional Systems Development curriculum design model into materials usable by classroom teachers and students. Although…

  3. A Model Framework for Course Materials Construction. Third Edition.

    ERIC Educational Resources Information Center

    Schlenker, Richard M.

    A model framework for course materials construction is presented as an aid to Coast Guard course writers and coordinators, curriculum developers, and instructors who must modify a course or draft a new one. The model assumes that the instructor or other designated person has: (1) completed a task analysis which identifies the competencies, skills…

  4. On the Influence of Material Parameters in a Complex Material Model for Powder Compaction

    NASA Astrophysics Data System (ADS)

    Staf, Hjalmar; Lindskog, Per; Andersson, Daniel C.; Larsson, Per-Lennart

    2016-10-01

    Parameters in a complex material model for powder compaction, based on a continuum mechanics approach, are evaluated using real insert geometries. The parameter sensitivity with respect to density and stress after compaction, pertinent to a wide range of geometries, is studied in order to investigate completeness and limitations of the material model. Finite element simulations with varied material parameters are used to build surrogate models for the sensitivity study. The conclusion from this analysis is that a simplification of the material model is relevant, especially for simple insert geometries. Parameters linked to anisotropy and the plastic strain evolution angle have a small impact on the final result.

  5. On the Influence of Material Parameters in a Complex Material Model for Powder Compaction

    NASA Astrophysics Data System (ADS)

    Staf, Hjalmar; Lindskog, Per; Andersson, Daniel C.; Larsson, Per-Lennart

    2016-08-01

    Parameters in a complex material model for powder compaction, based on a continuum mechanics approach, are evaluated using real insert geometries. The parameter sensitivity with respect to density and stress after compaction, pertinent to a wide range of geometries, is studied in order to investigate completeness and limitations of the material model. Finite element simulations with varied material parameters are used to build surrogate models for the sensitivity study. The conclusion from this analysis is that a simplification of the material model is relevant, especially for simple insert geometries. Parameters linked to anisotropy and the plastic strain evolution angle have a small impact on the final result.

  6. Measurement and modeling of terahertz spectral signatures from layered material

    NASA Astrophysics Data System (ADS)

    Kniffin, G. P.; Schecklman, S.,; Chen, J.; Henry, S. C.; Zurk, L. M.; Pejcinovic, B.; Timchenko, A. I.

    2010-04-01

    Many materials such as drugs and explosives have characteristic spectral signatures in the terahertz (THz) band. These unique signatures hold great promise for potential detection utilizing THz radiation. While such spectral features are most easily observed in transmission,real life imaging systems will need to identify materials of interest from reflection measurements,often in non-ideal geometries. In this work we investigate the interference effects introduced by layered materials,whic h are commonly encountered in realistic sensing geometries. A model for reflection from a layer of material is presented,along with reflection measurements of single layers of sample material. Reflection measurements were made to compare the response of two materials; α-lactose monohydrate which has sharp absorption features,and polyethylene which does not. Finally,the model is inverted numerically to extract material parameters from the measured data as well as simulated reflection responses from the explosive C4.

  7. Stochastic Modeling of Radioactive Material Releases

    SciTech Connect

    Andrus, Jason; Pope, Chad

    2015-09-01

    Nonreactor nuclear facilities operated under the approval authority of the U.S. Department of Energy use unmitigated hazard evaluations to determine if potential radiological doses associated with design basis events challenge or exceed dose evaluation guidelines. Unmitigated design basis events that sufficiently challenge dose evaluation guidelines or exceed the guidelines for members of the public or workers, merit selection of safety structures, systems, or components or other controls to prevent or mitigate the hazard. Idaho State University, in collaboration with Idaho National Laboratory, has developed a portable and simple to use software application called SODA (Stochastic Objective Decision-Aide) that stochastically calculates the radiation dose associated with hypothetical radiological material release scenarios. Rather than producing a point estimate of the dose, SODA produces a dose distribution result to allow a deeper understanding of the dose potential. SODA allows users to select the distribution type and parameter values for all of the input variables used to perform the dose calculation. SODA then randomly samples each distribution input variable and calculates the overall resulting dose distribution. In cases where an input variable distribution is unknown, a traditional single point value can be used. SODA was developed using the MATLAB coding framework. The software application has a graphical user input. SODA can be installed on both Windows and Mac computers and does not require MATLAB to function. SODA provides improved risk understanding leading to better informed decision making associated with establishing nuclear facility material-at-risk limits and safety structure, system, or component selection. It is important to note that SODA does not replace or compete with codes such as MACCS or RSAC, rather it is viewed as an easy to use supplemental tool to help improve risk understanding and support better informed decisions. The work was

  8. Crashworthiness analysis using advanced material models in DYNA3D

    SciTech Connect

    Logan, R.W.; Burger, M.J.; McMichael, L.D.; Parkinson, R.D.

    1993-10-22

    As part of an electric vehicle consortium, LLNL and Kaiser Aluminum are conducting experimental and numerical studies on crashworthy aluminum spaceframe designs. They have jointly explored the effect of heat treat on crush behavior and duplicated the experimental behavior with finite-element simulations. The major technical contributions to the state of the art in numerical simulation arise from the development and use of advanced material model descriptions for LLNL`s DYNA3D code. Constitutive model enhancements in both flow and failure have been employed for conventional materials such as low-carbon steels, and also for lighter weight materials such as aluminum and fiber composites being considered for future vehicles. The constitutive model enhancements are developed as extensions from LLNL`s work in anisotropic flow and multiaxial failure modeling. Analysis quality as a function of level of simplification of material behavior and mesh is explored, as well as the penalty in computation cost that must be paid for using more complex models and meshes. The lightweight material modeling technology is being used at the vehicle component level to explore the safety implications of small neighborhood electric vehicles manufactured almost exclusively from these materials.

  9. On the accuracy and fitting of transversely isotropic material models.

    PubMed

    Feng, Yuan; Okamoto, Ruth J; Genin, Guy M; Bayly, Philip V

    2016-08-01

    Fiber reinforced structures are central to the form and function of biological tissues. Hyperelastic, transversely isotropic material models are used widely in the modeling and simulation of such tissues. Many of the most widely used models involve strain energy functions that include one or both pseudo-invariants (I4 or I5) to incorporate energy stored in the fibers. In a previous study we showed that both of these invariants must be included in the strain energy function if the material model is to reduce correctly to the well-known framework of transversely isotropic linear elasticity in the limit of small deformations. Even with such a model, fitting of parameters is a challenge. Here, by evaluating the relative roles of I4 and I5 in the responses to simple loadings, we identify loading scenarios in which previous models accounting for only one of these invariants can be expected to provide accurate estimation of material response, and identify mechanical tests that have special utility for fitting of transversely isotropic constitutive models. Results provide guidance for fitting of transversely isotropic constitutive models and for interpretation of the predictions of these models.

  10. Influence of Material Models Used in Finite Element Modeling on Cutting Forces in Machining

    NASA Astrophysics Data System (ADS)

    Jivishov, Vusal; Rzayev, Elchin

    2016-08-01

    Finite element modeling of machining is significantly influenced by various modeling input parameters such as boundary conditions, mesh size and distribution, as well as properties of workpiece and tool materials. The flow stress model of the workpiece material is the most critical input parameter. However, it is very difficult to obtain experimental values under the same conditions as in machining operations.. This paper analyses the influence of different material models for two steels (AISI 1045 and hardened AISI 52100) in finite element modelling of cutting forces. In this study, the machining process is scaled by a constant ratio of the variable depth of cut h and cutting edge radius rβ. The simulation results are compared with experimental measurements. This comparison illustrates some of the capabilities and limitations of FEM modelling.

  11. The Constitutive Modeling of Thin Films with Randon Material Wrinkles

    NASA Technical Reports Server (NTRS)

    Murphey, Thomas W.; Mikulas, Martin M.

    2001-01-01

    Material wrinkles drastically alter the structural constitutive properties of thin films. Normally linear elastic materials, when wrinkled, become highly nonlinear and initially inelastic. Stiffness' reduced by 99% and negative Poisson's ratios are typically observed. This paper presents an effective continuum constitutive model for the elastic effects of material wrinkles in thin films. The model considers general two-dimensional stress and strain states (simultaneous bi-axial and shear stress/strain) and neglects out of plane bending. The constitutive model is derived from a traditional mechanics analysis of an idealized physical model of random material wrinkles. Model parameters are the directly measurable wrinkle characteristics of amplitude and wavelength. For these reasons, the equations are mechanistic and deterministic. The model is compared with bi-axial tensile test data for wrinkled Kaptong(Registered Trademark) HN and is shown to deterministically predict strain as a function of stress with an average RMS error of 22%. On average, fitting the model to test data yields an RMS error of 1.2%

  12. Chemical vapor deposition modeling for high temperature materials

    NASA Technical Reports Server (NTRS)

    Goekoglu, Sueleyman

    1992-01-01

    The formalism for the accurate modeling of chemical vapor deposition (CVD) processes has matured based on the well established principles of transport phenomena and chemical kinetics in the gas phase and on surfaces. The utility and limitations of such models are discussed in practical applications for high temperature structural materials. Attention is drawn to the complexities and uncertainties in chemical kinetics. Traditional approaches based on only equilibrium thermochemistry and/or transport phenomena are defended as useful tools, within their validity, for engineering purposes. The role of modeling is discussed within the context of establishing the link between CVD process parameters and material microstructures/properties. It is argued that CVD modeling is an essential part of designing CVD equipment and controlling/optimizing CVD processes for the production and/or coating of high performance structural materials.

  13. A physically-based abrasive wear model for composite materials

    SciTech Connect

    Lee, Gun Y.; Dharan, C.K.H.; Ritchie, Robert O.

    2001-05-01

    A simple physically-based model for the abrasive wear of composite materials is presented based on the mechanics and mechanisms associated with sliding wear in soft (ductile) matrix composites containing hard (brittle) reinforcement particles. The model is based on the assumption that any portion of the reinforcement that is removed as wear debris cannot contribute to the wear resistance of the matrix material. The size of this non-contributing portion of the reinforcement is estimated by modeling the three primary wear mechanisms, specifically plowing, interfacial cracking and particle removal. Critical variables describing the role of the reinforcement, such as its relative size and the nature of the matrix/reinforcement interface, are characterized by a single contribution coefficient, C. Predictions are compared with the results of experimental two-body (pin-on drum) abrasive wear tests performed on a model aluminum particulate-reinforced epoxy matrix composite material.

  14. Nonequilibrium multiphase mixture modeling of energetic material response

    SciTech Connect

    Baer, M.R.; Hertel, E.; Bell, R.

    1995-12-31

    To model the shock-induced behavior of porous or damaged energetic materials, a nonequilibrium mixture theory has been developed and incorporated into the shock physics code, CTH. Foundation for this multiphase model is based on a continuum mixture formulation given by Baer and Nunziato. In this nonequilibrium approach, multiple thermodynamic and mechanics fields are resolved including the effects of material relative motion, rate-dependent compaction, drag and heat transfer interphase effects and multiple-step combustion. Benchmark calculations are presented which simulate low-velocity piston impact on a propellant porous bed and experimentally-measured wave features are well replicated with this model. This mixture model introduces micromechanical models for the initiation and growth of reactive multicomponent flow which are key features to describe shock initiation and self-accelerated deflagration-to-detonation combustion behavior. To complement one-dimensional simulation, two dimensional numerical simulations are presented which indicate wave curvature effects due to the loss of wall confinement.

  15. System level permeability modeling of porous hydrogen storage materials.

    SciTech Connect

    Kanouff, Michael P.; Dedrick, Daniel E.; Voskuilen, Tyler

    2010-01-01

    A permeability model for hydrogen transport in a porous material is successfully applied to both laboratory-scale and vehicle-scale sodium alanate hydrogen storage systems. The use of a Knudsen number dependent relationship for permeability of the material in conjunction with a constant area fraction channeling model is shown to accurately predict hydrogen flow through the reactors. Generally applicable model parameters were obtained by numerically fitting experimental measurements from reactors of different sizes and aspect ratios. The degree of channeling was experimentally determined from the measurements and found to be 2.08% of total cross-sectional area. Use of this constant area channeling model and the Knudsen dependent Young & Todd permeability model allows for accurate prediction of the hydrogen uptake performance of full-scale sodium alanate and similar metal hydride systems.

  16. Equivalent-Continuum Modeling of Nano-Structured Materials

    NASA Technical Reports Server (NTRS)

    Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

    2001-01-01

    A method has been developed for modeling structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As an important example with direct application to the development and characterization of single-walled carbon nanotubes, the model has been applied to determine the effective continuum geometry of a graphene sheet. A representative volume element of the equivalent-continuum model has been developed with an effective thickness. This effective thickness has been shown to be similar to, but slightly smaller than, the interatomic spacing of graphite.

  17. A multifluid mix model with material strength effects

    SciTech Connect

    Chang, C. H.; Scannapieco, A. J.

    2012-04-23

    We present a new multifluid mix model. Its features include material strength effects and pressure and temperature nonequilibrium between mixing materials. It is applicable to both interpenetration and demixing of immiscible fluids and diffusion of miscible fluids. The presented model exhibits the appropriate smooth transition in mathematical form as the mixture evolves from multiphase to molecular mixing, extending its applicability to the intermediate stages in which both types of mixing are present. Virtual mass force and momentum exchange have been generalized for heterogeneous multimaterial mixtures. The compression work has been extended so that the resulting species energy equations are consistent with the pressure force and material strength.

  18. Explicit Pore Pressure Material Model in Carbon-Cloth Phenolic

    NASA Technical Reports Server (NTRS)

    Gutierrez-Lemini, Danton; Ehle, Curt

    2003-01-01

    An explicit material model that uses predicted pressure in the pores of a carbon-cloth phenolic (CCP) composite has been developed. This model is intended to be used within a finite-element model to predict phenomena specific to CCP components of solid-fuel-rocket nozzles subjected to high operating temperatures and to mechanical stresses that can be great enough to cause structural failures. Phenomena that can be predicted with the help of this model include failures of specimens in restrained-thermal-growth (RTG) tests, pocketing erosion, and ply lifting

  19. Analytical Model for Thermal Elastoplastic Stresses of Functionally Graded Materials

    SciTech Connect

    Zhai, P. C.; Chen, G.; Liu, L. S.; Fang, C.; Zhang, Q. J.

    2008-02-15

    A modification analytical model is presented for the thermal elastoplastic stresses of functionally graded materials subjected to thermal loading. The presented model follows the analytical scheme presented by Y. L. Shen and S. Suresh [6]. In the present model, the functionally graded materials are considered as multilayered materials. Each layer consists of metal and ceramic with different volume fraction. The ceramic layer and the FGM interlayers are considered as elastic brittle materials. The metal layer is considered as elastic-perfectly plastic ductile materials. Closed-form solutions for different characteristic temperature for thermal loading are presented as a function of the structure geometries and the thermomechanical properties of the materials. A main advance of the present model is that the possibility of the initial and spread of plasticity from the two sides of the ductile layers taken into account. Comparing the analytical results with the results from the finite element analysis, the thermal stresses and deformation from the present model are in good agreement with the numerical ones.

  20. Computer-Aided Process Model For Carbon/Phenolic Materials

    NASA Technical Reports Server (NTRS)

    Letson, Mischell A.; Bunker, Robert C.

    1996-01-01

    Computer program implements thermochemical model of processing of carbon-fiber/phenolic-matrix composite materials into molded parts of various sizes and shapes. Directed toward improving fabrication of rocket-engine-nozzle parts, also used to optimize fabrication of other structural components, and material-property parameters changed to apply to other materials. Reduces costs by reducing amount of laboratory trial and error needed to optimize curing processes and to predict properties of cured parts.

  1. Dynamic brittle material response based on a continuum damage model

    SciTech Connect

    Chen, E.P.

    1994-12-31

    The response of brittle materials to dynamic loads was studied in this investigation based on a continuum damage model. Damage mechanism was selected to be interaction and growth of subscale cracks. Briefly, the cracks are activated by bulk tension and the density of activated cracks are described by a Weibull statistical distribution. The moduli of a cracked solid derived by Budiansky and O`Connell are then used to represent the global material degradation due to subscale cracking. This continuum damage model was originally developed to study rock fragmentation and was modified in the present study to improve on the post-limit structural response. The model was implemented into a transient dynamic explicit finite element code PRONTO 2D and then used for a numerical study involving the sudden stretching of a plate with a centrally located hole. Numerical results characterizing the dynamic responses of the material were presented. The effect of damage on dynamic material behavior was discussed.

  2. Using the split Hopkinson pressure bar to validate material models.

    PubMed

    Church, Philip; Cornish, Rory; Cullis, Ian; Gould, Peter; Lewtas, Ian

    2014-08-28

    This paper gives a discussion of the use of the split-Hopkinson bar with particular reference to the requirements of materials modelling at QinetiQ. This is to deploy validated material models for numerical simulations that are physically based and have as little characterization overhead as possible. In order to have confidence that the models have a wide range of applicability, this means, at most, characterizing the models at low rate and then validating them at high rate. The split Hopkinson pressure bar (SHPB) is ideal for this purpose. It is also a very useful tool for analysing material behaviour under non-shock wave loading. This means understanding the output of the test and developing techniques for reliable comparison of simulations with SHPB data. For materials other than metals comparison with an output stress v strain curve is not sufficient as the assumptions built into the classical analysis are generally violated. The method described in this paper compares the simulations with as much validation data as can be derived from deployed instrumentation including the raw strain gauge data on the input and output bars, which avoids any assumptions about stress equilibrium. One has to take into account Pochhammer-Chree oscillations and their effect on the specimen and recognize that this is itself also a valuable validation test of the material model. PMID:25071238

  3. Using the split Hopkinson pressure bar to validate material models

    PubMed Central

    Church, Philip; Cornish, Rory; Cullis, Ian; Gould, Peter; Lewtas, Ian

    2014-01-01

    This paper gives a discussion of the use of the split-Hopkinson bar with particular reference to the requirements of materials modelling at QinetiQ. This is to deploy validated material models for numerical simulations that are physically based and have as little characterization overhead as possible. In order to have confidence that the models have a wide range of applicability, this means, at most, characterizing the models at low rate and then validating them at high rate. The split Hopkinson pressure bar (SHPB) is ideal for this purpose. It is also a very useful tool for analysing material behaviour under non-shock wave loading. This means understanding the output of the test and developing techniques for reliable comparison of simulations with SHPB data. For materials other than metals comparison with an output stress v strain curve is not sufficient as the assumptions built into the classical analysis are generally violated. The method described in this paper compares the simulations with as much validation data as can be derived from deployed instrumentation including the raw strain gauge data on the input and output bars, which avoids any assumptions about stress equilibrium. One has to take into account Pochhammer–Chree oscillations and their effect on the specimen and recognize that this is itself also a valuable validation test of the material model. PMID:25071238

  4. A continuous fiber distribution material model for human cervical tissue.

    PubMed

    Myers, Kristin M; Hendon, Christine P; Gan, Yu; Yao, Wang; Yoshida, Kyoko; Fernandez, Michael; Vink, Joy; Wapner, Ronald J

    2015-06-25

    The uterine cervix during pregnancy is the vital mechanical barrier which resists compressive and tensile loads generated from a growing fetus. Premature cervical remodeling and softening is hypothesized to result in the shortening of the cervix, which is known to increase a woman׳s risk of preterm birth. To understand the role of cervical material properties in preventing preterm birth, we derive a cervical material model based on previous mechanical, biochemical and histological experiments conducted on nonpregnant and pregnant human hysterectomy cervical tissue samples. In this study we present a three-dimensional fiber composite model that captures the equilibrium material behavior of the tissue in tension and compression. Cervical tissue is modeled as a fibrous composite material, where a single family of preferentially aligned and continuously distributed collagen fibers are embedded in a compressible neo-Hookean ground substance. The total stress in the collagen solid network is calculated by integrating the fiber stresses. The shape of the fiber distribution is described by an ellipsoid where semi-principal axis lengths are fit to optical coherence tomography measurements. The composite material model is fit to averaged mechanical testing data from uni-axial compression and tension experiments, and averaged material parameters are reported for nonpregnant and term pregnant human cervical tissue. The model is then evaluated by investigating the stress and strain state of a uniform thick-walled cylinder under a compressive stress with collagen fibers preferentially aligned in the circumferential direction. This material modeling framework for the equilibrium behavior of human cervical tissue serves as a basis to determine the role of preferentially-aligned cervical collagen fibers in preventing cervical deformation during pregnancy.

  5. Mechanical Properties of Nanostructured Materials Determined Through Molecular Modeling Techniques

    NASA Technical Reports Server (NTRS)

    Clancy, Thomas C.; Gates, Thomas S.

    2005-01-01

    The potential for gains in material properties over conventional materials has motivated an effort to develop novel nanostructured materials for aerospace applications. These novel materials typically consist of a polymer matrix reinforced with particles on the nanometer length scale. In this study, molecular modeling is used to construct fully atomistic models of a carbon nanotube embedded in an epoxy polymer matrix. Functionalization of the nanotube which consists of the introduction of direct chemical bonding between the polymer matrix and the nanotube, hence providing a load transfer mechanism, is systematically varied. The relative effectiveness of functionalization in a nanostructured material may depend on a variety of factors related to the details of the chemical bonding and the polymer structure at the nanotube-polymer interface. The objective of this modeling is to determine what influence the details of functionalization of the carbon nanotube with the polymer matrix has on the resulting mechanical properties. By considering a range of degree of functionalization, the structure-property relationships of these materials is examined and mechanical properties of these models are calculated using standard techniques.

  6. Properties of granular analogue model materials: A community wide survey

    NASA Astrophysics Data System (ADS)

    Klinkmüller, M.; Schreurs, G.; Rosenau, M.; Kemnitz, H.

    2016-08-01

    We report the material properties of 26 granular analogue materials used in 14 analogue modelling laboratories. We determined physical characteristics such as bulk density, grain size distribution, and grain shape, and performed ring shear tests to determine friction angles and cohesion, and uniaxial compression tests to evaluate the compaction behaviour. Mean grain size of the materials varied between c. 100 and 400 μm. Analysis of grain shape factors shows that the four different classes of granular materials (14 quartz sands, 5 dyed quartz sands, 4 heavy mineral sands and 3 size fractions of glass beads) can be broadly divided into two groups consisting of 12 angular and 14 rounded materials. Grain shape has an influence on friction angles, with most angular materials having higher internal friction angles (between c. 35° and 40°) than rounded materials, whereas well-rounded glass beads have the lowest internal friction angles (between c. 25° and 30°). We interpret this as an effect of intergranular sliding versus rolling. Most angular materials have also higher basal friction angles (tested for a specific foil) than more rounded materials, suggesting that angular grains scratch and wear the foil. Most materials have an internal cohesion in the order of 20-100 Pa except for well-rounded glass beads, which show a trend towards a quasi-cohesionless (C < 20 Pa) Coulomb-type material. The uniaxial confined compression tests reveal that rounded grains generally show less compaction than angular grains. We interpret this to be related to the initial packing density after sifting, which is higher for rounded grains than for angular grains. Ring-shear test data show that angular grains undergo a longer strain-hardening phase than more rounded materials. This might explain why analogue models consisting of angular grains accommodate deformation in a more distributed manner prior to strain localisation than models consisting of rounded grains.

  7. A model for designing functionally gradient material joints

    SciTech Connect

    Messler, R.W. Jr.; Jou, M.; Orling, T.T.

    1995-05-01

    An analytical, thin-plate layer model was developed to assist research and development engineers in the design of functionally gradient material (FGM) joints consisting of discrete steps between end elements of dissimilar materials. Such joints have long been produced by diffusion bonding using intermediates or multiple interlayers; welding, brazing or soldering using multiple transition pieces; and glass-to-glass or glass-to-metal bonding using multiple layers to produce matched seals. More recently, FGM joints produced by self-propagating high-temperature synthesis (SHS) are attracting the attention of researchers. The model calculates temperature distributions and associated thermally induced stresses, assuming elastic behavior, for any number of layers of any thickness or composition, accounting for critically important thermophysical properties in each layer as functions of temperature. It is useful for assuring that cured-in fabrication stresses from thermal expansion mismatches will not prevent quality joint production. The model`s utility is demonstrated with general design cases.

  8. New material model for simulating large impacts on rocky bodies

    NASA Astrophysics Data System (ADS)

    Tonge, A.; Barnouin, O.; Ramesh, K.

    2014-07-01

    Large impact craters on an asteroid can provide insights into its internal structure. These craters can expose material from the interior of the body at the impact site [e.g., 1]; additionally, the impact sends stress waves throughout the body, which interrogate the asteroid's interior. Through a complex interplay of processes, such impacts can result in a variety of motions, the consequence of which may appear as lineaments that are exposed over all or portions of the asteroid's surface [e.g., 2,3]. While analytic, scaling, and heuristic arguments can provide some insight into general phenomena on asteroids, interpreting the results of a specific impact event, or series of events, on a specific asteroid geometry generally necessitates the use of computational approaches that can solve for the stress and displacement history resulting from an impact event. These computational approaches require a constitutive model for the material, which relates the deformation history of a small material volume to the average force on the boundary of that material volume. In this work, we present a new material model that is suitable for simulating the failure of rocky materials during impact events. This material model is similar to the model discussed in [4]. The new material model incorporates dynamic sub-scale crack interactions through a micro-mechanics-based damage model, thermodynamic effects through the use of a Mie-Gruneisen equation of state, and granular flow of the fully damaged material. The granular flow model includes dilatation resulting from the mutual interaction of small fragments of material (grains) as they are forced to slide and roll over each other and includes a P-α type porosity model to account for compaction of the granular material in a subsequent impact event. The micro-mechanics-based damage model provides a direct connection between the flaw (crack) distribution in the material and the rate-dependent strength. By connecting the rate

  9. Finite Element Modeling of the Thermographic Inspection for Composite Materials

    NASA Technical Reports Server (NTRS)

    Bucinell, Ronald B.

    1996-01-01

    The performance of composite materials is dependent on the constituent materials selected, material structural geometry, and the fabrication process. Flaws can form in composite materials as a result of the fabrication process, handling in the manufacturing environment, and exposure in the service environment to anomalous activity. Often these flaws show no indication on the surface of the material while having the potential of substantially degrading the integrity of the composite structure. For this reason it is important to have available inspection techniques that can reliably detect sub-surface defects such as inter-ply disbonds, inter-ply cracks, porosity, and density changes caused by variations in fiber volume content. Many non-destructive evaluation techniques (NDE) are capable of detecting sub-surface flaws in composite materials. These include shearography, video image correlation, ultrasonic, acoustic emissions, and X-ray. The difficulty with most of these techniques is that they are time consuming and often difficult to apply to full scale structures. An NDE technique that appears to have the capability to quickly and easily detect flaws in composite structure is thermography. This technique uses heat to detect flaws. Heat is applied to the surface of a structure with the use of a heat lamp or heat gun. A thermographic camera is then pointed at the surface and records the surface temperature as the composite structure cools. Flaws in the material will cause the thermal-mechanical material response to change. Thus, the surface over an area where a flaw is present will cool differently than regions where flaws do not exist. This paper discusses the effort made to thermo-mechanically model the thermography process. First the material properties and physical parameters used in the model will be explained. This will be followed by a detailed discussion of the finite element model used. Finally, the result of the model will be summarized along with

  10. Enhanced micropolar model for wave propagation in granular materials

    NASA Astrophysics Data System (ADS)

    Merkel, Aurélien; Luding, Stefan

    2016-04-01

    In the description of material elastic behavior, the classical theory of elasticity consists of a macroscopic material description. The material is not described at the micro-level by considering the displacement of the different particles in interaction, but is described as a continuum by considering macroscopic quantities as stress and strain. The classical elasticity theory can be viewed as first gradient of the displacement field approximation of the solid state theory and is valid in the long wavelength limit. Granular media, due to their micro-inhomogeneous character, are not well described by the standard continuum theory of elasticity. By contrast to classical continua where the sizes of the vibrating particles are assumed to be negligible compared to the distance between the particles, the sizes of the particles in a granular assembly are comparable to the distance between neighbors. In addition, considering the sliding, torsion and rolling resistances at the level of the contacts between the particles, a consistent description of the elasticity of a granular medium needs to take into account the rotational degrees of freedom of each individual particle. The elastic behavior of crystalline structures of monodisperse beads can be efficiently described by a discrete model, where the displacement and rotation of each individual bead are taken into account. Nevertheless, the discrete model can be solved analytically only for well-know regular crystalline structure, the case of a random assembly of beads is too complex for large systems. A continuum formulation is more suitable for random assemblies of beads different from the ideal crystalline case. The generalization of the classical elasticity theory accounting for the rotational degrees of freedom of point bodies is known as the Cosserat or micropolar theory. In this work, the vibration properties of a face-centered cubic structure of monodisperse granular crystal are predicted using a discrete model as

  11. Challenges in Materials Transformation Modeling for Polyolefins Industry

    NASA Astrophysics Data System (ADS)

    Lai, Shih-Yaw; Swogger, Kurt W.

    2004-06-01

    Unlike most published polymer processing and/or forming research, the transformation of polyolefins to fabricated articles often involves non-confined flow or so-called free surface flow (e.g. fiber spinning, blown films, and cast films) in which elongational flow takes place during a fabrication process. Obviously, the characterization and validation of extensional rheological parameters and their use to develop rheological constitutive models are the focus of polyolefins materials transformation research. Unfortunately, there are challenges that remain with limited validation for non-linear, non-isothermal constitutive models for polyolefins. Further complexity arises in the transformation of polyolefins in the elongational flow system as it involves stress-induced crystallization process. The complicated nature of elongational, non-linear rheology and non-isothermal crystallization kinetics make the development of numerical methods very challenging for the polyolefins materials forming modeling. From the product based company standpoint, the challenges of materials transformation research go beyond elongational rheology, crystallization kinetics and its numerical modeling. In order to make models useful for the polyolefin industry, it is critical to develop links between molecular parameters to both equipment and materials forming parameters. The recent advances in the constrained geometry catalysis and materials sciences understanding (INSITE technology and molecular design capability) has made industrial polyolefinic materials forming modeling more viable due to the fact that the molecular structure of the polymer can be well predicted and controlled during the polymerization. In this paper, we will discuss inter-relationship (models) among molecular parameters such as polymer molecular weight (Mw), molecular weight distribution (MWD), long chain branching (LCB), short chain branching (SCB or comonomer types and distribution) and their affects on shear and

  12. Modeling thermal/chemical/mechanical response of energetic materials

    SciTech Connect

    Baer, M.R.; Hobbs, M.L.; Gross, R.J.

    1995-07-01

    An overview of modeling at Sandia National Laboratories is presented which describes coupled thermal, chemical and mechanical response of energetic materials. This modeling addresses cookoff scenarios for safety assessment studies in systems containing energetic materials. Foundation work is discussed which establishes a method for incorporating chemistry and mechanics into multidimensional analysis. Finite element analysis offers the capabilities to simultaneously resolve reactive heat transfer and structural mechanics in complex geometries. Nonlinear conduction heat transfer, with multiple step finite-rate chemistry, is resolved using a thermal finite element code. Rate equations are solved element-by-element using a modified matrix-free stiff solver This finite element software was developed for the simulation of systems requiring large numbers of finite elements. An iterative implicit scheme, based on the conjugate gradient method, is used and a hemi-cube algorithm is employed for the determination of view factors in surface-to-surface radiation transfer The critical link between the reactive heat transfer and mechanics is the introduction of an appropriate constitutive material model providing a stress-strain relationship for quasi-static mechanics analysis. This model is formally derived from bubble nucleation theory, and parameter variations of critical model parameters indicate that a small degree of decomposition leads to significant mechanical response. Coupled thermal/chemical/mechanical analysis is presented which simulates experiments designed to probe cookoff thermal-mechanical response of energetic materials.

  13. Pore-scale Modelling of Capillarity in Swelling Granular Materials

    NASA Astrophysics Data System (ADS)

    Hassanizadeh, S. M.; Sweijen, T.; Nikooee, E.; Chareyre, B.

    2015-12-01

    Capillarity in granular porous media is a common and important phenomenon in earth materials and industrial products, and therefore has been studied extensively. To model capillarity in granular porous media, one needs to go beyond current models which simulate either two-phase flow in porous media or mechanical behaviour in granular media. Current pore-scale models for two-phase flow such as pore-network models are tailored for rigid pore-skeletons, even though in many applications, namely hydro-mechanical coupling in soils, printing, and hygienic products, the porous structure does change during two-phase flow. On the other hand, models such as Discrete Element Method (DEM), which simulate the deformable porous media, have mostly been employed for dry or saturated granular media. Here, the effects of porosity change and swelling on the retention properties was studied, for swelling granular materials. A pore-unit model that was capable to construct the capillary pressure - saturation curve was coupled to DEM. Such that the capillary pressure - saturation curve could be constructed for varying porosities and amounts of absorbed water. The study material was super absorbent polymer particles, which are capable to absorb water 10's to 200 times their initial weight. We have simulated quasi-static primary imbibition for different porosities and amounts of absorbed water. The results reveal a 3 dimensional surface between capillary pressure, saturation, and porosity, which can be normalized by means of the entry pressure and the effective water saturation to a unique curve.

  14. Learning to apply models of materials while explaining their properties

    NASA Astrophysics Data System (ADS)

    Karpin, Tiia; Juuti, Kalle; Lavonen, Jari

    2014-09-01

    Background:Applying structural models is important to chemistry education at the upper secondary level, but it is considered one of the most difficult topics to learn. Purpose:This study analyses to what extent in designed lessons students learned to apply structural models in explaining the properties and behaviours of various materials. Sample:An experimental group is 27 Finnish upper secondary school students and control group included 18 students from the same school. Design and methods:In quasi-experimental setting, students were guided through predict, observe, explain activities in four practical work situations. It was intended that the structural models would encourage students to learn how to identify and apply appropriate models when predicting and explaining situations. The lessons, organised over a one-week period, began with a teacher's demonstration and continued with student experiments in which they described the properties and behaviours of six household products representing three different materials. Results:Most students in the experimental group learned to apply the models correctly, as demonstrated by post-test scores that were significantly higher than pre-test scores. The control group showed no significant difference between pre- and post-test scores. Conclusions:The findings indicate that the intervention where students engage in predict, observe, explain activities while several materials and models are confronted at the same time, had a positive effect on learning outcomes.

  15. Towards a predictive thermal explosion model for energetic materials

    NASA Astrophysics Data System (ADS)

    Yoh, Jack J.; McClelland, Matthew A.; Maienschein, Jon L.; Wardell, Jeffrey F.

    2005-01-01

    We present an overview of models and computational strategies for simulating the thermal response of high explosives using a multi-physics hydrodynamics code, ALE3D. Recent improvements to the code have aided our computational capability in modeling the behavior of energetic materials systems exposed to strong thermal environments such as fires. We apply these models and computational techniques to a thermal explosion experiment involving the slow heating of a confined explosive. The model includes the transition from slow heating to rapid deflagration in which the time scale decreases from days to hundreds of microseconds. Thermal, mechanical, and chemical effects are modeled during all phases of this process. The heating stage involves thermal expansion and decomposition according to an Arrhenius kinetics model while a pressure-dependent burn model is employed during the explosive phase. We describe and demonstrate the numerical strategies employed to make the transition from slow to fast dynamics. In addition, we investigate the sensitivity of wall expansion rates to numerical strategies and parameters. Results from a one-dimensional model show that violence is influenced by the presence of a gap between the explosive and container. In addition, a comparison is made between 2D model and measured results for the explosion temperature and tube wall expansion profiles.

  16. Modeling Permanent Deformations of Superelastic and Shape Memory Materials.

    PubMed

    Urbano, Marco Fabrizio; Auricchio, Ferdinando

    2015-06-11

    In this paper we propose a modification of the polycrystalline shape memory alloy constitutive model originally proposed by Souza. By introducing a transformation strain energy with two different hardening coefficients, we are able to take into account the effect of the martensitic transformation of unfavorably oriented grains occurring after the main plateau. By choosing a proper second hardening coefficient, it is possible to reproduce the correct stress strain behavior of the material after the plateau without the need of introducing a much smaller Young modulus for martensite. The proposed modification is introduced in the model comprising permanent deformation effects. Model results for uniaxial stress tests are compared to experimental results showing good agreement.

  17. Expert model process control of composite materials in a press

    NASA Astrophysics Data System (ADS)

    Saliba, Tony E.; Quinter, Suzanne R.; Abrams, Frances L.

    An expert model for the control of the press processing of thermoset composite materials has been developed. The knowledge base written using the PC PLUS expert system shell was interfaced with models written in FORTRAN. The expert model, which is running on a single computer with a single processor, takes advantage of the symbol-crunching capability of LISP and the number crunching capability of FORTRAN. The Expert Model control system is a qualitative-quantitative process automation (QQPA) system since it includes both quantitative model-based and qualitative rule-based expert system operations. Various physical and mechanical properties were measured from panels processed using the two cycles. Using QQPA, processing time has been reduced significantly without altering product quality.

  18. DEM modeling of flexible structures against granular material avalanches

    NASA Astrophysics Data System (ADS)

    Lambert, Stéphane; Albaba, Adel; Nicot, François; Chareyre, Bruno

    2016-04-01

    This article presents the numerical modeling of flexible structures intended to contain avalanches of granular and coarse material (e.g. rock slide, a debris slide). The numerical model is based on a discrete element method (YADE-Dem). The DEM modeling of both the flowing granular material and the flexible structure are detailed before presenting some results. The flowing material consists of a dry polydisperse granular material accounting for the non-sphericity of real materials. The flexible structure consists in a metallic net hanged on main cables, connected to the ground via anchors, on both sides of the channel, including dissipators. All these components were modeled as flexible beams or wires, with mechanical parameters defined from literature data. The simulation results are presented with the aim of investigating the variability of the structure response depending on different parameters related to the structure (inclination of the fence, with/without brakes, mesh size opening), but also to the channel (inclination). Results are then compared with existing recommendations in similar fields.

  19. An in silico skin absorption model for fragrance materials.

    PubMed

    Shen, Jie; Kromidas, Lambros; Schultz, Terry; Bhatia, Sneha

    2014-12-01

    Fragrance materials are widely used in cosmetics and other consumer products. The Research Institute for Fragrance Materials (RIFM) evaluates the safety of these ingredients and skin absorption is an important parameter in refining systemic exposure. Currently, RIFM's safety assessment process assumes 100% skin absorption when experimental data are lacking. This 100% absorption default is not supportable and alternate default values were proposed. This study aims to develop and validate a practical skin absorption model (SAM) specific for fragrance material. It estimates skin absorption based on the methodology proposed by Kroes et al. SAM uses three default absorption values based on the maximum flux (J(max)) - namely, 10%, 40%, and 80%. J(max) may be calculated by using QSAR models that determine octanol/water partition coefficient (K(ow)), water solubility (S) and permeability coefficient (K(p)). Each of these QSAR models was refined and a semi-quantitative mechanistic model workflow is presented. SAM was validated with a large fragrance-focused data set containing 131 materials. All resulted in predicted values fitting the three-tiered absorption scenario based on Jmax ranges. This conservative SAM may be applied when fragrance material lack skin absorption data.

  20. Hysteresis Modeling in Magnetostrictive Materials Via Preisach Operators

    NASA Technical Reports Server (NTRS)

    Smith, R. C.

    1997-01-01

    A phenomenological characterization of hysteresis in magnetostrictive materials is presented. Such hysteresis is due to both the driving magnetic fields and stress relations within the material and is significant throughout, most of the drive range of magnetostrictive transducers. An accurate characterization of the hysteresis and material nonlinearities is necessary, to fully utilize the actuator/sensor capabilities of the magnetostrictive materials. Such a characterization is made here in the context of generalized Preisach operators. This yields a framework amenable to proving the well-posedness of structural models that incorporate the magnetostrictive transducers. It also provides a natural setting in which to develop practical approximation techniques. An example illustrating this framework in the context of a Timoshenko beam model is presented.

  1. Properties of granular analogue model materials: A community wide survey

    NASA Astrophysics Data System (ADS)

    Klinkmüller, Matthias; Schreurs, Guido; Rosenau, Matthias; Kemnitz, Helga

    2016-04-01

    We report the material properties of 26 granular analogue materials used in 14 analogue modelling laboratories. We determined physical characteristics such as bulk density, grain size distribution, and grain shape, and performed ring shear tests to determine friction angles and cohesion, and uniaxial compression tests to evaluate the compaction behaviour. Mean grain size of the materials varied between (c. 100 and 400 micrometer). Analysis of grain shape factors show that the four different classes of granular materials (14 quartz sands, 5 dyed quartz sands, 4 heavy mineral sands and 3 size fractions of glass beads) can be broadly divided into two groups consisting of 12 angular and 14 rounded materials. Grain shape has an influence on friction angles, with most angular materials having higher internal friction angles (between c. 35° and 40°) than rounded materials, whereas well-rounded glass beads have the lowest internal friction angles (between c. 25° and 30°). We interpret this as an effect of intergranular sliding versus rolling . Most angular materials have also higher basal friction angles (tested for a specific foil) than more rounded materials, suggesting that angular grains scratch and wear the foil., Most materials have a cohesion in the order of 10-100 Pa except for well-rounded glass beads, which show a trend towards a quasi-cohesionless (C <10 Pa) Coulomb-type material. The uniaxial confined compression tests reveal that rounded grains generally show less compaction than angular grains. We interpret this to be related to the initial packing density reached during sieving which is higher for rounded grains than for angular grains. Ring-shear test data show that angular grains undergo a longer strain-hardening phase than more rounded materials. This might explain why analogue models consisting of angular grains accommodate deformation in a more distributed manner prior to strain localisation than models consisting of rounded grains. Also, models

  2. Hierarchical Material Models for Fragmentation Modeling in NIF-ALE-AMR

    SciTech Connect

    Fisher, A; Masters, N; Koniges, A; Anderson, R; Gunney, B; Wang, P; Becker, R; Benson, D; Dixit, P

    2007-08-28

    Fragmentation is a fundamental process that naturally spans micro to macroscopic scales. Recent advances in algorithms, computer simulations, and hardware enable us to connect the continuum to microstructural regimes in a real simulation through a heterogeneous multiscale mathematical model. We apply this model to the problem of predicting how targets in the NIF chamber dismantle, so that optics and diagnostics can be protected from damage. The mechanics of the initial material fracture depend on the microscopic grain structure. In order to effectively simulate the fragmentation, this process must be modeled at the subgrain level with computationally expensive crystal plasticity models. However, there are not enough computational resources to model the entire NIF target at this microscopic scale. In order to accomplish these calculations, a hierarchical material model (HMM) is being developed. The HMM will allow fine-scale modeling of the initial fragmentation using computationally expensive crystal plasticity, while the elements at the mesoscale can use polycrystal models, and the macroscopic elements use analytical flow stress models. The HMM framework is built upon an adaptive mesh refinement (AMR) capability. We present progress in implementing the HMM in the NIF-ALE-AMR code. Additionally, we present test simulations relevant to NIF targets.

  3. Hierarchical Material Models for Fragmentation Modeling in NIF-ALE-AMR

    SciTech Connect

    Fisher, A C; Masters, N D; Dixit, P; Benson, D J; Koniges, A E; Anderson, R W; Gunney, B N; Wang, P; Becker, R

    2008-01-10

    Fragmentation is a fundamental process that naturally spans micro to macroscopic scales. Recent advances in algorithms, computer simulations, and hardware enable us to connect the continuum to microstructural regimes in a real simulation through a heterogeneous multiscale mathematical model. We apply this model to the problem of predicting how targets in the NIF chamber dismantle, so that optics and diagnostics can be protected from damage. The mechanics of the initial material fracture depend on the microscopic grain structure. In order to effectively simulate the fragmentation, this process must be modeled at the subgrain level with computationally expensive crystal plasticity models. However, there are not enough computational resources to model the entire NIF target at this microscopic scale. In order to accomplish these calculations, a hierarchical material model (HMM) is being developed. The HMM will allow fine-scale modeling of the initial fragmentation using computationally expensive crystal plasticity, while the elements at the mesoscale can use polycrystal models, and the macroscopic elements use analytical flow stress models. The HMM framework is built upon an adaptive mesh refinement (AMR) capability. We present progress in implementing the HMM in the NIF-ALE-AMR code. Additionally, we present test simulations relevant to NIF targets.

  4. Physics and Process Modeling (PPM) and Other Propulsion R and T. Volume 1; Materials Processing, Characterization, and Modeling; Lifting Models

    NASA Technical Reports Server (NTRS)

    1997-01-01

    This CP contains the extended abstracts and presentation figures of 36 papers presented at the PPM and Other Propulsion R&T Conference. The focus of the research described in these presentations is on materials and structures technologies that are parts of the various projects within the NASA Aeronautics Propulsion Systems Research and Technology Base Program. These projects include Physics and Process Modeling; Smart, Green Engine; Fast, Quiet Engine; High Temperature Engine Materials Program; and Hybrid Hyperspeed Propulsion. Also presented were research results from the Rotorcraft Systems Program and work supported by the NASA Lewis Director's Discretionary Fund. Authors from NASA Lewis Research Center, industry, and universities conducted research in the following areas: material processing, material characterization, modeling, life, applied life models, design techniques, vibration control, mechanical components, and tribology. Key issues, research accomplishments, and future directions are summarized in this publication.

  5. An Ion Diffusion Model in Semi-Permeable Clay Materials

    SciTech Connect

    Liu, Chongxuan

    2007-08-01

    Ion diffusion in semi-impermeable clay materials dynamically interacts with electrostatic fields (or diffuse double layers) associated with clay particles. Current theory of ion transport in porous media containing fixed charges on solid materials, however, cannot explicitly account for the dynamic interactions. Here we proposed a model by coupling electrodynamics and nonequilibrium thermodynamics to describe ion diffusion in the clay materials. The developed model was validated by comparing the calculated and measured apparent ion diffusion coefficients in clay materials as a function of ionic strength, which affects the overlap extent of the electrostatic double layers associated with adjacent clay particles. The model shows that ion diffusion in clay materials is a complex function of factors including surface charge density, tortuosity, porosity, chemico-osmotic coefficient, and ion self-diffusivity. At transitional states, ion diffusive fluxes are dynamically related to the electrostatic fields, which shrink or expand as ion diffusion. At steady states, the electrostatic fields are time-invariant and ion diffusive fluxes conform to flux and concentration gradient relationships; and apparent diffusivity can be expressed by the ion diffusivity in bulk electrolytes corrected by a tortuosity factor and concentration gradient variations at the interfaces between clay materials and bulk solutions.

  6. Modelling of advanced structural materials for GEN IV reactors

    NASA Astrophysics Data System (ADS)

    Samaras, M.; Hoffelner, W.; Victoria, M.

    2007-09-01

    The choice of suitable materials and the assessment of long-term materials damage are key issues that need to be addressed for the safe and reliable performance of nuclear power plants. Operating conditions such as high temperatures, irradiation and a corrosive environment degrade materials properties, posing the risk of very expensive or even catastrophic plant damage. Materials scientists are faced with the scientific challenge to determine the long-term damage evolution of materials under service exposure in advanced plants. A higher confidence in life-time assessments of these materials requires an understanding of the related physical phenomena on a range of scales from the microscopic level of single defect damage effects all the way up to macroscopic effects. To overcome lengthy and expensive trial-and-error experiments, the multiscale modelling of materials behaviour is a promising tool, bringing new insights into the fundamental understanding of basic mechanisms. This paper presents the multiscale modelling methodology which is taking root internationally to address the issues of advanced structural materials for Gen IV reactors.

  7. Modeling the Reactions of Energetic Materials in the Condensed Phase

    SciTech Connect

    Fried, L E; Manaa, M R; Lewis, J P

    2003-12-03

    High explosive (HE) materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Although the history of HE materials is long, condensed-phase properties are poorly understood. Understanding the condensed-phase properties of HE materials is important for determining stability and performance. Information regarding HE material properties (for example, the physical, chemical, and mechanical behaviors of the constituents in plastic-bonded explosive, or PBX, formulations) is necessary in efficiently building the next generation of explosives as the quest for more powerful energetic materials (in terms of energy per volume) moves forward. In addition, understanding the reaction mechanisms has important ramifications in disposing of such materials safely and cheaply, as there exist vast stockpiles of HE materials with corresponding contamination of earth and groundwater at these sites, as well as a military testing sites The ability to model chemical reaction processes in condensed phase energetic materials is rapidly progressing. Chemical equilibrium modeling is a mature technique with some limitations. Progress in this area continues, but is hampered by a lack of knowledge of condensed phase reaction mechanisms and rates. Atomistic modeling is much more computationally intensive, and is currently limited to very short time scales. Nonetheless, this methodology promises to yield the first reliable insights into the condensed phase processes responsible for high explosive detonation. Further work is necessary to extend the timescales involved in atomistic simulations. Recent work in implementing thermostat methods appropriate to shocks may promise to overcome some of these difficulties. Most current work on energetic material reactivity assumes that electronically adiabatic processes dominate. The role of excited states is becoming clearer, however. These states are not accessible in perfect

  8. Numerical model for thermal parameters in optical materials

    NASA Astrophysics Data System (ADS)

    Sato, Yoichi; Taira, Takunori

    2016-04-01

    Thermal parameters of optical materials, such as thermal conductivity, thermal expansion, temperature coefficient of refractive index play a decisive role for the thermal design inside laser cavities. Therefore, numerical value of them with temperature dependence is quite important in order to develop the high intense laser oscillator in which optical materials generate excessive heat across mode volumes both of lasing output and optical pumping. We already proposed a novel model of thermal conductivity in various optical materials. Thermal conductivity is a product of isovolumic specific heat and thermal diffusivity, and independent modeling of these two figures should be required from the viewpoint of a clarification of physical meaning. Our numerical model for thermal conductivity requires one material parameter for specific heat and two parameters for thermal diffusivity in the calculation of each optical material. In this work we report thermal conductivities of various optical materials as Y3Al5O12 (YAG), YVO4 (YVO), GdVO4 (GVO), stoichiometric and congruent LiTaO3, synthetic quartz, YAG ceramics and Y2O3 ceramics. The dependence on Nd3+-doping in laser gain media in YAG, YVO and GVO is also studied. This dependence can be described by only additional three parameters. Temperature dependence of thermal expansion and temperature coefficient of refractive index for YAG, YVO, and GVO: these are also included in this work for convenience. We think our numerical model is quite useful for not only thermal analysis in laser cavities or optical waveguides but also the evaluation of physical properties in various transparent materials.

  9. Cataloging, Processing, Administering AV Materials. A Model for Wisconsin Schools.

    ERIC Educational Resources Information Center

    Little, Robert D., Ed.

    The objective of this cataloging manual is to recommend specific methods for cataloging audiovisual materials for use in individual school media centers. The following types of audiovisual aids are included: educational games, filmstrips, flat graphics, kits, models, motion pictures, realia, records, slides, sound filmstrips, tapes,…

  10. Test model designs for advanced refractory ceramic materials

    NASA Technical Reports Server (NTRS)

    Tran, Huy Kim

    1993-01-01

    The next generation of space vehicles will be subjected to severe aerothermal loads and will require an improved thermal protection system (TPS) and other advanced vehicle components. In order to ensure the satisfactory performance system (TPS) and other advanced vehicle materials and components, testing is to be performed in environments similar to space flight. The design and fabrication of the test models should be fairly simple but still accomplish test objectives. In the Advanced Refractory Ceramic Materials test series, the models and model holders will need to withstand the required heat fluxes of 340 to 817 W/sq cm or surface temperatures in the range of 2700 K to 3000 K. The model holders should provide one dimensional (1-D) heat transfer to the samples and the appropriate flow field without compromising the primary test objectives. The optical properties such as the effective emissivity, catalytic efficiency coefficients, thermal properties, and mass loss measurements are also taken into consideration in the design process. Therefore, it is the intent of this paper to demonstrate the design schemes for different models and model holders that would accommodate these test requirements and ensure the safe operation in a typical arc jet facility.

  11. High-Fidelity Micromechanics Model Enhanced for Multiphase Particulate Materials

    NASA Technical Reports Server (NTRS)

    Pindera, Marek-Jerzy; Arnold, Steven M.

    2003-01-01

    This 3-year effort involves the development of a comprehensive micromechanics model and a related computer code, capable of accurately estimating both the average response and the local stress and strain fields in the individual phases, assuming both elastic and inelastic behavior. During the first year (fiscal year 2001) of the investigation, a version of the model called the High-Fidelity Generalized Method of Cells (HFGMC) was successfully completed for the thermo-inelastic response of continuously reinforced multiphased materials with arbitrary periodic microstructures (refs. 1 and 2). The model s excellent predictive capability for both the macroscopic response and the microlevel stress and strain fields was demonstrated through comparison with exact analytical and finite element solutions. This year, HFGMC was further extended in two technologically significant ways. The first enhancement entailed the incorporation of fiber/matrix debonding capability into the two-dimensional version of HFGMC for modeling the response of unidirectionally reinforced composites such as titanium matrix composites, which exhibit poor fiber/matrix bond. Comparison with experimental data validated the model s predictive capability. The second enhancement entailed further generalization of HFGMC to three dimensions to enable modeling the response of particulate-reinforced (discontinuous) composites in the elastic material behavior domain. Next year, the three-dimensional version will be generalized to encompass inelastic effects due to plasticity, viscoplasticity, and damage, as well as coupled electromagnetothermomechanical (including piezoelectric) effects.

  12. Validation studies of a computational model for molten material freezing

    SciTech Connect

    Sawada, Tetsuo; Ninokata, Hisashi; Shimizu, Akinao

    1996-02-01

    Validation studies are described of a computational model for the freezing of molten core materials under core disruptive accident conditions of fast breeder reactors. A series of out-of-pile experiments named SIMBATH, performed at Forschungszentrum Karlsruhe in Germany, has already been analyzed with the SIMMER-II code. In the current study, TRAN simulation tests in the SIMBATH facility are analyzed by SIMMER-II for its modeling validation of molten material freezing. The original TRAN experiments were performed at Sandia National laboratories to examine the freezing behavior of molten UO{sub 2} injected into an annular channels. In the TAN simulation experiments of the SIMBATH series, similar freezing phenomena are investigated for molten thermite, a mixture of Al{sub 2}O{sub 3} and iron, instead of UO{sub 2}. Two typical TRAN simulation tests are analyzed that aim at clarification of the applicability of the code to the freezing process during the experiments. The distribution of molten materials that are deposited in the test section according to the experimental measurements and in calculations by SIMMER-II is compared. These studies confirm that the conduction-limited freezing model combined with the rudimentary bulk freezing (particle-jamming) model of SIMMER-II is compared. These studies confirm that the conduction-limited freezing model combined with the rudimentary bulk freezing (particle-jamming) model of SIMMER-II could be used to reproduce the TRAN simulation experiments satisfactorily. This finding encourages the extrapolation of the results of previous validation research for SIMMER-II based on other SIMBATH tests to reactor case analyses. The calculation by SIMMER-II suggest that further improvements of the model, such as freezing on a convex surface of pin cladding and the scraping of crusts, make possible more accurate simulation of freezing phenomena.

  13. Modeling of Material Removal by Solid State Heat Capacity Lasers

    SciTech Connect

    Boley, C D; Rubenchik, A M

    2002-04-17

    Pulsed lasers offer the capability of rapid material removal. Here we present simulations of steel coupon tests by two solid state heat capacity lasers built at LLNL. Operating at 1.05 pm, these deliver pulse energies of about 80 J at 10 Hz, and about 500 J at 20 Hz. Each is flashlamp-pumped. The first laser was tested at LLNL, while the second laser has been delivered to HELSTF, White Sands Missile Range. Liquid ejection appears to be an important removal mechanism. We have modeled these experiments via a time-dependent code called THALES, which describes heat transport, melting, vaporization, and the hydrodynamics of liquid, vapor, and air. It was previously used, in a less advanced form, to model drilling by copper vapor lasers [1] . It was also used to model vaporization in beam dumps for a high-power laser [2]. The basic model is in 1D, while the liquid hydrodynamics is handled in 2D.

  14. A two-scale damage model with material length

    NASA Astrophysics Data System (ADS)

    Dascalu, Cristian

    2009-09-01

    The Note presents the formulation of a class of two-scale damage models involving a micro-structural length. A homogenization method based on asymptotic developments is employed to deduce the macroscopic damage equations. The damage model completely results from energy-based micro-crack propagation laws, without supplementary phenomenological assumptions. We show that the resulting two-scale model has the property of capturing micro-structural lengths. When damage evolves, the micro-structural length is given by the ratio of the surface density of energy dissipated during the micro-crack growth and the macroscopic damage energy release rate per unit volume of the material. The use of fracture criteria based on resistance curves or power laws for sub-critical growth of micro-cracks leads to quasi-brittle and, respectively, time-dependent damage models. To cite this article: C. Dascalu, C. R. Mecanique 337 (2009).

  15. Quantitative property-structural relation modeling on polymeric dielectric materials

    NASA Astrophysics Data System (ADS)

    Wu, Ke

    Nowadays, polymeric materials have attracted more and more attention in dielectric applications. But searching for a material with desired properties is still largely based on trial and error. To facilitate the development of new polymeric materials, heuristic models built using the Quantitative Structure Property Relationships (QSPR) techniques can provide reliable "working solutions". In this thesis, the application of QSPR on polymeric materials is studied from two angles: descriptors and algorithms. A novel set of descriptors, called infinite chain descriptors (ICD), are developed to encode the chemical features of pure polymers. ICD is designed to eliminate the uncertainty of polymer conformations and inconsistency of molecular representation of polymers. Models for the dielectric constant, band gap, dielectric loss tangent and glass transition temperatures of organic polymers are built with high prediction accuracy. Two new algorithms, the physics-enlightened learning method (PELM) and multi-mechanism detection, are designed to deal with two typical challenges in material QSPR. PELM is a meta-algorithm that utilizes the classic physical theory as guidance to construct the candidate learning function. It shows better out-of-domain prediction accuracy compared to the classic machine learning algorithm (support vector machine). Multi-mechanism detection is built based on a cluster-weighted mixing model similar to a Gaussian mixture model. The idea is to separate the data into subsets where each subset can be modeled by a much simpler model. The case study on glass transition temperature shows that this method can provide better overall prediction accuracy even though less data is available for each subset model. In addition, the techniques developed in this work are also applied to polymer nanocomposites (PNC). PNC are new materials with outstanding dielectric properties. As a key factor in determining the dispersion state of nanoparticles in the polymer matrix

  16. Multiscale and Multiphysics Modeling of Additive Manufacturing of Advanced Materials

    NASA Technical Reports Server (NTRS)

    Liou, Frank; Newkirk, Joseph; Fan, Zhiqiang; Sparks, Todd; Chen, Xueyang; Fletcher, Kenneth; Zhang, Jingwei; Zhang, Yunlu; Kumar, Kannan Suresh; Karnati, Sreekar

    2015-01-01

    The objective of this proposed project is to research and develop a prediction tool for advanced additive manufacturing (AAM) processes for advanced materials and develop experimental methods to provide fundamental properties and establish validation data. Aircraft structures and engines demand materials that are stronger, useable at much higher temperatures, provide less acoustic transmission, and enable more aeroelastic tailoring than those currently used. Significant improvements in properties can only be achieved by processing the materials under nonequilibrium conditions, such as AAM processes. AAM processes encompass a class of processes that use a focused heat source to create a melt pool on a substrate. Examples include Electron Beam Freeform Fabrication and Direct Metal Deposition. These types of additive processes enable fabrication of parts directly from CAD drawings. To achieve the desired material properties and geometries of the final structure, assessing the impact of process parameters and predicting optimized conditions with numerical modeling as an effective prediction tool is necessary. The targets for the processing are multiple and at different spatial scales, and the physical phenomena associated occur in multiphysics and multiscale. In this project, the research work has been developed to model AAM processes in a multiscale and multiphysics approach. A macroscale model was developed to investigate the residual stresses and distortion in AAM processes. A sequentially coupled, thermomechanical, finite element model was developed and validated experimentally. The results showed the temperature distribution, residual stress, and deformation within the formed deposits and substrates. A mesoscale model was developed to include heat transfer, phase change with mushy zone, incompressible free surface flow, solute redistribution, and surface tension. Because of excessive computing time needed, a parallel computing approach was also tested. In addition

  17. Life Modeling and Design Analysis for Ceramic Matrix Composite Materials

    NASA Technical Reports Server (NTRS)

    2005-01-01

    The primary research efforts focused on characterizing and modeling static failure, environmental durability, and creep-rupture behavior of two classes of ceramic matrix composites (CMC), silicon carbide fibers in a silicon carbide matrix (SiC/SiC) and carbon fibers in a silicon carbide matrix (C/SiC). An engineering life prediction model (Probabilistic Residual Strength model) has been developed specifically for CMCs. The model uses residual strength as the damage metric for evaluating remaining life and is posed probabilistically in order to account for the stochastic nature of the material s response. In support of the modeling effort, extensive testing of C/SiC in partial pressures of oxygen has been performed. This includes creep testing, tensile testing, half life and residual tensile strength testing. C/SiC is proposed for airframe and propulsion applications in advanced reusable launch vehicles. Figures 1 and 2 illustrate the models predictive capabilities as well as the manner in which experimental tests are being selected in such a manner as to ensure sufficient data is available to aid in model validation.

  18. A Predictive Model of Fragmentation using Adaptive Mesh Refinement and a Hierarchical Material Model

    SciTech Connect

    Koniges, A E; Masters, N D; Fisher, A C; Anderson, R W; Eder, D C; Benson, D; Kaiser, T B; Gunney, B T; Wang, P; Maddox, B R; Hansen, J F; Kalantar, D H; Dixit, P; Jarmakani, H; Meyers, M A

    2009-03-03

    Fragmentation is a fundamental material process that naturally spans spatial scales from microscopic to macroscopic. We developed a mathematical framework using an innovative combination of hierarchical material modeling (HMM) and adaptive mesh refinement (AMR) to connect the continuum to microstructural regimes. This framework has been implemented in a new multi-physics, multi-scale, 3D simulation code, NIF ALE-AMR. New multi-material volume fraction and interface reconstruction algorithms were developed for this new code, which is leading the world effort in hydrodynamic simulations that combine AMR with ALE (Arbitrary Lagrangian-Eulerian) techniques. The interface reconstruction algorithm is also used to produce fragments following material failure. In general, the material strength and failure models have history vector components that must be advected along with other properties of the mesh during remap stage of the ALE hydrodynamics. The fragmentation models are validated against an electromagnetically driven expanding ring experiment and dedicated laser-based fragmentation experiments conducted at the Jupiter Laser Facility. As part of the exit plan, the NIF ALE-AMR code was applied to a number of fragmentation problems of interest to the National Ignition Facility (NIF). One example shows the added benefit of multi-material ALE-AMR that relaxes the requirement that material boundaries must be along mesh boundaries.

  19. Modelling cavitation erosion using fluid–material interaction simulations

    PubMed Central

    Chahine, Georges L.; Hsiao, Chao-Tsung

    2015-01-01

    Material deformation and pitting from cavitation bubble collapse is investigated using fluid and material dynamics and their interaction. In the fluid, a novel hybrid approach, which links a boundary element method and a compressible finite difference method, is used to capture non-spherical bubble dynamics and resulting liquid pressures efficiently and accurately. The bubble dynamics is intimately coupled with a finite-element structure model to enable fluid/structure interaction simulations. Bubble collapse loads the material with high impulsive pressures, which result from shock waves and bubble re-entrant jet direct impact on the material surface. The shock wave loading can be from the re-entrant jet impact on the opposite side of the bubble, the fast primary collapse of the bubble, and/or the collapse of the remaining bubble ring. This produces high stress waves, which propagate inside the material, cause deformation, and eventually failure. A permanent deformation or pit is formed when the local equivalent stresses exceed the material yield stress. The pressure loading depends on bubble dynamics parameters such as the size of the bubble at its maximum volume, the bubble standoff distance from the material wall and the pressure driving the bubble collapse. The effects of standoff and material type on the pressure loading and resulting pit formation are highlighted and the effects of bubble interaction on pressure loading and material deformation are preliminarily discussed. PMID:26442140

  20. Modelling cavitation erosion using fluid-material interaction simulations.

    PubMed

    Chahine, Georges L; Hsiao, Chao-Tsung

    2015-10-01

    Material deformation and pitting from cavitation bubble collapse is investigated using fluid and material dynamics and their interaction. In the fluid, a novel hybrid approach, which links a boundary element method and a compressible finite difference method, is used to capture non-spherical bubble dynamics and resulting liquid pressures efficiently and accurately. The bubble dynamics is intimately coupled with a finite-element structure model to enable fluid/structure interaction simulations. Bubble collapse loads the material with high impulsive pressures, which result from shock waves and bubble re-entrant jet direct impact on the material surface. The shock wave loading can be from the re-entrant jet impact on the opposite side of the bubble, the fast primary collapse of the bubble, and/or the collapse of the remaining bubble ring. This produces high stress waves, which propagate inside the material, cause deformation, and eventually failure. A permanent deformation or pit is formed when the local equivalent stresses exceed the material yield stress. The pressure loading depends on bubble dynamics parameters such as the size of the bubble at its maximum volume, the bubble standoff distance from the material wall and the pressure driving the bubble collapse. The effects of standoff and material type on the pressure loading and resulting pit formation are highlighted and the effects of bubble interaction on pressure loading and material deformation are preliminarily discussed.

  1. Modeling of space environment impact on nanostructured materials. General principles

    NASA Astrophysics Data System (ADS)

    Voronina, Ekaterina; Novikov, Lev

    2016-07-01

    In accordance with the resolution of ISO TC20/SC14 WG4/WG6 joint meeting, Technical Specification (TS) 'Modeling of space environment impact on nanostructured materials. General principles' which describes computer simulation methods of space environment impact on nanostructured materials is being prepared. Nanomaterials surpass traditional materials for space applications in many aspects due to their unique properties associated with nanoscale size of their constituents. This superiority in mechanical, thermal, electrical and optical properties will evidently inspire a wide range of applications in the next generation spacecraft intended for the long-term (~15-20 years) operation in near-Earth orbits and the automatic and manned interplanetary missions. Currently, ISO activity on developing standards concerning different issues of nanomaterials manufacturing and applications is high enough. Most such standards are related to production and characterization of nanostructures, however there is no ISO documents concerning nanomaterials behavior in different environmental conditions, including the space environment. The given TS deals with the peculiarities of the space environment impact on nanostructured materials (i.e. materials with structured objects which size in at least one dimension lies within 1-100 nm). The basic purpose of the document is the general description of the methodology of applying computer simulation methods which relate to different space and time scale to modeling processes occurring in nanostructured materials under the space environment impact. This document will emphasize the necessity of applying multiscale simulation approach and present the recommendations for the choice of the most appropriate methods (or a group of methods) for computer modeling of various processes that can occur in nanostructured materials under the influence of different space environment components. In addition, TS includes the description of possible

  2. Modeling the comminution and flow of granular brittle material

    NASA Astrophysics Data System (ADS)

    Curran, D. R.; Cooper, T.

    2003-09-01

    Penetration weapons or explosive charges in brittle materials (such as ceramics or hard rock) cause fracture and fragmentation near the cavity boundary to produce a bed of fragmented or granulated material. Subsequent large shear deformation and flow of the granulated material occur under confining pressures that range from many GPa to zero. Under these conditions the granulated material exhibits both dilatancy and compaction. In addition, the granules undergo further comminution with a resultant reduction in average granule size, and often with localization into a layer of very fine fragments next to the cavity wall. This paper presents an update of a previously-reported mesomechanical model of these processes that is based on an analogy with atomic dislocation theory[1,2]. That is, the model focuses on a description of the flux of lines of spaces (dislocations) between granules across the boundaries of a relevant volume element (RVE) rather than on the granules themselves, and on the nucleation of new dislocations inside the control volume by comminution of granules. Outward dislocation flux from the RVE causes compaction whereas inward flux causes dilatancy. The model is cast in the form of a multiplane plasticity model in which granule sliding on interfaces is restricted to a finite number of planar surfaces with specified initial orientations. The planes are allowed to rotate during deformation. The model is designed for use in finite element computer codes, and correlations are shown with long rod penetration experiments. A parameter sensitivity study reveals that the penetration behavior is strongly dependent on initial porosity, coefficient of friction between sliding granules, and on details of the granule comminution process.

  3. Force models for particle-dynamics simulations of granular materials

    SciTech Connect

    Walton, O.R.

    1994-12-01

    Engineering-mechanics contact models are utilized to describe the inelastic, frictional interparticle forces acting in dry granular systems. Simple analyses based on one-dimensional chains are utilized to illustrate wave propagation phenomena in dense and dilute discrete particulates. The variation of restitution coefficient with impact velocity is illustrated for a variety of viscous and hysteretic normal force models. The effects of interparticle friction on material strength in discrete-particle simulations are much closer to measured values than are theories that do not allow article rotations.

  4. Compendium of Material Composition Data for Radiation Transport Modeling

    SciTech Connect

    McConn, Ronald J.; Gesh, Christopher J.; Pagh, Richard T.; Rucker, Robert A.; Williams III, Robert

    2011-03-04

    Introduction Meaningful simulations of radiation transport applications require realistic definitions of material composition and densities. When seeking that information for applications in fields such as homeland security, radiation shielding and protection, and criticality safety, researchers usually encounter a variety of materials for which elemental compositions are not readily available or densities are not defined. Publication of the Compendium of Material Composition Data for Radiation Transport Modeling, Revision 0, in 2006 was the first step toward mitigating this problem. Revision 0 of this document listed 121 materials, selected mostly from the combined personal libraries of staff at the Pacific Northwest National Laboratory (PNNL), and thus had a scope that was recognized at the time to be limited. Nevertheless, its creation did provide a well-referenced source of some unique or hard-to-define material data in a format that could be used directly in radiation transport calculations being performed at PNNL. Moreover, having a single common set of material definitions also helped to standardize at least one aspect of the various modeling efforts across the laboratory by providing separate researchers the ability to compare different model results using a common basis of materials. The authors of the 2006 compendium understood that, depending on its use and feedback, the compendium would need to be revised to correct errors or inconsistencies in the data for the original 121 materials, as well as to increase (per users suggestions) the number of materials listed. This 2010 revision of the compendium has accomplished both of those objectives. The most obvious change is the increased number of materials from 121 to 372. The not-so-obvious change is the mechanism used to produce the data listed here. The data listed in the 2006 document were compiled, evaluated, entered, and error-checked by a group of individuals essentially by hand, providing no library

  5. Multi-Material ALE with AMR for Modeling Hot Plasmas and Cold Fragmenting Materials

    NASA Astrophysics Data System (ADS)

    Alice, Koniges; Nathan, Masters; Aaron, Fisher; David, Eder; Wangyi, Liu; Robert, Anderson; David, Benson; Andrea, Bertozzi

    2015-02-01

    We have developed a new 3D multi-physics multi-material code, ALE-AMR, which combines Arbitrary Lagrangian Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR) to connect the continuum to the microstructural regimes. The code is unique in its ability to model hot radiating plasmas and cold fragmenting solids. New numerical techniques were developed for many of the physics packages to work efficiently on a dynamically moving and adapting mesh. We use interface reconstruction based on volume fractions of the material components within mixed zones and reconstruct interfaces as needed. This interface reconstruction model is also used for void coalescence and fragmentation. A flexible strength/failure framework allows for pluggable material models, which may require material history arrays to determine the level of accumulated damage or the evolving yield stress in J2 plasticity models. For some applications laser rays are propagating through a virtual composite mesh consisting of the finest resolution representation of the modeled space. A new 2nd order accurate diffusion solver has been implemented for the thermal conduction and radiation transport packages. One application area is the modeling of laser/target effects including debris/shrapnel generation. Other application areas include warm dense matter, EUV lithography, and material wall interactions for fusion devices.

  6. Recent developments in centrifuge modelling of tectonic processes: equipment, model construction techniques and rheology of model materials

    NASA Astrophysics Data System (ADS)

    Dixon, John M.; Summers, John M.

    The Experimental Tectonics Laboratory at Queen's University is equipped with a large-capacity centrifuge that is capable of subjecting tectonic models measuring 127 × 76 mm in plan and up to 51 mm in depth to accelerations as high as 20,000 g. This high capacity greatly extends the range of potential model materials and permits the use of relatively stiff and/or brittle substances. A number of new techniques of model construction have been devised, that permit internal and surface strain patterns and kinematic evolution to be monitored in detail. One particularly useful technique, which will find application in non-centrifuged experiments as well, allows the preparation of highly uniform anisotropic multilayers composed of alternating layers of Plasticine and silicone putty, with individual layer thicknesses as low as 20 μm and with controllable ratio between thicknesses of the relatively competent and incompetent units. Examples of models constructed using these new techniques are illustrated. One particular type of the commonly used model material, silicone putty, has been subjected to a series of rheological test. The results indicate that at strain rates in the range 10 -6-10 -3s -1 (applicable to the centrifuge experiments) the silicone putty exhibits power-law rheology with n = 7 ± 2. At higher strain rates the material appears to tend towards linear behaviour. Available rheological data and dimensional analysis using standard scaling laws and appropriate model ratios suggest that the microlaminated Plasticine-silicone putty multilayer is a suitable analogue, in centrifuged experiments, for interbedded sequences of indurate limestone and incompetent shale. The excellent degree of dynamic similitude attained is demonstrated by the realistic form of fold and fault structures developed in models constructed of this material.

  7. Numerical Modeling and Simulation of Flame Spread Over Charring Materials

    NASA Astrophysics Data System (ADS)

    McGurn, Matthew T.

    The overall objective of this dissertation is the development of a modeling and simulation approach for upward flame spread. This objective is broken into two primary tasks: development of a porous media charring model for carbon-epoxy composites and an algorithm to couple flow and structural solvers. The charring model incorporates pyrolysis decomposition, heat and mass transport, individual species tracking and volumetric swelling using a novel finite element algorithm. Favorable comparisons to experimental data of the heat release rate (HRR) and time-to-ignition as well as the final products (mass fractions, volume percentages, porosity, etc.) are shown. The charring model and flow solvers are coupled using a newly developed conjugate heat and mass transfer algorithm designed for complex geometries in fire environments. Highlights of the coupling algorithm include: a level set description of complex moving geometry, perfect conservation of energy and mass transfer across the interface, a no-slip and no-penetration ghost-fluid interface description, and a patch level set update system that balances accuracy and computational efficiency by reducing the resolution of the Lagrangian model away from the interface. A systematic study of grid convergence order and comparison to analytical benchmark problems is conducted to show the soundness of the approach. The interface methodology is combined with the carbon-epoxy charring model and is used to study burning composites. Comparison of simulations to experimental data show good agreement of composite material response and flame spread (critical heat flux).

  8. An Overview of Mesoscale Material Modeling with Eulerian Hydrocodes

    NASA Astrophysics Data System (ADS)

    Benson, David

    2013-06-01

    Eulerian hydrocodes were originally developed for simulating strong shocks in solids and fluids, but their ability to handle arbitrarily large deformations and the formation of new free surfaces makes them attractive for simulating the deformation and failure of materials at the mesoscopic scale. A summary of some of the numerical techniques that have been developed to address common issues for this class of problems is presented with the shock compression of powders used as a model problem. Achieving the correct packing density with the correct statistical distribution of particle sizes and shapes is, in itself, a challenging problem. However, since Eulerian codes permit multiple materials within each element, or cell, the material interfaces do not have to follow the mesh lines. The use of digital image processing to map the pixels of micrographs to the Eulerian mesh has proven to be a popular and useful means of creating accurate models of complex microstructures. Micro CT scans have been used to extend this approach to three dimensions for several classes of materials. The interaction between the particles is of considerable interest. During shock compression, individual particles may melt and form jets, and the voids between them collapse. Dynamic interface ordering has become a necessity, and many codes now have a suite of options for handling multi-material mechanics. True contact algorithms are now replacing multi-material approximations in some cases. At the mesoscale, material properties often vary spatially due to sub-scale effects. Using a large number of material species to represent the variations is usually unattractive. Directly specifying the properties point-wise as history variables has not proven successful because the limiters in the transport algorithms quickly smooth out the variations. Circumventing the limiter problem is shown to be relatively simple with the use of a reference configuration and the transport of the initial coordinates

  9. Large scale molecular dynamics modeling of materials fabrication processes

    SciTech Connect

    Belak, J.; Glosli, J.N.; Boercker, D.B.; Stowers, I.F.

    1994-02-01

    An atomistic molecular dynamics model of materials fabrication processes is presented. Several material removal processes are shown to be within the domain of this simulation method. Results are presented for orthogonal cutting of copper and silicon and for crack propagation in silica glass. Both copper and silicon show ductile behavior, but the atomistic mechanisms that allow this behavior are significantly different in the two cases. The copper chip remains crystalline while the silicon chip transforms into an amorphous state. The critical stress for crack propagation in silica glass was found to be in reasonable agreement with experiment and a novel stick-slip phenomenon was observed.

  10. Bayesian methods for characterizing unknown parameters of material models

    DOE PAGES

    Emery, J. M.; Grigoriu, M. D.; Field Jr., R. V.

    2016-02-04

    A Bayesian framework is developed for characterizing the unknown parameters of probabilistic models for material properties. In this framework, the unknown parameters are viewed as random and described by their posterior distributions obtained from prior information and measurements of quantities of interest that are observable and depend on the unknown parameters. The proposed Bayesian method is applied to characterize an unknown spatial correlation of the conductivity field in the definition of a stochastic transport equation and to solve this equation by Monte Carlo simulation and stochastic reduced order models (SROMs). As a result, the Bayesian method is also employed tomore » characterize unknown parameters of material properties for laser welds from measurements of peak forces sustained by these welds.« less

  11. Arctic sea ice modeling with the material-point method.

    SciTech Connect

    Peterson, Kara J.; Bochev, Pavel Blagoveston

    2010-04-01

    Arctic sea ice plays an important role in global climate by reflecting solar radiation and insulating the ocean from the atmosphere. Due to feedback effects, the Arctic sea ice cover is changing rapidly. To accurately model this change, high-resolution calculations must incorporate: (1) annual cycle of growth and melt due to radiative forcing; (2) mechanical deformation due to surface winds, ocean currents and Coriolis forces; and (3) localized effects of leads and ridges. We have demonstrated a new mathematical algorithm for solving the sea ice governing equations using the material-point method with an elastic-decohesive constitutive model. An initial comparison with the LANL CICE code indicates that the ice edge is sharper using Materials-Point Method (MPM), but that many of the overall features are similar.

  12. Computational modelling of cohesive cracks in material structures

    NASA Astrophysics Data System (ADS)

    Vala, J.; Jarošová, P.

    2016-06-01

    Analysis of crack formation, considered as the creation of new surfaces in a material sample due to its microstructure, leads to nontrivial physical, mathematical and computational difficulties even in the rather simple case of quasistatic cohesive zone modelling inside the linear elastic theory. However, quantitative results from such evaluations are required in practice for the development and design of advanced materials, structures and technologies. Although most available software tools apply ad hoc computational predictions, this paper presents the proper formulation of such model problem, including its verification, and sketches the more-scale construction of finite-dimensional approximation of solutions, utilizing the finite element or similar techniques, together with references to original simulations results from engineering practice.

  13. Chemical modeling of boron adsorption by humic materials using the constant capacitance model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The constant capacitance surface complexation model was used to describe B adsorption behavior on reference Aldrich humic acid, humic acids from various soil environments, and dissolved organic matter extracted from sewage effluents. The reactive surface functional groups on the humic materials wer...

  14. Multiscale modeling for materials design: Molecular square catalysts

    NASA Astrophysics Data System (ADS)

    Majumder, Debarshi

    In a wide variety of materials, including a number of heterogeneous catalysts, the properties manifested at the process scale are a consequence of phenomena that occur at different time and length scales. Recent experimental developments allow materials to be designed precisely at the nanometer scale. However, the optimum design of such materials requires capabilities to predict the properties at the process scale based on the phenomena occurring at the relevant scales. The thesis research reported here addresses this need to develop multiscale modeling strategies for the design of new materials. As a model system, a new system of materials called molecular squares was studied in this research. Both serial and parallel multiscale strategies and their components were developed as parts of this work. As a serial component, a parameter estimation tool was developed that uses a hierarchical protocol and consists of two different search elements: a global search method implemented using a genetic algorithm that is capable of exploring large parametric space, and a local search method using gradient search techniques that accurately finds the optimum in a localized space. As an essential component of parallel multiscale modeling, different standard as well as specialized computational fluid dynamics (CFD) techniques were explored and developed in order to identify a technique that is best suited to solve a membrane reactor model employing layered films of molecular squares as the heterogeneous catalyst. The coupled set of non-linear partial differential equations (PDEs) representing the continuum model was solved numerically using three different classes of methods: a split-step method using finite difference (FD); domain decomposition in two different forms, one involving three overlapping subdomains and the other involving a gap-tooth scheme; and the multiple-timestep method that was developed in this research. The parallel multiscale approach coupled continuum

  15. Extended model of the photoinitiation mechanisms in photopolymer materials

    SciTech Connect

    Liu Shui; Gleeson, Michael R.; Sabol, Dusan; Sheridan, John T.

    2009-11-15

    In order to further improve photopolymer materials for applications such as data storage, a deeper understanding of the photochemical mechanisms which are present during the formation of holographic gratings has become ever more crucial. This is especially true of the photoinitiation processes, since holographic data storage requires multiple sequential short exposures. Previously, models describing the temporal variation in the photosensitizer (dye) concentration as a function of exposure have been presented and applied to two different types of photosensitizer, i.e., Methylene Blue and Erythrosine B, in a polyvinyl alcohol/acrylamide based photopolymer. These models include the effects of photosensitizer recovery and bleaching under certain limiting conditions. In this paper, based on a detailed study of the photochemical reactions, the previous models are further developed to more physically represent these effects. This enables a more accurate description of the time varying dye absorption, recovery, and bleaching, and therefore of the generation of primary radicals in photopolymers containing such dyes.

  16. Modeling Permanent Deformations of Superelastic and Shape Memory Materials

    PubMed Central

    Urbano, Marco Fabrizio; Auricchio, Ferdinando

    2015-01-01

    In this paper we propose a modification of the polycrystalline shape memory alloy constitutive model originally proposed by Souza. By introducing a transformation strain energy with two different hardening coefficients, we are able to take into account the effect of the martensitic transformation of unfavorably oriented grains occurring after the main plateau. By choosing a proper second hardening coefficient, it is possible to reproduce the correct stress strain behavior of the material after the plateau without the need of introducing a much smaller Young modulus for martensite. The proposed modification is introduced in the model comprising permanent deformation effects. Model results for uniaxial stress tests are compared to experimental results showing good agreement. PMID:26110494

  17. Biomechanical Stability of Juvidur and Bone Models on Osteosyntesic Materials

    PubMed Central

    Grubor, Predrag; Mitković, Milorad; Grubor, Milan; Mitković, Milan; Meccariello, Luigi; Falzarano, Gabriele

    2016-01-01

    Introduction: Artificial models can be useful at approximate and qualitative research, which should give the preliminary results. Artificial models are usually made of photo-elastic plastic e.g.. juvidur, araldite in the three-dimensional contour shape of the bone. Anatomical preparations consist of the same heterogeneous, structural materials with extremely anisotropic and unequal highly elastic characteristics, which are embedded in a complex organic structure. The aim of the study: Examine the budget voltage and deformation of: dynamic compression plate (DCP), locking compression plate (LCP), Mitkovic internal fixator (MIF), Locked intramedullary nailing (LIN) on the compressive and bending forces on juvidur and veal bone models and compared the results of these two methods (juvidur, veal bone). Material and Methods: For the experimental study were used geometrically identical, anatomically shaped models of Juvidur and veal bones diameter of 30 mm and a length of 100 mm. Static tests were performed with SHIMADZU AGS-X testing machine, where the force of pressure (compression) increased from 0 N to 500 N, and then conducted relief. Bending forces grew from 0 N to 250 N, after which came into sharp relief. Results: On models of juvidur and veal bones studies have confirmed that uniform stability at the site of the fracture MIF with a coefficient ranking KMIF=0,1971, KLIN=0,2704, KDCP=0,2727 i KLCP=0,5821. Conclusion: On models of juvidur and veal bones working with Shimadzu AGS-X testing machine is best demonstrated MIF with a coefficient of 0.1971. PMID:27708489

  18. Modelling dynamic compaction of porous materials with the overstress approach

    NASA Astrophysics Data System (ADS)

    Partom, Y.

    2014-05-01

    To model compaction of a porous material we need 1) an equation of state of the porous material in terms of the equation of state of its matrix, and 2) a compaction law. For an equation of state it is common to use Herrmann's suggestion, as in his Pα model. For a compaction law it is common to use a quasi-static compaction relation obtained from 1) a meso-scale model (as in Carroll and Holt's spherical shell model), or from 2) quasi-static tests. Here we are interested in dynamic compaction, like in a planar impact test. In dynamic compaction the state may change too fast for the state point to follow the quasi-static compaction curve. We therefore get an overstress situation. The state point moves out of the quasi-static compaction boundary, and only with time collapses back towards it at a certain rate. In this way the dynamic compaction event becomes rate dependent. In the paper we first write down the rate equations for dynamic compaction according to the overstress approach. We then implement these equations in a hydro-code and run some examples. We show how the overstress rate parameter can be calibrated from tests.

  19. Modeling of radiation effects on nuclear waste package materials

    SciTech Connect

    Simonson, S.A.

    1988-09-01

    A methodology is developed for the assessment of radiation effects on nuclear waste package materials. An assessment of the current status of understanding with regard to waste package materials and their behavior in radiation environments is presented. The methodology is used to make prediction as to the chemically induced changes in the groundwater surrounding nuclear waste packages in a repository in tuff. The predictions indicate that mechanisms not currently being pursued by the Department of Energy may be a factor in the long-term performance of nuclear waste packages. The methodology embodies a physical model of the effects of radiation on aqueous solutions. Coupled to the physical model is a method for analyzing the complex nature of the physical model using adjoint sensitivity analysis. The sensitivity aid in both the physical understanding of the processes involved as well as aiding in eliminating portions of the model that have no bearing on the desired results. A computer implementation of the methodology is provided. 128 refs.

  20. A model for designing functionally gradient material joints

    SciTech Connect

    Jou, M.; Messler, R.W.; Orling, T.T.

    1994-12-31

    Joining of dissimilar materials into hybrid structures to meet severe design and service requirements is becoming more necessary and common. Joints between heat-resisting or refractory metals and refractory or corrosion resistant ceramics and intermetallics are especially in demand. Before resorting to a more complicated but versatile finite element analysis (FEA) model, a simpler, more user-friendly analytical layer-model based on a thin plate assumption was developed and tested. The model has been successfully used to design simple FGM joints between Ni-base superalloys or Mo and SiC, Ni{sub 3}Al or Al{sub 2}O{sub 3} using self-propagating high-temperature or pressurized composition synthesis for joining. Cases are presented to demonstrate capability for: (1) varying processing temperature excursions or service gradients; (2) varying overall joint thickness for a fixed number of uniform composition steps; (3) varying the number of uniform steps for a particular overall joint thickness; (4) varying the thickness and/or composition of individual steps for a constant overall thickness; and (5) altering the constitutive law for mixed-material composition steps. The model provides a useful joint design tool for process R&D.

  1. Turning statistical physics models into materials design engines.

    PubMed

    Miskin, Marc Z; Khaira, Gurdaman; de Pablo, Juan J; Jaeger, Heinrich M

    2016-01-01

    Despite the success statistical physics has enjoyed at predicting the properties of materials for given parameters, the inverse problem, identifying which material parameters produce given, desired properties, is only beginning to be addressed. Recently, several methods have emerged across disciplines that draw upon optimization and simulation to create computer programs that tailor material responses to specified behaviors. However, so far the methods developed either involve black-box techniques, in which the optimizer operates without explicit knowledge of the material's configuration space, or require carefully tuned algorithms with applicability limited to a narrow subclass of materials. Here we introduce a formalism that can generate optimizers automatically by extending statistical mechanics into the realm of design. The strength of this approach lies in its capability to transform statistical models that describe materials into optimizers to tailor them. By comparing against standard black-box optimization methods, we demonstrate how optimizers generated by this formalism can be faster and more effective, while remaining straightforward to implement. The scope of our approach includes possibilities for solving a variety of complex optimization and design problems concerning materials both in and out of equilibrium.

  2. Industrial application for the Los Alamos Materials Modeling Platform

    SciTech Connect

    Lesar, R.; Charbon, C.; Kothe, D.; Wu, D.; Reddy, A.

    1996-09-01

    This is the final report of a one-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Casting and solidification of molten metals and metal alloys is a critical step in the production of high-quality metal stock and in the fabrication of finished parts. Control of the casting process can be the determining factor in both the quality and cost of the final metal product. Major problems with the quality of cast stock or finished parts can arise because of the difficulty of preventing variations in the alloy content, the generation of porosity or poor surface finish, and the loss of microstructure controlled strength and toughness resulting from the poor understanding and design of the mold filling and solidification processes. In this project, we sought to develop a new set of applications focused on adding the ability to accurately model solidification and grain growth to casting simulations. We implemented these applications within the Los Alamos Materials Modeling Platform, LAMMP, a graphical-based materials, and materials modeling environment being created at the Computational Testbed for Industry.

  3. Multi-Scale Modeling of Cross-Linked Nanotube Materials

    NASA Technical Reports Server (NTRS)

    Frankland, S. J. V.; Odegard, G. M.; Herzog, M. N.; Gates, T. S.; Fay, C. C.

    2005-01-01

    The effect of cross-linking single-walled carbon nanotubes on the Young's modulus of a nanotube-reinforced composite is modeled with a multi-scale method. The Young's modulus is predicted as a function of nanotube volume fraction and cross-link density. In this method, the constitutive properties of molecular representative volume elements are determined using molecular dynamics simulation and equivalent-continuum modeling. The Young's modulus is subsequently calculated for cross-linked nanotubes in a matrix which consists of the unreacted cross-linking agent. Two different cross-linking agents are used in this study, one that is short and rigid (Molecule A), and one that is long and flexible (Molecule B). Direct comparisons between the predicted elastic constants are made for the models in which the nanotubes are either covalently bonded or not chemically bonded to the cross-linking agent. At a nanotube volume fraction of 10%, the Young's modulus of Material A is not affected by nanotube crosslinking, while the Young's modulus of Material B is reduced by 64% when the nanotubes are cross-linked relative to the non-cross-linked material with the same matrix.

  4. Predictive modeling of infrared detectors and material systems

    NASA Astrophysics Data System (ADS)

    Pinkie, Benjamin

    Detectors sensitive to thermal and reflected infrared radiation are widely used for night-vision, communications, thermography, and object tracking among other military, industrial, and commercial applications. System requirements for the next generation of ultra-high-performance infrared detectors call for increased functionality such as large formats (> 4K HD) with wide field-of-view, multispectral sensitivity, and on-chip processing. Due to the low yield of infrared material processing, the development of these next-generation technologies has become prohibitively costly and time consuming. In this work, it will be shown that physics-based numerical models can be applied to predictively simulate infrared detector arrays of current technological interest. The models can be used to a priori estimate detector characteristics, intelligently design detector architectures, and assist in the analysis and interpretation of existing systems. This dissertation develops a multi-scale simulation model which evaluates the physics of infrared systems from the atomic (material properties and electronic structure) to systems level (modulation transfer function, dense array effects). The framework is used to determine the electronic structure of several infrared materials, optimize the design of a two-color back-to-back HgCdTe photodiode, investigate a predicted failure mechanism for next-generation arrays, and predict the systems-level measurables of a number of detector architectures.

  5. Two-scale Modelling of material degradation and failure

    NASA Astrophysics Data System (ADS)

    Aliabadi, Ferri M. H.

    2016-08-01

    It is widely recognized that macroscopic material properties depend on the features of the microstructure. The understanding of the links between microscopic and macroscopic material properties, main topic of Micromechanics, is of relevant technological interest, as it may enable deep understanding of the mechanisms governing materials degradation and failure. Polycrystalline materials are used in many engineering applications. Their microstructure is determined by distribution, size, morphology, anisotropy and orientation of the crystals [1]. At temperature below 0.3-0.5 Tmelting there are no ductile or creep mechanisms and two are the main failure patterns: intergranular, where the damage follows the grain boundaries and transgranular where instead the damage goes through the grain by splitting it into two parts. In this talk a two-scale approach to degradation and failure in polycrystalline materials will be presented. The formulation involves the engineering component level (macro-scale) and the material grain level (micro-scale). The macro-continuum is modelled using two- and three-dimensional boundary element formulation in which the presence of damage is formulated through an initial stress approach to account for the local softening in the neighborhood of points experiencing degradation at the micro-scale. The microscopic degradation is explicitly modelled by associating Representative Volume Elements (RVEs) to relevant points of the macro continuum, for representing the polycrystalline microstructure in the neighbourhood of the selected points. A grainboundary formulation is used to simulate intergranular/transgranular degradation and failure in the microstructure, whose morphology is generated using the Voronoi tessellations. Intergranular/transgranular degradation and failure are modeled through cohesive and frictional contact laws. To couple the two scales, macro-strains are transferred to the RVEs as periodic boundary conditions, while overall macro

  6. Micromechanical modeling of dynamic fracture in heterogeneous materials

    NASA Astrophysics Data System (ADS)

    Zhai, Jun

    Fracture is the principal mode of failure for a variety of materials under dynamic conditions. The mathematical complexity precludes analytical solution to be obtained. The difficulty is especially pronounced when material inhomogeneities and anisotropy need to be considered. Recently, alumina/titanium diboride (Al2O3/TiB 2) composites with a wide range of micro and nano phase sizes and phase morphologies have been developed in the School of Materials Science and Engineering at Georgia Tech. In order to understand failure mechanisms in this material system and the influence of phase morphologies and phase size on fracture resistance, a numerical framework is needed to explicitly account for arbitrary microstructures and fracture patterns. Micromechanical modeling and simulation provide an important approach for analyzing the effects of material inhomogeneity and anisotropy over a range of microscopic length scales. A framework is proposed in this research for explicit modeling and simulation of microscopic damage/fracture/failure processes. The model and approach account for the real arbitrary microstructural morphologies. A cohesive finite element method (CFEM) based on cohesive surface theory is used. A fully dynamic kinetic framework and finite deformation kinematic formulation are used. Mesh independence of solution is studied and verified. Idealized microstructures containing circular and elliptical particles and real microstructures with arbitrary morphologies are used to investigate the effects of phase morphologies, phase size and phase anisotropy on fracture of this ceramic composite system. Numerical results show that rnicrostructural variations give rise to a range of fracture resistance. Higher fracture resistance is obtained from microstructures with fine evenly distributed microstructural reinforcement entities. The failure mode is found to be significantly influenced by the interfacial bonding strength between the phases. Two distinct failure modes

  7. Materials modeling by design: applications to amorphous solids.

    PubMed

    Biswas, Parthapratim; Tafen, D N; Inam, F; Cai, Bin; Drabold, D A

    2009-02-25

    In this paper, we review a host of methods used to model amorphous materials. We particularly describe methods which impose constraints on the models to ensure that the final model meets a priori requirements (on structure, topology, chemical order, etc). In particular, we review work based on quench from the melt simulations, the 'decorate and relax' method, which is shown to be a reliable scheme for forming models of certain binary glasses. A 'building block' approach is also suggested and yields a pleading model for GeSe(1.5). We also report on the nature of vulcanization in an Se network cross-linked by As, and indicate how introducing H into an a-Si network develops into a-Si:H. We also discuss explicitly constrained methods including reverse Monte Carlo (RMC) and a novel method called 'Experimentally Constrained Molecular Relaxation'. The latter merges the power of ab initio simulation with the ability to impose external information associated with RMC. PMID:21817359

  8. Materials modeling by design: applications to amorphous solids

    NASA Astrophysics Data System (ADS)

    Biswas, Parthapratim; Tafen, D. N.; Inam, F.; Cai, Bin; Drabold, D. A.

    2009-02-01

    In this paper, we review a host of methods used to model amorphous materials. We particularly describe methods which impose constraints on the models to ensure that the final model meets a priori requirements (on structure, topology, chemical order, etc). In particular, we review work based on quench from the melt simulations, the 'decorate and relax' method, which is shown to be a reliable scheme for forming models of certain binary glasses. A 'building block' approach is also suggested and yields a pleading model for GeSe1.5. We also report on the nature of vulcanization in an Se network cross-linked by As, and indicate how introducing H into an a-Si network develops into a-Si:H. We also discuss explicitly constrained methods including reverse Monte Carlo (RMC) and a novel method called 'Experimentally Constrained Molecular Relaxation'. The latter merges the power of ab initio simulation with the ability to impose external information associated with RMC.

  9. Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

    NASA Technical Reports Server (NTRS)

    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.

  10. Elevated Temperature Testing and Modeling of Advanced Toughened Ceramic Materials

    NASA Technical Reports Server (NTRS)

    Keith, Theo G.

    2005-01-01

    The purpose of this report is to provide a final report for the period of 12/1/03 through 11/30/04 for NASA Cooperative Agreement NCC3-776, entitled "Elevated Temperature Testing and Modeling of Advanced Toughened Ceramic Materials." During this final period, major efforts were focused on both the determination of mechanical properties of advanced ceramic materials and the development of mechanical test methodologies under several different programs of the NASA-Glenn. The important research activities made during this period are: 1. Mechanical properties evaluation of two gas-turbine grade silicon nitrides. 2) Mechanical testing for fuel-cell seal materials. 3) Mechanical properties evaluation of thermal barrier coatings and CFCCs and 4) Foreign object damage (FOD) testing.

  11. Cubical Mass-Spring Model design based on a tensile deformation test and nonlinear material model.

    PubMed

    San-Vicente, Gaizka; Aguinaga, Iker; Tomás Celigüeta, Juan

    2012-02-01

    Mass-Spring Models (MSMs) are used to simulate the mechanical behavior of deformable bodies such as soft tissues in medical applications. Although they are fast to compute, they lack accuracy and their design remains still a great challenge. The major difficulties in building realistic MSMs lie on the spring stiffness estimation and the topology identification. In this work, the mechanical behavior of MSMs under tensile loads is analyzed before studying the spring stiffness estimation. In particular, the performed qualitative and quantitative analysis of the behavior of cubical MSMs shows that they have a nonlinear response similar to hyperelastic material models. According to this behavior, a new method for spring stiffness estimation valid for linear and nonlinear material models is proposed. This method adjusts the stress-strain and compressibility curves to a given reference behavior. The accuracy of the MSMs designed with this method is tested taking as reference some soft-tissue simulations based on nonlinear Finite Element Method (FEM). The obtained results show that MSMs can be designed to realistically model the behavior of hyperelastic materials such as soft tissues and can become an interesting alternative to other approaches such as nonlinear FEM. PMID:22156291

  12. Turning statistical physics models into materials design engines

    PubMed Central

    Miskin, Marc Z.; Khaira, Gurdaman; de Pablo, Juan J.; Jaeger, Heinrich M.

    2016-01-01

    Despite the success statistical physics has enjoyed at predicting the properties of materials for given parameters, the inverse problem, identifying which material parameters produce given, desired properties, is only beginning to be addressed. Recently, several methods have emerged across disciplines that draw upon optimization and simulation to create computer programs that tailor material responses to specified behaviors. However, so far the methods developed either involve black-box techniques, in which the optimizer operates without explicit knowledge of the material’s configuration space, or require carefully tuned algorithms with applicability limited to a narrow subclass of materials. Here we introduce a formalism that can generate optimizers automatically by extending statistical mechanics into the realm of design. The strength of this approach lies in its capability to transform statistical models that describe materials into optimizers to tailor them. By comparing against standard black-box optimization methods, we demonstrate how optimizers generated by this formalism can be faster and more effective, while remaining straightforward to implement. The scope of our approach includes possibilities for solving a variety of complex optimization and design problems concerning materials both in and out of equilibrium. PMID:26684770

  13. Exascale Co-design for Modeling Materials in Extreme Environments

    SciTech Connect

    Germann, Timothy C.

    2014-07-08

    Computational materials science has provided great insight into the response of materials under extreme conditions that are difficult to probe experimentally. For example, shock-induced plasticity and phase transformation processes in single-crystal and nanocrystalline metals have been widely studied via large-scale molecular dynamics simulations, and many of these predictions are beginning to be tested at advanced 4th generation light sources such as the Advanced Photon Source (APS) and Linac Coherent Light Source (LCLS). I will describe our simulation predictions and their recent verification at LCLS, outstanding challenges in modeling the response of materials to extreme mechanical and radiation environments, and our efforts to tackle these as part of the multi-institutional, multi-disciplinary Exascale Co-design Center for Materials in Extreme Environments (ExMatEx). ExMatEx has initiated an early and deep collaboration between domain (computational materials) scientists, applied mathematicians, computer scientists, and hardware architects, in order to establish the relationships between algorithms, software stacks, and architectures needed to enable exascale-ready materials science application codes within the next decade. We anticipate that we will be able to exploit hierarchical, heterogeneous architectures to achieve more realistic large-scale simulations with adaptive physics refinement, and are using tractable application scale-bridging proxy application testbeds to assess new approaches and requirements. Such current scale-bridging strategies accumulate (or recompute) a distributed response database from fine-scale calculations, in a top-down rather than bottom-up multiscale approach.

  14. Analytic Thermoelectric Couple Modeling: Variable Material Properties and Transient Operation

    NASA Technical Reports Server (NTRS)

    Mackey, Jonathan A.; Sehirlioglu, Alp; Dynys, Fred

    2015-01-01

    To gain a deeper understanding of the operation of a thermoelectric couple a set of analytic solutions have been derived for a variable material property couple and a transient couple. Using an analytic approach, as opposed to commonly used numerical techniques, results in a set of useful design guidelines. These guidelines can serve as useful starting conditions for further numerical studies, or can serve as design rules for lab built couples. The analytic modeling considers two cases and accounts for 1) material properties which vary with temperature and 2) transient operation of a couple. The variable material property case was handled by means of an asymptotic expansion, which allows for insight into the influence of temperature dependence on different material properties. The variable property work demonstrated the important fact that materials with identical average Figure of Merits can lead to different conversion efficiencies due to temperature dependence of the properties. The transient couple was investigated through a Greens function approach; several transient boundary conditions were investigated. The transient work introduces several new design considerations which are not captured by the classic steady state analysis. The work helps to assist in designing couples for optimal performance, and also helps assist in material selection.

  15. Neural network modeling of the laser material-removal process

    NASA Astrophysics Data System (ADS)

    Yousef, Basem F.; Knopf, George K.; Bordatchev, Evgueni V.; Nikumb, Suwas K.

    2001-12-01

    Industrial lasers are used extensively in modern manufacturing for a variety of applications because these tools provide a highly focused energy source that can be easily transmitted and manipulated for micro-machining. The quantity of material removed and the roughness of the finished surface are a function of the crater geometry formed by a laser pulse with specific energy (power). Laser micro-machining is, however, a complex nonlinear process with numerous stochastic parameters related to the laser apparatus and the material specimen. Consequently, the operator must manually set the process control parameters by trial and error. This paper describes how an artificial neural network can be used to create a nonlinear model of the laser material-removal process in order to automate micro-machining tasks. The multi-layered neural network predicts the pulse energy needed to create a crater of specific depth and average diameter. Laser pulses of different energy levels are impinged on the surface of the test material in order to investigate the effect of pulse energy on the resulting crater geometry and volume of material removed. Experimentally acquired data from several sample materials are used to train and test the network's performance. The key system inputs for the modeler are mean depth of crater and mean diameter of crater, and the system outputs are pulse energy, variance of depth and variance of diameter. The preliminary study using the experimentally acquired data demonstrates that the proposed network can simulate the behavior of the physical process to a high degree of accuracy. Future work involves investigating the effect of different input parameters on the output behavior of the process in hopes that the process performance, and the final product quality, can be improved.

  16. The runout of granular material: from analogue to numerical modelling

    NASA Astrophysics Data System (ADS)

    Longchamp, Celine; Caspar, Olivier; Gygax, Remo; Podladchikov, Yury; Jaboyedoff, Michel

    2014-05-01

    Rock avalanches are catastrophic events in which important granular rock masses (>106 m3) travel at velocities up to ten meters per second. The mobilized rock mass travel long distances, which in exceptional cases can reach up to tens of kilometers. Those highly destructive and uncontrollable events, give important insight to understand the interactions between the displaced masses and landscape conditions. However, as those events are not frequent, analogue and numerical modelling plays a fundamental role to better understand their behaviour. The objective of the research is to explore the propagation of rock avalanches and to compare a simple numerical model with analogue modelling. The laboratory experiments investigate the fluidlike flow of a granular mass down a slope. The flow is unconfined, following a 45° slope and spreading freely on a horizontal depositional surface. Different grainsize of calibrate material (115, 545 and 2605 μm) and substratum roughness (simulate by aluminium and sandpapers with grainsize from 16 to 425 μm) were used in order to understand their influence on the motion of a granular mass. High speed movies are recorded to analyse the behaviour of the mass during the whole experiment. The numerical model is based on the continuum mechanics approach and solving the shallow water equations. The avalanche is described from an eulerian point of view within a continuum framework as single phase of incompressible granular material following Mohr-Coulomb friction law. The combination of the fluid dynamic equation with the frictional law enables the self-channelization of the mass without any topographic constraints or special border conditions. The results obtained with the numerical model are similar to those observed with the analogue. In both cases, based on similar initial condition (slope, volume, basal friction, height of fall and initial velocity), the runout of the mass is of comparable size and the shape of the deposit matches well

  17. Material modeling for multistage tube hydroforming process simulation

    NASA Astrophysics Data System (ADS)

    Saboori, Mehdi

    strain on the nucleation, growth and coalescence of voids are investigated through a new user material for burst prediction during tube hydroforming. A numerical procedure for both plasticity and fracture is developed and implemented into 3D explicit commercial finite element software (LS-DYNA) through a new user material subroutine. The FLDs and predicted bursting pressure results are compared to the experimental data to validate the models. Finally, the new user material model is used to predict the bursting point of some real tube hydroforming parts such as round to square and round to V parts. Then, the predicted bursting pressure results are compared to the experimental data to validate the models in real and multistep tube hydroforming processes.

  18. Material Model Evaluation of a Composite Honeycomb Energy Absorber

    NASA Technical Reports Server (NTRS)

    Jackson, Karen E.; Annett, Martin S.; Fasanella, Edwin L.; Polanco, Michael A.

    2012-01-01

    A study was conducted to evaluate four different material models in predicting the dynamic crushing response of solid-element-based models of a composite honeycomb energy absorber, designated the Deployable Energy Absorber (DEA). Dynamic crush tests of three DEA components were simulated using the nonlinear, explicit transient dynamic code, LS-DYNA . In addition, a full-scale crash test of an MD-500 helicopter, retrofitted with DEA blocks, was simulated. The four material models used to represent the DEA included: *MAT_CRUSHABLE_FOAM (Mat 63), *MAT_HONEYCOMB (Mat 26), *MAT_SIMPLIFIED_RUBBER/FOAM (Mat 181), and *MAT_TRANSVERSELY_ANISOTROPIC_CRUSHABLE_FOAM (Mat 142). Test-analysis calibration metrics included simple percentage error comparisons of initial peak acceleration, sustained crush stress, and peak compaction acceleration of the DEA components. In addition, the Roadside Safety Verification and Validation Program (RSVVP) was used to assess similarities and differences between the experimental and analytical curves for the full-scale crash test.

  19. Model for temperature-dependent magnetization of nanocrystalline materials

    SciTech Connect

    Bian, Q.; Niewczas, M.

    2015-01-07

    A magnetization model of nanocrystalline materials incorporating intragrain anisotropies, intergrain interactions, and texture effects has been extended to include the thermal fluctuations. The method relies on the stochastic Landau–Lifshitz–Gilbert theory of magnetization dynamics and permits to study the magnetic properties of nanocrystalline materials at arbitrary temperature below the Currie temperature. The model has been used to determine the intergrain exchange constant and grain boundary anisotropy constant of nanocrystalline Ni at 100 K and 298 K. It is found that the thermal fluctuations suppress the strength of the intergrain exchange coupling and also reduce the grain boundary anisotropy. In comparison with its value at 2 K, the interparticle exchange constant decreases by 16% and 42% and the grain boundary anisotropy constant decreases by 28% and 40% at 100 K and 298 K, respectively. An application of the model to study the grain size-dependent magnetization indicates that when the thermal activation energy is comparable to the free energy of grains, the decrease in the grain size leads to the decrease in the magnetic permeability and saturation magnetization. The mechanism by which the grain size influences the magnetic properties of nc–Ni is discussed.

  20. Model for temperature-dependent magnetization of nanocrystalline materials

    NASA Astrophysics Data System (ADS)

    Bian, Q.; Niewczas, M.

    2015-01-01

    A magnetization model of nanocrystalline materials incorporating intragrain anisotropies, intergrain interactions, and texture effects has been extended to include the thermal fluctuations. The method relies on the stochastic Landau-Lifshitz-Gilbert theory of magnetization dynamics and permits to study the magnetic properties of nanocrystalline materials at arbitrary temperature below the Currie temperature. The model has been used to determine the intergrain exchange constant and grain boundary anisotropy constant of nanocrystalline Ni at 100 K and 298 K. It is found that the thermal fluctuations suppress the strength of the intergrain exchange coupling and also reduce the grain boundary anisotropy. In comparison with its value at 2 K, the interparticle exchange constant decreases by 16% and 42% and the grain boundary anisotropy constant decreases by 28% and 40% at 100 K and 298 K, respectively. An application of the model to study the grain size-dependent magnetization indicates that when the thermal activation energy is comparable to the free energy of grains, the decrease in the grain size leads to the decrease in the magnetic permeability and saturation magnetization. The mechanism by which the grain size influences the magnetic properties of nc-Ni is discussed.

  1. Mooney-Rivlin biomechanical modeling of lung with Inhomogeneous material.

    PubMed

    Nasehi Tehrani, J; Wang, J

    2015-01-01

    In this study, the Mooney-Rivlin material with hyperelastic strain energy was proposed for biomechanical modeling of the lung. We modeled the lung as an inhomogeneous Mooney-Rivlin material with uncoupled deviatoric and volumetric behavior. The proposed method was evaluated on the lungs of eight lung cancer patients. For each patient, the lung was segmented from the 4D-CT images and tetrahedral volume mesh of the lung in phase 50% was created by using the adaptive mesh generation toolkit. The demons deformable registration algorithm was used to extract the displacement vector fields (DVFs). The Jacobian of the deformation gradient was calculated from DVFs, and the lung strain energy function was optimized to improve the tumor center of mass (TCM) motion simulation accuracy between respiratory phase 50% and 0%. The average TCM motion simulation error for the proposed strategy is 1.95 mm for eight patients. We observed 13% improvement in the TCM position prediction compared with the homogeneous Mooney-Rivlin modeling. PMID:26738123

  2. Predictive Modeling of Terrestrial Radiation Exposure from Geologic Materials

    SciTech Connect

    Malchow, Russell L.; Haber, Daniel University of Nevada, Las Vegas; Burnley, Pamela; Marsac, Kara; Hausrath, Elisabeth; Adcock, Christopher

    2015-01-01

    Aerial gamma ray surveys are important for those working in nuclear security and industry for determining locations of both anthropogenic radiological sources and natural occurrences of radionuclides. During an aerial gamma ray survey, a low flying aircraft, such as a helicopter, flies in a linear pattern across the survey area while measuring the gamma emissions with a sodium iodide (NaI) detector. Currently, if a gamma ray survey is being flown in an area, the only way to correct for geologic sources of gamma rays is to have flown the area previously. This is prohibitively expensive and would require complete national coverage. This project’s goal is to model the geologic contribution to radiological backgrounds using published geochemical data, GIS software, remote sensing, calculations, and modeling software. K, U and Th are the three major gamma emitters in geologic material. U and Th are assumed to be in secular equilibrium with their daughter isotopes. If K, U, and Th abundance values are known for a given geologic unit the expected gamma ray exposure rate can be calculated using the Grasty equation or by modeling software. Monte Carlo N-Particle Transport software (MCNP), developed by Los Alamos National Laboratory, is modeling software designed to simulate particles and their interactions with matter. Using this software, models have been created that represent various lithologies. These simulations randomly generate gamma ray photons at energy levels expected from natural radiologic sources. The photons take a random path through the simulated geologic media and deposit their energy at the end of their track. A series of nested spheres have been created and filled with simulated atmosphere to record energy deposition. Energies deposited are binned in the same manner as the NaI detectors used during an aerial survey. These models are used in place of the simplistic Grasty equation as they take into account absorption properties of the lithology which the

  3. Modeling Dynamic Compaction of Porous Materials with the Overstress Approach

    NASA Astrophysics Data System (ADS)

    Partom, Yehuda

    2013-06-01

    To model compaction of a porous material (PM) we need 1) an equation of state (EOS) of the PM in terms of the EOS of its matrix, and 2) a compaction law. For the EOS it is common to use Herrmann's suggestion, as in his P α model. For a compaction law it is common to use a quasi-static compaction relation obtained from 1) a mezzo-scale model (as in Carroll and Holt's spherical shell model), or from 2) quasi-static tests. Here we are interested in dynamic compaction, like in a planar impact test. In dynamic compaction, the state may change too fast for the state point to follow the quasi-static compaction curve. We therefore get an overstress situation. The state point moves out of the quasi-static compaction boundary, and only with time collapses back towards it at a certain rate. In this way the dynamic compaction event becomes rate dependent. In the paper we first write down the rate equations for dynamic compaction according to this overstress approach. We then implement these equations in a hydro-code, and run some examples. We show how the overstress rate parameter can be calibrated from tests.

  4. Modelling challenges for battery materials and electrical energy storage

    NASA Astrophysics Data System (ADS)

    Muller, Richard P.; Schultz, Peter A.

    2013-10-01

    Many vital requirements in world-wide energy production, from the electrification of transportation to better utilization of renewable energy production, depend on developing economical, reliable batteries with improved performance characteristics. Batteries reduce the need for gasoline and liquid hydrocarbons in an electrified transportation fleet, but need to be lighter, longer-lived and have higher energy densities, without sacrificing safety. Lighter and higher-capacity batteries make portable electronics more convenient. Less expensive electrical storage accelerates the introduction of renewable energy to electrical grids by buffering intermittent generation from solar or wind. Meeting these needs will probably require dramatic changes in the materials and chemistry used by batteries for electrical energy storage. New simulation capabilities, in both methods and computational resources, promise to fundamentally accelerate and advance the development of improved materials for electric energy storage. To fulfil this promise significant challenges remain, both in accurate simulations at various relevant length scales and in the integration of relevant information across multiple length scales. This focus section of Modelling and Simulation in Materials Science and Engineering surveys the challenges of modelling for energy storage, describes recent successes, identifies remaining challenges, considers various approaches to surmount these challenges and discusses the potential of these methods for future battery development. Zhang et al begin with atoms and electrons, with a review of first-principles studies of the lithiation of silicon electrodes, and then Fan et al examine the development and use of interatomic potentials to the study the mechanical properties of lithiated silicon in larger atomistic simulations. Marrocchelli et al study ionic conduction, an important aspect of lithium-ion battery performance, simulated by molecular dynamics. Emerging high

  5. A multimodal location and routing model for hazardous materials transportation.

    PubMed

    Xie, Yuanchang; Lu, Wei; Wang, Wen; Quadrifoglio, Luca

    2012-08-15

    The recent US Commodity Flow Survey data suggest that transporting hazardous materials (HAZMAT) often involves multiple modes, especially for long-distance transportation. However, not much research has been conducted on HAZMAT location and routing on a multimodal transportation network. Most existing HAZMAT location and routing studies focus exclusively on single mode (either highways or railways). Motivated by the lack of research on multimodal HAZMAT location and routing and the fact that there is an increasing demand for it, this research proposes a multimodal HAZMAT model that simultaneously optimizes the locations of transfer yards and transportation routes. The developed model is applied to two case studies of different network sizes to demonstrate its applicability. The results are analyzed and suggestions for future research are provided.

  6. Model of heterogeneous material dissolution in simulated biological fluid

    NASA Astrophysics Data System (ADS)

    Knyazeva, A. G.; Gutmanas, E. Y.

    2015-11-01

    In orthopedic research, increasing attention is being paid to bioresorbable/biodegradable implants as an alternative to permanent metallic bone healing devices. Biodegradable metal based implants possessing high strength and ductility potentially can be used in load bearing sites. Biodegradable Mg and Fe are ductile and Fe possess high strength, but Mg degrades too fast and Fe degrades too slow, Ag is a noble metal and should cause galvanic corrosion of the more active metallic iron - thus, corrosion of Fe can be increased. Nanostructuring should results in higher strength and can result in higher rate of dissolution/degradation from grain boundaries. In this work, a simple dissolution model of heterogeneous three phase nanocomposite material is considered - two phases being metal Fe and Ag and the third - nanopores. Analytical solution for the model is presented. Calculations demonstrate that the changes in the relative amount of each phase depend on mass exchange and diffusion coefficients. Theoretical results agree with preliminary experimental results.

  7. Damage Prediction Models for Advanced Materials and Composites

    NASA Technical Reports Server (NTRS)

    Xie, Ming; Ahmad, Jalees; Grady, Joseph E. (Technical Monitor)

    2005-01-01

    In the present study, the assessment and evaluation of various acoustic tile designs were conducted using three-dimensional finite element analysis, which included static analysis, thermal analysis and modal analysis of integral and non-integral tile design options. Various benchmark specimens for acoustic tile designs, including CMC integral T-joint and notched CMC plate, were tested in both room and elevated temperature environment. Various candidate ceramic matrix composite materials were used in the numerical modeling and experimental study. The research effort in this program evolved from numerical modeling and concept design to a combined numerical analysis and experimental study. Many subjects associated with the design and performance of the acoustic tile in jet engine exhaust nozzle have been investigated.

  8. A multimodal location and routing model for hazardous materials transportation.

    PubMed

    Xie, Yuanchang; Lu, Wei; Wang, Wen; Quadrifoglio, Luca

    2012-08-15

    The recent US Commodity Flow Survey data suggest that transporting hazardous materials (HAZMAT) often involves multiple modes, especially for long-distance transportation. However, not much research has been conducted on HAZMAT location and routing on a multimodal transportation network. Most existing HAZMAT location and routing studies focus exclusively on single mode (either highways or railways). Motivated by the lack of research on multimodal HAZMAT location and routing and the fact that there is an increasing demand for it, this research proposes a multimodal HAZMAT model that simultaneously optimizes the locations of transfer yards and transportation routes. The developed model is applied to two case studies of different network sizes to demonstrate its applicability. The results are analyzed and suggestions for future research are provided. PMID:22633882

  9. Progress in modeling erosion and redeposition on plasma facing materials

    NASA Astrophysics Data System (ADS)

    Ohya, Kaoru

    2011-08-01

    The unavoidable contact of plasmas with surrounding walls results in plasma-surface interactions (PSIs). Computer modeling has become increasingly important in understanding PSI mechanisms within current fusion devices, ITER, and those beyond. This paper describes recent modeling codes covering various PSI themes and their physical and chemical bases. Particular emphasis is placed on physical and chemical sputtering of wall surfaces, transport of impurities released in the plasma, redeposition of returning impurities and resultant material mixing. Calculation results, such as those corresponding to light emission patterns above surfaces and deposition/erosion distributions on surfaces, are used for comparison with experimental observations made with small test limiters and tracing gas injections. Although the given profiles of various plasma parameters are taken from measurements or plasma code simulations, direct coupling to a plasma code is under development for the express purpose of better understanding local and global features of erosion and redeposition in fusion devices.

  10. CASTING DEFECT MODELING IN AN INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING APPROACH

    SciTech Connect

    Sabau, Adrian S

    2015-01-01

    To accelerate the introduction of new cast alloys, the simultaneous modeling and simulation of multiphysical phenomena needs to be considered in the design and optimization of mechanical properties of cast components. The required models related to casting defects, such as microporosity and hot tears, are reviewed. Three aluminum alloys are considered A356, 356 and 319. The data on calculated solidification shrinkage is presented and its effects on microporosity levels discussed. Examples are given for predicting microporosity defects and microstructure distribution for a plate casting. Models to predict fatigue life and yield stress are briefly highlighted here for the sake of completion and to illustrate how the length scales of the microstructure features as well as porosity defects are taken into account for modeling the mechanical properties. Thus, the data on casting defects, including microstructure features, is crucial for evaluating the final performance-related properties of the component. ACKNOWLEDGEMENTS This work was performed under a Cooperative Research and Development Agreement (CRADA) with the Nemak Inc., and Chrysler Co. for the project "High Performance Cast Aluminum Alloys for Next Generation Passenger Vehicle Engines. The author would also like to thank Amit Shyam for reviewing the paper and Andres Rodriguez of Nemak Inc. Research sponsored by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, as part of the Propulsion Materials Program under contract DE-AC05-00OR22725 with UT-Battelle, LLC. Part of this research was conducted through the Oak Ridge National Laboratory's High Temperature Materials Laboratory User Program, which is sponsored by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program.

  11. Seismoelectric wave propagation numerical modelling in partially saturated materials

    NASA Astrophysics Data System (ADS)

    Warden, S.; Garambois, S.; Jouniaux, L.; Brito, D.; Sailhac, P.; Bordes, C.

    2013-09-01

    To better understand and interpret seismoelectric measurements acquired over vadose environments, both the existing theory and the wave propagation modelling programmes, available for saturated materials, should be extended to partial saturation conditions. We propose here an extension of Pride's equations aiming to take into account partially saturated materials, in the case of a water-air mixture. This new set of equations was incorporated into an existing seismoelectric wave propagation modelling code, originally designed for stratified saturated media. This extension concerns both the mechanical part, using a generalization of the Biot-Gassmann theory, and the electromagnetic part, for which dielectric permittivity and electrical conductivity were expressed against water saturation. The dynamic seismoelectric coupling was written as a function of the streaming potential coefficient, which depends on saturation, using four different relations derived from recent laboratory or theoretical studies. In a second part, this extended programme was used to synthesize the seismoelectric response for a layered medium consisting of a partially saturated sand overburden on top of a saturated sandstone half-space. Subsequent analysis of the modelled amplitudes suggests that the typically very weak interface response (IR) may be best recovered when the shallow layer exhibits low saturation. We also use our programme to compute the seismoelectric response of a capillary fringe between a vadose sand overburden and a saturated sand half-space. Our first modelling results suggest that the study of the seismoelectric IR may help to detect a sharp saturation contrast better than a smooth saturation transition. In our example, a saturation contrast of 50 per cent between a fully saturated sand half-space and a partially saturated shallow sand layer yields a stronger IR than a stepwise decrease in saturation.

  12. Characterization and Modeling of Materials for Kr-Xe Separations

    SciTech Connect

    Forster, Paul; Naduvalath, Balakrishnan; Czerwinski, Ken

    2015-11-16

    We sought to identify practical adsorbents for the separation of Kr from Xe through pressure swing adsorption. We spent appreciable efforts on two categories of materials: metal-organic frameworks (MOFs) and zeolites. MOFs represent a new and exciting sorbent with numerous new framework topologies and surface chemistries. Zeolites are widely used and available commercial adsorbents. We have employed a combination of gas sorption analysis to analyze gas – surface interactions, computational modelling to both aid in interpreting experimental results and to predict practical adsorbents, and in-situ crystallographic studies to confirm specific experimental results.

  13. Characterization of Semicrystalline Polymeric Materials by Atomistic Models

    SciTech Connect

    Figueroa-Gerstenmaier, Susana; Milano, Giuseppe; Guerra, Gaetano

    2010-12-21

    Characterization of two crystalline phases ({delta} and {epsilon}) of syndiotactic polystyrene using molecular modeling are discussed. These two polymorphs present nanoporosity, being able to adsorb molecules of low molecular weight in their cavities ({delta}) or in their channels ({epsilon}). By means of Grand Canonical Monte Carlo molecular simulations, adsorption isotherms of nitrogen and hydrogen were calculated, exploring the possible utilization of these materials with storage purposes. Molecular Dynamics simulations were performed to determine self diffusion behavior of light gases and these results combined with a geometric method are being employed to measure the size of the nanochannels of the e polymorph.

  14. Modeling aspects of the dynamic response of heterogeneous materials

    SciTech Connect

    Ionita, Axinte; Clements, Brad; Mas, Eric

    2009-01-01

    In numerical simulations of engineering applications involving heterogeneous materials capturing the local response coming from a distribution of heterogeneities can lead to a very large model thus making simulations difficult. The use of homogenization techniques can reduce the size of the problem but will miss the local effects. Homogenization can also be difficult if the constituents obey different types of constitutive laws. Additional complications arise if inelastic deformation. In such cases a two-scale approach is prefened and tills work addresses these issues in the context of a two-scale Finite Element Method (FEM). Examples of using two-scale FEM approaches are presented.

  15. First-principles modelling of materials: From polythiophene to phosphorene

    NASA Astrophysics Data System (ADS)

    Ziletti, Angelo

    As a result of the computing power provided by the current technology, computational methods now play an important role in modeling and designing materials at the nanoscale. The focus of this dissertation is two-fold: first, new computational methods to model nanoscale transport are introduced, then state-of-the-art tools based on density functional theory are employed to explore the properties of phosphorene, a novel low dimensional material with great potential for applications in nanotechnology. A Wannier function description of the electron density is combined with a generalized Slater-Koster interpolation technique, enabling the introduction of a new computational method for constructing first-principles model Hamiltonians for electron and hole transport that maintain the density functional theory accuracy at a fraction of the computational cost. As a proof of concept, this new approach is applied to model polythiophene, a polymer ubiquitous in organic photovoltaic devices. A new low dimensional material, phosphorene - a single layer of black phosphorous - the phosphorous analogue of graphene was first isolated in early 2014 and has attracted considerable attention. It is a semiconductor with a sizable band gap, which makes it a perfect candidate for ultrathin transistors. Multi-layer phosphorene transistors have already achieved the highest hole mobility of any two-dimensional material apart from graphene. Phosphorene is prone to oxidation, which can lead to degradation of electrical properties, and eventually structural breakdown. The calculations reported here are some of the first to explore this oxidation and reveal that different types of oxygen defects are readily introduced in the phosphorene lattice, creating electron traps in some situations. These traps are responsible for the non-ambipolar behavior observed by experimental collaborators in air-exposed few-layer black phosphorus devices. Calculation results predict that air exposure of phosphorene

  16. Towards enhancing Sandia's capabilities in multiscale materials modeling and simulation.

    SciTech Connect

    Aidun, John Bahram; Fang, Huei Eliot; Barbour, John Charles; Westrich, Henry Roger; Chen, Er-Ping

    2004-01-01

    We report our conclusions in support of the FY 2003 Science and Technology Milestone ST03-3.5. The goal of the milestone was to develop a research plan for expanding Sandia's capabilities in materials modeling and simulation. From inquiries and discussion with technical staff during FY 2003 we conclude that it is premature to formulate the envisioned coordinated research plan. The more appropriate goal is to develop a set of computational tools for making scale transitions and accumulate experience with applying these tools to real test cases so as to enable us to attack each new problem with higher confidence of success.

  17. Multiscale Modeling of Metallic Materials Containing Embedded Particles

    NASA Technical Reports Server (NTRS)

    Phillips, Dawn R.; Iesulauro, Erin; Glaessgen, Edward H.

    2004-01-01

    Multiscale modeling at small length scales (10(exp -9) to 10(exp -3) m) is discussed for aluminum matrices with embedded particles. A configuration containing one particle surrounded by about 50 grains and subjected to uniform tension and lateral constraint is considered. The analyses are performed to better understand the effects of material configuration on the initiation and progression of debonding of the particles from the surrounding aluminum matrix. Configurational parameters considered include particle aspect ratio and orientation within the surrounding matrix. Both configurational parameters are shown to have a significant effect on the behavior of the materials as a whole. For elliptical particles with the major axis perpendicular to the direction of loading, a particle with a 1:1 aspect ratio completely debonds from the surrounding matrix at higher loads than particles with higher aspect ratios. As the particle major axis is aligned with the direction of the applied load, increasing amounts of load are required to completely debond the particles.

  18. RECERTIFICATION OF THE MODEL 9977 RADIOACTIVE MATERIAL PACKAGING

    SciTech Connect

    Abramczyk, G.; Bellamy, S.; Loftin, B.; Nathan, S.

    2013-06-05

    The Model 9977 Packaging was initially issued a Certificate of Compliance (CoC) by the Department of Energy’s Office of Environmental Management (DOE-EM) for the transportation of radioactive material (RAM) in the Fall of 2007. This first CoC was for a single radioactive material and two packing configurations. In the five years since that time, seven Addendums have been written to the Safety Analysis Report for Packaging (SARP) and five Letter Amendments have been written that have authorized either new RAM contents or packing configurations, or both. This paper will discuss the process of updating the 9977 SARP to include all the contents and configurations, including the addition of a new content, and its submittal for recertification.

  19. Modeling Diffusion Induced Stresses for Lithium-Ion Battery Materials

    NASA Astrophysics Data System (ADS)

    Chiu Huang, Cheng-Kai

    Advancing lithium-ion battery technology is of paramount importance for satisfying the energy storage needs in the U.S., especially for the application in the electric vehicle industry. To provide a better acceleration for electric vehicles, a fast and repeatable discharging rate is required. However, particle fractures and capacity loss have been reported under high current rate (C-rate) during charging/discharging and after a period of cycling. During charging and discharging, lithium ions extract from and intercalate into electrode materials accompanied with the volume change and phase transition between Li-rich phase and Li-poor phase. It is suggested that the diffusion-induced-stress is one of the main reasons causing capacity loss due to the mechanical degradation of electrode particles. Therefore, there is a fundamental need to provide a mechanistic understanding by considering the structure-mechanics-property interactions in lithium-ion battery materials. Among many cathode materials, the olivine-based lithium-iron-phosphate (LiFePO4) with an orthorhombic crystal structure is one of the promising cathode materials for the application in electric vehicles. In this research we first use a multiphysic approach to investigate the stress evolution, especially on the phase boundary during lithiation in single LiFePO4 particles. A diffusion-controlled finite element model accompanied with the experimentally observed phase boundary propagation is developed via a finite element package, ANSYS, in which lithium ion concentration-dependent anisotropic material properties and volume misfits are incorporated. The stress components on the phase boundary are used to explain the Mode I, Mode II, and Mode III fracture propensities in LiFePO4 particles. The elastic strain energy evolution is also discussed to explain why a layer-by-layer lithium insertion mechanism (i.e. first-order phase transformation) is energetically preferred. Another importation issue is how current

  20. Mathematical and Numerical Analyses of Peridynamics for Multiscale Materials Modeling

    SciTech Connect

    Gunzburger, Max

    2015-02-17

    We have treated the modeling, analysis, numerical analysis, and algorithmic development for nonlocal models of diffusion and mechanics. Variational formulations were developed and finite element methods were developed based on those formulations for both steady state and time dependent problems. Obstacle problems and optimization problems for the nonlocal models were also treated and connections made with fractional derivative models.

  1. Modeling Natural Space Ionizing Radiation Effects on External Materials

    NASA Technical Reports Server (NTRS)

    Alstatt, Richard L.; Edwards, David L.; Parker, Nelson C. (Technical Monitor)

    2000-01-01

    Predicting the effective life of materials for space applications has become increasingly critical with the drive to reduce mission cost. Programs have considered many solutions to reduce launch costs including novel, low mass materials and thin thermal blankets to reduce spacecraft mass. Determining the long-term survivability of these materials before launch is critical for mission success. This presentation will describe an analysis performed on the outer layer of the passive thermal control blanket of the Hubble Space Telescope. This layer had degraded for unknown reasons during the mission, however ionizing radiation (IR) induced embrittlement was suspected. A methodology was developed which allowed direct comparison between the energy deposition of the natural environment and that of the laboratory generated environment. Commercial codes were used to predict the natural space IR environment model energy deposition in the material from both natural and laboratory IR sources, and design the most efficient test. Results were optimized for total and local energy deposition with an iterative spreadsheet. This method has been used successfully for several laboratory tests at the Marshall Space Flight Center. The study showed that the natural space IR environment, by itself, did not cause the premature degradation observed in the thermal blanket.

  2. Multiscale Modeling of Biomimetic Self-Healing Materials

    NASA Astrophysics Data System (ADS)

    Kolmakov, German; Scarbrough, Amy; Gnegy, Chet; Salib, Isaac; Matyjaszewski, Krzysztof; Balazs, Anna

    2011-03-01

    We use a hybrid computational approach to examine the self-healing behavior of polymeric materials composed of soft nanogel particles crosslinked by a network of both stable and labile bonds. The latter are highly reactive and therefore, can break and readily reform. To capture the multiscale structure of the material, we take advantage of the multi-level Hierarchical Bell Model (mHBM) where the labile crosslinks are organized into M levels of interconnected elements, each of them represents a number of bonds that lie in parallel and is described by a single-level HBM. We vary the number of hierarchical levels M and the number of labile bonds in each element to determine optimal conditions for improving strength and toughness of the material. We also compare the properties of the multiscale material with those for the gel, in which only single-level interconnections are presented. This study takes its inspiration from biological systems that show remarkable resilience in response to mechanical deformation.

  3. Modeling and Characterization of Damage Processes in Metallic Materials

    NASA Technical Reports Server (NTRS)

    Glaessgen, E. H.; Saether, E.; Smith, S. W.; Hochhalter, J. D.; Yamakov, V. I.; Gupta, V.

    2011-01-01

    This paper describes a broad effort that is aimed at understanding the fundamental mechanisms of crack growth and using that understanding as a basis for designing materials and enabling predictions of fracture in materials and structures that have small characteristic dimensions. This area of research, herein referred to as Damage Science, emphasizes the length scale regimes of the nanoscale and the microscale for which analysis and characterization tools are being developed to predict the formation, propagation, and interaction of fundamental damage mechanisms. Examination of nanoscale processes requires atomistic and discrete dislocation plasticity simulations, while microscale processes can be examined using strain gradient plasticity, crystal plasticity and microstructure modeling methods. Concurrent and sequential multiscale modeling methods are being developed to analytically bridge between these length scales. Experimental methods for characterization and quantification of near-crack tip damage are also being developed. This paper focuses on several new methodologies in these areas and their application to understanding damage processes in polycrystalline metals. On-going and potential applications are also discussed.

  4. Model of the magnetization of nanocrystalline materials at low temperatures

    NASA Astrophysics Data System (ADS)

    Bian, Q.; Niewczas, M.

    2014-07-01

    A theoretical model incorporating the material texture has been developed to simulate the magnetic properties of nanocrystalline materials at low temperatures where the effect of thermal energy on magnetization is neglected. The method is based on Landau-Lifshitz-Gilbert (LLG) theory and it describes the magnetization dynamics of individual grains in the effective field. The modified LLG equation incorporates the intrinsic fields from the intragrain magnetocrystalline and grain boundary anisotropies and the interacting fields from intergrain dipolar and exchange couplings between the neighbouring grains. The model is applied to study magnetic properties of textured nanocrystalline Ni samples at 2K and is capable to reproduce closely the hysteresis loop behaviour at different orientations of applied magnetic field. Nanocrystalline Ni shows the grain boundary anisotropy constant K 1 s = - 6.0 × 104 J / m 3 and the intergrain exchange coupling denoted by the effective exchange constant Ap = 2.16 × 10-11 J/m. Analytical expressions to estimate the intergrain exchange energy density and the effective exchange constant have been formulated.

  5. Modelling of residually stressed materials with application to AAA.

    PubMed

    Ahamed, T; Dorfmann, L; Ogden, R W

    2016-08-01

    Residual stresses are generated in living tissues by processes of growth and adaptation and they significantly influence the mechanical behaviour of the tissues. Thus, to effectively model the elastic response of the tissues relative to a residually stressed configuration the residual stresses need to be incorporated into the constitutive equations. The purposes of this paper are (a) to summarise a general elastic constitutive formulation that includes residual stress, (b) to specify the tensors needed for the three-dimensional implementation of the theory in a nonlinear finite element code, and (c) to use the theory and its implementation to evaluate the wall stress distribution in an abdominal aortic aneurysm (AAA) using patient specific geometry and material model parameters. The considered material is anisotropic with two preferred directions indicating the orientation of the collagen fibres in the aortic tissue. The method described in this paper is general and can be used, by specifying appropriate energy functions, to investigate other residually stressed biological systems. PMID:26874252

  6. Simplified modeling of transition to detonation in porous energetic materials

    NASA Astrophysics Data System (ADS)

    Stewart, D. Scott; Asay, Blaine W.; Prasad, Kuldeep

    1994-07-01

    A simplified model that can predict the transitions from compaction to detonation and shock to detonation is given with the aim of describing experiments in beds of porous HMX. In the case of compaction to detonation, the energy of early impact generates a slowly moving, convective-reactive deflagration that expands near the piston face and evolves in a manner that is characteristic of confined deflagration to detonation transition. A single-phase state variable theory is adopted in contrast to a two-phase axiomatic mixture theory. The ability of the porous material to compact is treated as an endothermic process. Reaction is treated as an exothermic process. The algebraic (Rankine-Hugoniot) steady wave analysis is given for inert compaction waves and steady detonation waves in a piston supported configuration, typical of the experiments carried out in porous HMX. A structure analysis of the steady compaction wave is given. Numerical simulations of deflagration to detonation are carried out for parameters that describe an HMX-like material and compared with the experiments. The simple model predicts the high density plug that is observed in the experiments and suggests that the leading front of the plug is a secondary compaction wave. A shock to detonation transition is also numerically simulated.

  7. Simplified modeling of transition to detonation in porous energetic materials

    SciTech Connect

    Stewart, D.S. ); Asay, B.W. ); Prasad, K. )

    1994-07-01

    A simplified model that can predict the transitions from compaction to detonation and shock to detonation is given with the aim of describing experiments in beds of porous HMX. In the case of compaction to detonation, the energy of early impact generates a slowly moving, convective-reactive deflagration that expands near the piston face and evolves in a manner that is characteristic of confined deflagration to detonation transition. A single-phase state variable theory is adopted in contrast to a two-phase axiomatic mixture theory. The ability of the porous material to compact is treated as an endothermic process. Reaction is treated as an exothermic process. The algebraic (Rankine--Hugoniot) steady wave analysis is given for inert compaction waves and steady detonation waves in a piston supported configuration, typical of the experiments carried out in porous HMX. A structure analysis of the steady compaction wave is given. Numerical simulations of deflagration to detonation are carried out for parameters that describe an HMX-like material and compared with the experiments. The simple model predicts the high density plug that is observed in the experiments and suggests that the leading front of the plug is a secondary compaction wave. A shock to detonation transition is also numerically simulated.

  8. Computational Modeling of Ultrafast Pulse Propagation in Nonlinear Optical Materials

    NASA Technical Reports Server (NTRS)

    Goorjian, Peter M.; Agrawal, Govind P.; Kwak, Dochan (Technical Monitor)

    1996-01-01

    There is an emerging technology of photonic (or optoelectronic) integrated circuits (PICs or OEICs). In PICs, optical and electronic components are grown together on the same chip. rib build such devices and subsystems, one needs to model the entire chip. Accurate computer modeling of electromagnetic wave propagation in semiconductors is necessary for the successful development of PICs. More specifically, these computer codes would enable the modeling of such devices, including their subsystems, such as semiconductor lasers and semiconductor amplifiers in which there is femtosecond pulse propagation. Here, the computer simulations are made by solving the full vector, nonlinear, Maxwell's equations, coupled with the semiconductor Bloch equations, without any approximations. The carrier is retained in the description of the optical pulse, (i.e. the envelope approximation is not made in the Maxwell's equations), and the rotating wave approximation is not made in the Bloch equations. These coupled equations are solved to simulate the propagation of femtosecond optical pulses in semiconductor materials. The simulations describe the dynamics of the optical pulses, as well as the interband and intraband.

  9. Emissivity measurements and modeling of silicon related materials and structures

    NASA Astrophysics Data System (ADS)

    Abedrabbo, Sufian M.

    The objective of this dissertation is to investigate the major issues concerning applications of pyrometry for applications in rapid thermal processing (RTP) of silicon related materials. The research highlights of this work are: (I) Establishment of spectral emissometry as a novel, reliable and reproducible technique for: (1) Determination of wavelength and temperature dependent reflectivity, transmissivity, emissivity and temperature, simultaneously, of silicon related materials and structures. The emissometer operates in the wavelength range of 1-20μm and temperature range of 300-1200K. (2) The analysis of the influence of morphological effects on the radiative properties by measurement of (a) front-smooth incidence versus backside-rough incidence of single-side polished silicon wafers and (b) single versus double-side polished wafers. This is the first time in the literature that such a study is devoted to detect differences in the optical properties of the same sample. Attempts have been made to verify the Vandenabeele-Maex one-parameter model against the experimentally obtained optical properties for rough surfaces. The model has been proven to be inaccurate and inadequate for simulating the measured properties. (II) Establishment of methodologies and schemes for deconvolution of the measured optical properties to yield the fundamental constants such as absorption coefficient /alpha. Effects of wavelength, temperature, the total available free carriers both by doping and thermal generation and doping types have been considered in the deconvolution process. Comparisons have been sought with the available knowledge of α in the literature by the extensive use of the Multi-Rad model. This is a state of the art model that has been developed by MIT/SEMATECH. (III) The first detailed investigation of the radiative properties of SIMOX has been performed. (IV) The first detailed experimental measurements of the radiative properties of Si3N4 have been performed. The

  10. Advances in design and modeling of porous materials

    NASA Astrophysics Data System (ADS)

    Ayral, André; Calas-Etienne, Sylvie; Coasne, Benoit; Deratani, André; Evstratov, Alexis; Galarneau, Anne; Grande, Daniel; Hureau, Matthieu; Jobic, Hervé; Morlay, Catherine; Parmentier, Julien; Prelot, Bénédicte; Rossignol, Sylvie; Simon-Masseron, Angélique; Thibault-Starzyk, Frédéric

    2015-07-01

    This special issue of the European Physical Journal Special Topics is dedicated to selected papers from the symposium "High surface area porous and granular materials" organized in the frame of the conference "Matériaux 2014", held on November 24-28, 2014 in Montpellier, France. Porous materials and granular materials gather a wide variety of heterogeneous, isotropic or anisotropic media made of inorganic, organic or hybrid solid skeletons, with open or closed porosity, and pore sizes ranging from the centimeter scale to the sub-nanometer scale. Their technological and industrial applications cover numerous areas from building and civil engineering to microelectronics, including also metallurgy, chemistry, health, waste water and gas effluent treatment. Many emerging processes related to environmental protection and sustainable development also rely on this class of materials. Their functional properties are related to specific transfer mechanisms (matter, heat, radiation, electrical charge), to pore surface chemistry (exchange, adsorption, heterogeneous catalysis) and to retention inside confined volumes (storage, separation, exchange, controlled release). The development of innovative synthesis, shaping, characterization and modeling approaches enables the design of advanced materials with enhanced functional performance. The papers collected in this special issue offer a good overview of the state-of-the-art and science of these complex media. We would like to thank all the speakers and participants for their contribution to the success of the symposium. We also express our gratitude to the organization committee of "Matériaux 2014". We finally thank the reviewers and the staff of the European Physical Journal Special Topics who made the publication of this special issue possible.

  11. Phase-Field Crystal Modeling of Polycrystalline Materials

    NASA Astrophysics Data System (ADS)

    Adland, Ari Joel

    In this thesis, we use and further develop the phase-field crystal (PFC) method derived from classical density functional theory to investigate polycyrstalline materials. The PFC method resolves atomistic scale processes by tracking the evolution of the local time averaged crystal density field, thereby naturally describing dislocations and grian boundaries (GBs), but with a phenomenological incorporation of vacancy diffusion that accesses long diffusive time scales beyond the reach of MD simulations. We use the PFC method to investigate two technologically important classes of polycrystalline materials whose properties are strongly influenced by GB equilibrium and non-equilibrium properties. The first are structural polycyrstalline materials such as nickel based superalloys used for turbine blades. Those alloys can develop large defects known as "hot tears'' due to the lack of complete crystal cohesion and strain localization during the late stages of solidification. We investigate the equilibrium structure of symmetric tilt GBs at high homologous temperatures and identify a wide range of misorientation that leads to the formation of nanometer-thick intergranular films with liquid like properties. The phase transition character of this "GB premelting'' phenomenon is investigated through the quantitative computation of a disjoining thermodynamic potential in both pure materials and alloys, using body-centered-cubic Fe as a model system. The analysis of this potential sheds light on the physical origin of attractive and repulsive forces that promote and suppress crystal cohesion, respectively, and are found to be strongly affected by solute addition. Our equilibrium studies also reveal the existence of novel structural transitions of low angle GBs driven by the pairing of dislocations with both screw and edge character. Non-equilibrium PFC simulations in turn characterize the response of GBs to an applied shear stress, showing that intergranular liquid-like films

  12. Modeling, simulation and experimental verification of constitutive models for energetic materials

    SciTech Connect

    Haberman, K.S.; Bennett, J.G.; Assay, B.W.

    1997-09-01

    Simulation of the complete response of components and systems composed of energetic materials, such as PBX-9501 is important in the determination of the safety of various explosive systems. For example, predicting the correct state of stress, rate of deformation and temperature during penetration is essential in the prediction of ignition. Such simulation requires accurate constitutive models. These models must also be computationally efficient to enable analysis of large scale three dimensional problems using explicit lagrangian finite element codes such as DYNA3D. However, to be of maximum utility, these predictions must be validated against robust dynamic experiments. In this paper, the authors report comparisons between experimental and predicted displacement fields in PBX-9501 during dynamic deformation, and describe the modeling approach. The predictions used Visco-SCRAM and the Generalized Method of Cells which have been implemented into DYNA3D. The experimental data were obtained using laser-induced fluorescence speckle photography. Results from this study have lead to more accurate models and have also guided further experimental work.

  13. Toward sustainable material usage: evaluating the importance of market motivated agency in modeling material flows.

    PubMed

    Gaustad, Gabrielle; Olivetti, Elsa; Kirchain, Randolph

    2011-05-01

    Increasing recycling will be a key strategy for moving toward sustainable materials usage. There are many barriers to increasing recycling, including quality issues in the scrap stream. Repeated recycling can compound this problem through the accumulation of tramp elements over time. This paper explores the importance of capturing recycler decision-making in accurately modeling accumulation and the value of technologies intended to mitigate it. A method was developed combining dynamic material flow analysis with allocation of those materials into production portfolios using blending models. Using this methodology, three scrap allocation methods were explored in the context of a case study of aluminum use: scrap pooling, pseudoclosed loop, and market-based. Results from this case analysis suggest that market-driven decisions and upgrading technologies can partially mitigate the negative impact of accumulation on scrap utilization, thereby increasing scrap use and reducing greenhouse gas emissions. A market-based allocation method for modeling material flows suggests a higher value for upgrading strategies compared to a pseudoclosed loop or pooling allocation method for the scenarios explored. PMID:21438601

  14. Predictive modeling of terrestrial radiation exposure from geologic materials

    NASA Astrophysics Data System (ADS)

    Haber, Daniel A.

    Aerial gamma ray surveys are an important tool for national security, scientific, and industrial interests in determining locations of both anthropogenic and natural sources of radioactivity. There is a relationship between radioactivity and geology and in the past this relationship has been used to predict geology from an aerial survey. The purpose of this project is to develop a method to predict the radiologic exposure rate of the geologic materials in an area by creating a model using geologic data, images from the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER), geochemical data, and pre-existing low spatial resolution aerial surveys from the National Uranium Resource Evaluation (NURE) Survey. Using these data, geospatial areas, referred to as background radiation units, homogenous in terms of K, U, and Th are defined and the gamma ray exposure rate is predicted. The prediction is compared to data collected via detailed aerial survey by our partner National Security Technologies, LLC (NSTec), allowing for the refinement of the technique. High resolution radiation exposure rate models have been developed for two study areas in Southern Nevada that include the alluvium on the western shore of Lake Mohave, and Government Wash north of Lake Mead; both of these areas are arid with little soil moisture and vegetation. We determined that by using geologic units to define radiation background units of exposed bedrock and ASTER visualizations to subdivide radiation background units of alluvium, regions of homogeneous geochemistry can be defined allowing for the exposure rate to be predicted. Soil and rock samples have been collected at Government Wash and Lake Mohave as well as a third site near Cameron, Arizona. K, U, and Th concentrations of these samples have been determined using inductively coupled mass spectrometry (ICP-MS) and laboratory counting using radiation detection equipment. In addition, many sample locations also have

  15. Predictive Multiscale Modeling of Nanocellulose Based Materials and Systems

    NASA Astrophysics Data System (ADS)

    Kovalenko, Andriy

    2014-08-01

    Cellulose Nanocrysals (CNC) is a renewable biodegradable biopolymer with outstanding mechanical properties made from highly abundant natural source, and therefore is very attractive as reinforcing additive to replace petroleum-based plastics in biocomposite materials, foams, and gels. Large-scale applications of CNC are currently limited due to its low solubility in non-polar organic solvents used in existing polymerization technologies. The solvation properties of CNC can be improved by chemical modification of its surface. Development of effective surface modifications has been rather slow because extensive chemical modifications destabilize the hydrogen bonding network of cellulose and deteriorate the mechanical properties of CNC. We employ predictive multiscale theory, modeling, and simulation to gain a fundamental insight into the effect of CNC surface modifications on hydrogen bonding, CNC crystallinity, solvation thermodynamics, and CNC compatibilization with the existing polymerization technologies, so as to rationally design green nanomaterials with improved solubility in non-polar solvents, controlled liquid crystal ordering and optimized extrusion properties. An essential part of this multiscale modeling approach is the statistical- mechanical 3D-RISM-KH molecular theory of solvation, coupled with quantum mechanics, molecular mechanics, and multistep molecular dynamics simulation. The 3D-RISM-KH theory provides predictive modeling of both polar and non-polar solvents, solvent mixtures, and electrolyte solutions in a wide range of concentrations and thermodynamic states. It properly accounts for effective interactions in solution such as steric effects, hydrophobicity and hydrophilicity, hydrogen bonding, salt bridges, buffer, co-solvent, and successfully predicts solvation effects and processes in bulk liquids, solvation layers at solid surface, and in pockets and other inner spaces of macromolecules and supramolecular assemblies. This methodology

  16. Computational modelling of Er(3+): Garnet laser materials

    NASA Technical Reports Server (NTRS)

    Spangler, Lee H.

    1994-01-01

    The Er(3+) ion has attracted a lot of interest for four reasons: (1) Its (4)I(sub 13/2) yields (4)I(sub 15/2) transition lases in the eyesafe region near 1.5 micron; (2) the (4)I(sub 13/2) transition lases near 2.8 micron, an important wavelength for surgical purposes; (3) it displays surprisingly efficient upconversion with lasing observed at 1.7, 1.2, 0.85, 0.56, 0.55, and 0.47 micron following 1.5 micron pumping; and (4) it has absorption bands at 0.96 and 0.81 micron and thus can be diode pumped. However, properties desirable for upconversion reduce the efficiency of 1.5 and 3 micron laser operation and vice versa. Since all of the processes are influenced by the host via the crystal field induced stark splittings in the Er levels, this project undertook modelling of the host influence on the Er lasinng behavior. While growth and measurement of all ten Er(3+) doped garnets is the surest way of identifying hosts which maximize upconversion (or conversly, 1.5 and 3 micron performance), it is also expensive - costing approximately $10,000/material or approximately $100,000 for the materials computationally investigated here. The calculations were performed using a quantum mechanical point charge model developed by Clyde Morrison at Harry Diamond Laboratories. The programs were used to fit the Er:YAG experimental energy levels so that the crystal field parameters, B(sub nm) could be extracted. From these radial factors, rho (sub n) were determined for Er(3+) in garnets. These, in combination with crystal field components, Anm, available from X-ray data, were used to predict energy levels for Er in the other nine garnet hosts. The levels in Er:YAG were fit with an rms error of 12.2/cm over a 22,000/cm range. Predicted levels for two other garnets for which literature values were available had rms errors of less than 17/cm , showing the calculations to be reliable. Based on resonances between pairs of calculated stark levels, the model predicts GSGG as the best host

  17. Fabrication, Characterization and Modeling of Functionally Graded Materials

    NASA Astrophysics Data System (ADS)

    Lee, Po-Hua

    In the past few decades, a number of theoretical and experimental studies for design, fabrication and performance analysis of solar panel systems (photovoltaic/thermal systems) have been documented. The existing literature shows that the use of solar energy provides a promising solution to alleviate the shortage of natural resources and the environmental pollution associated with electricity generation. A hybrid solar panel has been invented to integrate photovoltaic (PV) cells onto a substrate through a functionally graded material (FGM) with water tubes cast inside, through which water flow serves as both a heat sink and a solar heat collector. Due to the unique and graded material properties of FGMs, this novel design not only supplies efficient thermal harvest and electrical production, but also provides benefits such as structural integrity and material efficiency. In this work, a sedimentation method has been used to fabricate aluminum (Al) and high-density polyethylene (HDPE) FGMs. The size effect of aluminum powder on the material gradation along the depth direction is investigated. Aluminum powder or the mixture of Al and HDPE powder is thoroughly mixed and uniformly dispersed in ethanol and then subjected to sedimentation. During the sedimentation process, the concentration of Al and HDPE particles temporally and spatially changes in the depth direction due to the non-uniform motion of particles; this change further affects the effective viscosity of the suspension and thus changes the drag force of particles. A Stokes' law based model is developed to simulate the sedimentation process, demonstrate the effect of manufacturing parameters on sedimentation, and predict the graded microstructure of deposition in the depth direction. In order to improve the modeling for sedimentation behavior of particles, the Eshelby's equivalent inclusion method (EIM) is presented to determine the interaction between particles, which is not considered in a Stokes' law based

  18. Modelling and control of robotic arms fabricated from orthotropic materials

    NASA Astrophysics Data System (ADS)

    Krishnamurthy, K.; Chandrashekhara, K.; Roy, S.

    1989-05-01

    A dynamic model for single-link robotic manipulators fabricated from orthotropic composite materials is presented. The equations of motion are derived using Hamilton's principle and include the coupling between the rigid body motion and elastic motion. An optimal controller is designed for rest-to-rest maneuvers without large starting or stopping transients and with minimum residual vibration. Results presented for aluminum, steel, graphite/epoxy, and boron/epoxy indicate that the motion induced vibration is significantly less for the composite robotic arms, and that substantial savings in energy are achieved. Furthermore, it was seen that the magnitude of the control spillover effects, an issue of great concern in designing control systems for flexible structures, was very small for the composite robotic arms.

  19. Heat transfer model for cw laser material processing

    SciTech Connect

    Mazumder, J.; Steen, W.M.

    1980-02-01

    A three-dimensional heat transfer model for laser material processing with a moving Gaussian heat source is developed using finite difference numerical techniques. In order to develop the model, the process is physically defined as follows: A laser beam, having a defined power distribution, strikes the surface of an opaque substrate of infinite length but finite width and depth moving with a uniform velocity in the positive x direction (along the length). The incident radiation is partly reflected and partly absorbed according to the value of the reflectivity. The reflectivity is considered to be zero at any surface point where the temperature exceeds the boiling point. This is because a ''keyhole'' is considered to have formed which will act as a black body. Some of the absorbed energy is lost by reradiation and convection from both the upper and lower surfaces while the rest is conducted into the substrate. That part of the incident radiant power which falls on a keyhole is considered to pass into the keyhole losing some power by absorption and reflection from the plasma within the keyhole as described by a Beer Lambert absorption coefficient. Matrix points within the keyhole are considered as part of the solid conduction network, but operating at fictitiously high temperatures. The convective heat transfer coefficient is enhanced to allow for a concentric gas jet on the upper surface as used for shielding in welding and surface treatment, but not cutting. The system is considered to be in a quasi-steady-state condition in that the thermal profile is considered steady relative to the position of the laser beam. The advantages of this method of calculation over others are discussed together with comparisons between the model predictions and experiments in laser welding, laser arc augmented welding, laser surface treatment, and laser glazing.

  20. Two-phase viscous modeling of compaction of granular materials

    NASA Astrophysics Data System (ADS)

    Powers, Joseph M.

    2004-08-01

    An inviscid model for deflagration-to-detonation transition in granular energetic materials is extended by addition of explicit intraphase momenta and energy diffusion so as to (1) enable the use of a straightforward numerical scheme, (2) avoid prediction of structures with smaller length scales than the component grains, and (3) have a model prepared to describe long time scale transients that are present in some slow processes which can lead to detonation. The model is shown to be parabolic, frame invariant, and dissipative. Consideration of the characteristics for cases with and without intraphase diffusion indicate what boundary conditions are necessary for a well posed problem. A simple numerical method, based on a method of lines applied to the nonconservative form of the equations, is shown to predict convergence at the proper rate to unique solutions which agree well with known solutions for an unsteady inviscid shock tube and a steady piston-driven viscous shock. A series of simulations of inert piston-driven subsonic compaction waves in which the additional mechanisms of interphase compaction, drag, and heat transfer are systematically introduced at an order of magnitude suggested by experiments reveals that interphase drag and heat transfer equilibrate velocities and temperatures, and that compaction equilibrates solid and configurational stresses. At higher piston velocities, supersonic shock and compaction waves are induced; comparison of predictions with and without viscosity demonstrate some of the computational advantages of explicit inclusion of diffusion. The local dissipation rates for each mechanism are quantified, and it is seen that dissipation due to compaction dominates that due to intraphase and interphase transport of linear momenta and energy, suggesting that compaction is the key mechanism in inducing the transition to detonation in piston-driven experiments.

  1. Solidification modeling of a spiral casting to determine material fluidity

    SciTech Connect

    Ahuja, S.; Domanus, H.M.; Schmitt, R.C.; Chuzhoy, L.; Grabel, J.V.

    1994-02-01

    In casting, fluidity is the measure of the distance a metal can flow in a channel before being stopped by solidification. During mold filling, the metal loses heat to the surrounding mold, thereby cooling and becoming more viscous until the leading portion solidifies and no further flow is possible. A coupled heat-transfer and fluid-flow modeling of a spiral, involving the use of thermophysical properties to determine material fluidity, has been conducted. Fluidity experiments were performed by Caterpillar; several spiral test castings were poured. Simulations of these experiments utilized the Casting Process Simulator (CaPS) software developed at Argonne National Laboratory. Two types of spiral geometries with different assumptions were considered: (1) a two-dimensional laterally stretched spiral and (2) a three-dimensional lateral spiral.The computed extent of mold filling is in good agreement with the experimental results. Time required by the metal/gas interface to attain specific positions in the spiral arm also compared favorably with the experimental results. The influence of process variables, especially pour time, is discussed. The CaPS software has been used as a computational tool to investigate the validity of the dimensionality assumptions and to evaluate the ability of CaPS to model fluidity adequately.

  2. Solidification modeling of a spiral casting to determine material fluidity

    SciTech Connect

    Ahuja, S.; Domanus, H.M.; Schmitt, R.C.; Chuzhoy, L.; Grabel, J.V.

    1993-11-01

    In casting, fluidity is the measure of the distance a metal can flow in a channel before being stopped by solidification. During mold filling, the metal loses heat to the surrounding mold, thereby cooling and becoming more viscous until the leading portion solidifies and no further flow is possible. A coupled heat-transfer and fluid-flow modeling of a spiral, involving the use of thermophysical properties to determine material fluidity, has been conducted. Fluidity experiments were performed by Caterpillar; several spiral test castings were poured. Simulations of these experiments utilized the Casting Process Simulator (CAPS) software developed at Argonne National Laboratory. Two types of two dimensional spiral geometries with different assumptions were considered: (1) a 2-D laterally stretched spiral and (2) a 3-D lateral spiral. Computed mold filling is in good agreement with experiment. Time required by metal/gas interface to attain specific positions in the spiral arm also compares favorably with the experiment. Influence of process variables, especially pour time, is discussed. CAPS software was used to investigate validity of dimensionality assumptions and to evaluate ability of CAPS to model fluidity adequately.

  3. Continuum Modeling of Secondary Rheology in Dense Granular Materials

    NASA Astrophysics Data System (ADS)

    Henann, David L.; Kamrin, Ken

    2014-10-01

    Recent dense granular flow experiments have shown that shear deformation in one region of a granular medium fluidizes its entirety, including regions far from the sheared zone, effectively erasing the yield condition everywhere. This enables slow creep deformation to occur when an external force is applied to a probe in the nominally static regions of the material. The apparent change in rheology induced by far-away motion is termed the "secondary rheology," and a theoretical rationalization of this phenomenon is needed. Recently, a new nonlocal granular rheology was successfully used to predict steady granular flow fields, including grain-size-dependent shear-band widths in a wide variety of flow configurations. We show that the nonlocal fluidity model is also capable of capturing secondary rheology. Specifically, we explore creep of a circular intruder in a two-dimensional annular Couette cell and show that the model captures all salient features observed in experiments, including both the rate-independent nature of creep for sufficiently slow driving rates and the faster-than-linear increase in the creep speed with the force applied to the intruder.

  4. FEMA: a Finite Element Model of Material Transport through Aquifers

    SciTech Connect

    Yeh, G.T.; Huff, D.D.

    1985-01-01

    This report documents the construction, verification, and demonstration of a Finite Element Model of Material Transport through Aquifers (FEMA). The particular features of FEMA are its versatility and flexibility to deal with as many real-world problems as possible. Mechanisms included in FEMA are: carrier fluid advection, hydrodynamic dispersion and molecular diffusion, radioactive decay, sorption, source/sinks, and degradation due to biological, chemical as well as physical processes. Three optional sorption models are embodied in FEMA. These are linear isotherm and Freundlich and Langmuir nonlinear isotherms. Point as well as distributed source/sinks are included to represent artificial injection/withdrawals and natural infiltration of precipitation. All source/sinks can be transient or steady state. Prescribed concentration on the Dirichlet boundary, given gradient on the Neumann boundary segment, and flux at each Cauchy boundary segment can vary independently of each other. The aquifer may consist of as many formations as desired. Either completely confined or completely unconfined or partially confined and partially unconfined aquifers can be dealt with effectively. FEMA also includes transient leakage to or from the aquifer of interest through confining beds from or to aquifers lying below and/or above.

  5. A Model of Research Paper Writing Instructional Materials for Academic Writing Course: "Needs & Documents Analysis and Model Design"

    ERIC Educational Resources Information Center

    Ghufron, M. Ali; Saleh, Mursid; Warsono; Sofwan, Ahmad

    2016-01-01

    This study aimed at designing a model of instructional materials for Academic Writing Course focusing on research paper writing. The model was designed based on the Curriculum at the English Education Study Program, Faculty of Language and Art Education of IKIP PGRI Bojonegoro, East Java, Indonesia. This model was developed in order to improve…

  6. Multiscale modelling of charge transport in organic electronic materials

    NASA Astrophysics Data System (ADS)

    Nelson, Jenny

    2010-03-01

    Charge transport in disordered organic semiconductors is controlled by a complex combination of phenomena that span a range of length and time scales. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. In this presentation we will show how a set of computational methods, namely molecular modelling methods to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport can be used to reproduce experimental charge mobilities with few or no fitting parameters. Using case studies, we will show how such simulations can explain the relative values of electron and hole mobility and the effects of grain size, side chains and polymer molecular weight on charge mobility. Although currently applied to material systems of relatively high symmetry or well defined structure, this approach can be developed to address more complex systems such as multicomponent solids and conjugated polymers.

  7. Towards CFD modeling of turbulent pipeline material transportation

    NASA Astrophysics Data System (ADS)

    Shahirpour, Amir; Herzog, Nicoleta; Egbers, Cristoph

    2013-04-01

    Safe and financially efficient pipeline transportation of carbon dioxide is a critical issue in the developing field of the CCS Technology. In this part of the process, carbon dioxide is transported via pipes with diameter of 1.5 m and entry pressure of 150 bar, with Reynolds number of 107 and viscosity of 8×10(-5) Pa.s as dense fluid [1]. Presence of large and small scale structures in the pipeline, high Reynolds numbers at which CO2 should be transferred, and 3 dimensional turbulence caused by local geometrical modifications, increase the importance of simulation of turbulent material transport through the individual components of the CO2 chain process. In this study, incompressible turbulent channel flow and pipe flow have been modeled using OpenFoam, an open source CFD software. In the first step, simulation of a turbulent channel flow has been considered using LES for shear Reynolds number of 395. A simple geometry has been chosen with cyclic fluid inlet and outlet boundary conditions to simulate a fully developed flow. The mesh is gradually refined towards the wall to provide values close enough to the wall for the wall coordinate (y+). Grid resolution study has been conducted for One-Equation model. The accuracy of the results is analyzed with respect to the grid smoothness in order to reach an optimized resolution for carrying out the next simulations. Furthermore, three LES models, One-Equation, Smagorinsky and Dynamic Smagorinsky are applied for the grid resolution of (60 × 100 × 80) in (x, y, z) directions. The results are then validated with reference to the DNS carried out by Moser et al.[2] for the similar geometry using logarithmic velocity profile (U+) and Reynolds stress tensor components. In the second step the similar flow is modeled using Reynolds averaged method. Several RANS models, like K-epsilon and Launder-Reece-Rodi are applied and validated against DNS and LES results in a similar fashion. In the most recent step, it has been intended

  8. Digital Learning Material for Model Building in Molecular Biology

    ERIC Educational Resources Information Center

    Aegerter-Wilmsen, Tinri; Janssen, Fred; Hartog, Rob; Bisseling, Ton

    2005-01-01

    Building models to describe processes forms an essential part of molecular biology research. However, in molecular biology curricula little attention is generally being paid to the development of this skill. In order to provide students the opportunity to improve their model building skills, we decided to develop a number of digital cases about…

  9. Modeling the thermal characteristics of masonry mortar containing recycled materials

    NASA Astrophysics Data System (ADS)

    Laney, Morgan Gretchen

    As the building industry in the United States rapidly expands, the reuse of recycled demolition waste aggregates is becoming increasingly more important. Currently, the building industry is the largest consumer of natural resources. The constant use of raw virgin aggregate is resulting in depleting resources, lack of space for landfills, increasing costs, and heightened levels of pollution. The use of these recycled aggregates in building envelopes and the study of thermal properties are becoming a popular area of research in order to improve building energy usage. The construction of Zero Energy Buildings (ZEB) is encouraged by the United States government as a result of the unresolved finite resources and environmental pollution. The focus of this research is on the impact of using recycled demolition waste aggregates on thermal properties, including specific heat capacity and thermal conductivity, in masonry mortar applications. The new forms of aggregate were analyzed for efficiency and practical utilization in construction in seven locations across the United States by embedding the new material into the building envelope of a strip mall mercantile build model from the National Renewable Energy Laboratory (NREL) in the EnergyPlus Building Energy Simulation Program (BESP). It was determined that the recycled aggregate mortar mixtures performed as well as or better than the traditional mortar mix. Opportunities for future research in recycled aggregate mortar mixtures exist in a regional analysis, a regional recycled aggregate cost analysis, and a life cycled cost analysis (LCCA).

  10. Efficient material flow in mixed model assembly lines.

    PubMed

    Alnahhal, Mohammed; Noche, Bernd

    2013-01-01

    In this study, material flow from decentralized supermarkets to stations in mixed model assembly lines using tow (tugger) trains is investigated. Train routing, scheduling, and loading problems are investigated in parallel to minimize the number of trains, variability in loading and in routes lengths, and line-side inventory holding costs. The general framework for solving these problems in parallel contains analytical equations, Dynamic Programming (DP), and Mixed Integer Programming (MIP). Matlab in conjunction with LP-solve software was used to formulate the problem. An example was presented to explain the idea. Results which were obtained in very short CPU time showed the effect of using time buffer among routes on the feasible space and on the optimal solution. Results also showed the effect of the objective, concerning reducing the variability in loading, on the results of routing, scheduling, and loading. Moreover, results showed the importance of considering the maximum line-side inventory beside the capacity of the train in the same time in finding the optimal solution. PMID:24024101

  11. Charge transport model to predict intrinsic reliability for dielectric materials

    SciTech Connect

    Ogden, Sean P.; Borja, Juan; Plawsky, Joel L. Gill, William N.; Lu, T.-M.; Yeap, Kong Boon

    2015-09-28

    Several lifetime models, mostly empirical in nature, are used to predict reliability for low-k dielectrics used in integrated circuits. There is a dispute over which model provides the most accurate prediction for device lifetime at operating conditions. As a result, there is a need to transition from the use of these largely empirical models to one built entirely on theory. Therefore, a charge transport model was developed to predict the device lifetime of low-k interconnect systems. The model is based on electron transport and donor-type defect formation. Breakdown occurs when a critical defect concentration accumulates, resulting in electron tunneling and the emptying of positively charged traps. The enhanced local electric field lowers the barrier for electron injection into the dielectric, causing a positive feedforward failure. The charge transport model is able to replicate experimental I-V and I-t curves, capturing the current decay at early stress times and the rapid current increase at failure. The model is based on field-driven and current-driven failure mechanisms and uses a minimal number of parameters. All the parameters have some theoretical basis or have been measured experimentally and are not directly used to fit the slope of the time-to-failure versus applied field curve. Despite this simplicity, the model is able to accurately predict device lifetime for three different sources of experimental data. The simulation's predictions at low fields and very long lifetimes show that the use of a single empirical model can lead to inaccuracies in device reliability.

  12. Charge transport model to predict intrinsic reliability for dielectric materials

    NASA Astrophysics Data System (ADS)

    Ogden, Sean P.; Borja, Juan; Plawsky, Joel L.; Lu, T.-M.; Yeap, Kong Boon; Gill, William N.

    2015-09-01

    Several lifetime models, mostly empirical in nature, are used to predict reliability for low-k dielectrics used in integrated circuits. There is a dispute over which model provides the most accurate prediction for device lifetime at operating conditions. As a result, there is a need to transition from the use of these largely empirical models to one built entirely on theory. Therefore, a charge transport model was developed to predict the device lifetime of low-k interconnect systems. The model is based on electron transport and donor-type defect formation. Breakdown occurs when a critical defect concentration accumulates, resulting in electron tunneling and the emptying of positively charged traps. The enhanced local electric field lowers the barrier for electron injection into the dielectric, causing a positive feedforward failure. The charge transport model is able to replicate experimental I-V and I-t curves, capturing the current decay at early stress times and the rapid current increase at failure. The model is based on field-driven and current-driven failure mechanisms and uses a minimal number of parameters. All the parameters have some theoretical basis or have been measured experimentally and are not directly used to fit the slope of the time-to-failure versus applied field curve. Despite this simplicity, the model is able to accurately predict device lifetime for three different sources of experimental data. The simulation's predictions at low fields and very long lifetimes show that the use of a single empirical model can lead to inaccuracies in device reliability.

  13. Application for managing model-based material properties for simulation-based engineering

    DOEpatents

    Hoffman, Edward L.

    2009-03-03

    An application for generating a property set associated with a constitutive model of a material includes a first program module adapted to receive test data associated with the material and to extract loading conditions from the test data. A material model driver is adapted to receive the loading conditions and a property set and operable in response to the loading conditions and the property set to generate a model response for the material. A numerical optimization module is adapted to receive the test data and the model response and operable in response to the test data and the model response to generate the property set.

  14. Probabilistic Multi-Factor Interaction Model for Complex Material Behavior

    NASA Technical Reports Server (NTRS)

    Abumeri, Galib H.; Chamis, Christos C.

    2010-01-01

    Complex material behavior is represented by a single equation of product form to account for interaction among the various factors. The factors are selected by the physics of the problem and the environment that the model is to represent. For example, different factors will be required for each to represent temperature, moisture, erosion, corrosion, etc. It is important that the equation represent the physics of the behavior in its entirety accurately. The Multi-Factor Interaction Model (MFIM) is used to evaluate the divot weight (foam weight ejected) from the external launch tanks. The multi-factor has sufficient degrees of freedom to evaluate a large number of factors that may contribute to the divot ejection. It also accommodates all interactions by its product form. Each factor has an exponent that satisfies only two points - the initial and final points. The exponent describes a monotonic path from the initial condition to the final. The exponent values are selected so that the described path makes sense in the absence of experimental data. In the present investigation, the data used were obtained by testing simulated specimens in launching conditions. Results show that the MFIM is an effective method of describing the divot weight ejected under the conditions investigated. The problem lies in how to represent the divot weight with a single equation. A unique solution to this problem is a multi-factor equation of product form. Each factor is of the following form (1 xi/xf)ei, where xi is the initial value, usually at ambient conditions, xf the final value, and ei the exponent that makes the curve represented unimodal that meets the initial and final values. The exponents are either evaluated by test data or by technical judgment. A minor disadvantage may be the selection of exponents in the absence of any empirical data. This form has been used successfully in describing the foam ejected in simulated space environmental conditions. Seven factors were required

  15. Material Models Used to Predict Spring-in of Composite Elements: a Comparative Study

    NASA Astrophysics Data System (ADS)

    Galińska, Anna

    2016-08-01

    There have been several approaches used in the modelling of the process-induced deformations of composite parts developed so far. The most universal and most frequently used approach is the FEM modelling. In the scope of the FEM modelling several material models have been used to model the composite behaviour. In the present work two of the most popular material models: elastic and CHILE (cure hardening instantaneous linear elastic) are used to model the spring-in deformations of composite specimens and a structure fragment. The elastic model is more effective, whereas the CHILE model is considered more accurate. The results of the models are compared with each other and with the measured deformations of the real composite parts. Such a comparison shows that both models allow to predict the deformations reasonably well and that there is little difference between their results. This leads to a conclusion that the use of the simpler elastic model is a valid engineering practice.

  16. Assessing Models of Public Understanding In ELSI Outreach Materials

    SciTech Connect

    Bruce V. Lewenstein, Ph.D.; Dominique Brossard, Ph.D.

    2006-03-01

    issues has been used in educational public settings to affect public understanding of science. After a theoretical background discussion, our approach is three-fold. First, we will provide an overview, a ?map? of DOE-funded of outreach programs within the overall ELSI context to identify the importance of the educational component, and to present the criteria we used to select relevant and representative case studies. Second, we will document the history of the case studies. Finally, we will explore an intertwined set of research questions: (1) To identify what we can expect such projects to accomplish -in other words to determine the goals that can reasonably be achieved by different types of outreach, (2) To point out how the case study approach could be useful for DOE-ELSI outreach as a whole, and (3) To use the case study approach as a basis to test theoretical models of science outreach in order to assess to what extent those models accord with real world outreach activities. For this last goal, we aim at identifying what practices among ELSI outreach activities contribute most to dissemination, or to participation, in other words in which cases outreach materials spark action in terms of public participation in decisions about scientific issues.

  17. Tunable polymeric sorbent materials for fractionation of model naphthenates.

    PubMed

    Mohamed, Mohamed H; Wilson, Lee D; Headley, John V

    2013-04-01

    The sorption properties are reported for several examples of single-component carboxylic acids representing naphthenic acids (NAs) with β-cyclodextrin (β-CD) based polyurethane sorbents. Seven single-component examples of NAs were chosen with variable z values, carbon number, and chemical structure as follows: 2-hexyldecanoic acid (z = 0 and C = 16; S1), n-caprylic acid (z = 0 and C = 8; S2), trans-4-pentylcyclohexanecarboxylic acid (z = -2 and C = 12; S3), 4-methylcyclohexanecarboxylic acid (z = -2 and C = 8; S4), dicyclohexylacetic acid (z = -4; C = 14; S5), 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid (z = -4; C = 14; S6), and lithocholic acid (z = -6; C = 24; S7). The copolymer sorbents were synthesized at three relative β-CD:diisocyanate mole ratios (i.e., 1:1, 1:2, and 1:3) using 4,4'-dicyclohexylmethane diisocyanate (CDI) and 4,4'-diphenylmethane diisocyanate (MDI). The sorption properties of the copolymer sorbents were characterized using equilibrium sorption isotherms in aqueous solution at pH 9.00 with electrospray ionization mass spectrometry. The equilibrium fraction of the unbound carboxylate anions was monitored in the aqueous phase. The sorption properties of the copolymer sorbents (i.e., Qm) were obtained from the Sips isotherm model. The Qm values generally decrease as the number of accessible β-CD inclusion sites in the copolymer framework decreases. The chemical structure of the adsorbates played an important role in their relative uptake, as evidenced by the adsorbate lipophilic surface area (LSA) and the involvement of hydrophobic effects. The copolymers exhibit molecular selective sorption of the single-component carboxylates in mixtures which suggests their application as sorbents for fractionation of mixtures of NAs. By comparison, granular activated carbon (GAC) and chitosan sorbents did not exhibit any significant molecular selective sorption relative to the copolymer materials; however, evidence of variable sorption capacity was

  18. Frequency Response of Synthetic Vocal Fold Models with Linear and Nonlinear Material Properties

    ERIC Educational Resources Information Center

    Shaw, Stephanie M.; Thomson, Scott L.; Dromey, Christopher; Smith, Simeon

    2012-01-01

    Purpose: The purpose of this study was to create synthetic vocal fold models with nonlinear stress-strain properties and to investigate the effect of linear versus nonlinear material properties on fundamental frequency (F[subscript 0]) during anterior-posterior stretching. Method: Three materially linear and 3 materially nonlinear models were…

  19. Thermal-capillary model for Czochralski growth of semiconductor materials

    NASA Technical Reports Server (NTRS)

    Derby, J. J.; Brown, R. A.

    1985-01-01

    The success of efficiently calculating the temperature field, crystal radius, melt mensicus, and melt/solid interface in the Czochralski crystal growth system by full finite-element solution of the government thermal-capillary model is demonstrated. The model predicts realistic response to changes in pull rate, melt volume, and the thermal field. The experimentally observed phenomena of interface flipping, bumping, and the difficulty maintaining steady-state growth as the melt depth decreases are explained by model results. These calculations will form the basis for the first quantitative picture of Cz crystal growth. The accurate depiction of the melt meniscus is important in calculating the crystal radius and solidification interface. The sensitivity of the results to the equilibrium growth angle place doubt on less sophisticated attempts to model the process without inclusion of the meniscus. Quantitative comparison with experiments should be possible once more representation of the radiation and view factors in the thermal system and the crucible are included. Extensions of the model in these directions are underway.

  20. Thermodynamic and rate variational formulation of models for inhomogeneous gradient materials with microstructure and application to phase field modeling

    NASA Astrophysics Data System (ADS)

    Gladkov, Svyatoslav; Svendsen, Bob

    2015-04-01

    In this work, thermodynamic models for the energetics and kinetics of inhomogeneous gradient materials with microstructure are formulated in the context of continuum thermodynamics and material theory. For simplicity, attention is restricted to isothermal conditions. The materials of interest here are characterized by (1) first- and second-order gradients of the deformation field and (2) a kinematic microstructure field and its gradient (e.g., in the sense of director, micromorphic or Cosserat microstructure). Material inhomogeneity takes the form of multiple phases and chemical constituents, modeled here with the help of corresponding phase fields. Invariance requirements together with the dissipation principle result in the reduced model field and constitutive relations. Special cases of these include the well-known Cahn-Hilliard and Ginzburg-Landau relations. In the last part of the work, initial boundary value problems for this class of materials are formulated with the help of rate variational methods.

  1. Analysis of forming characteristics of Ta EFP according to material model

    NASA Astrophysics Data System (ADS)

    Kim, H. J.; Yi, Y. S.; Park, L. J.

    2015-09-01

    This paper presents numerical analysis result of forming characteristics of Ta explosively formed penetrator (EFP) according to various material models and their values. Dynamic material properties of Ta were measured with static tensile testing machine and Hopkinson pressure bar tests. We used AUTODYN hydrodynamic code to simulate these phenomena. We used three material models, such as Von-Mises model, linear hardening model and Johnson-Cook model. We also compared the numerical results with the EFP forming test data. The numerical results show that material model and its parameter are so important to predict the shape of formed penetrator and Von-Mises model predicts the shape of the formed liner most well. We also analysed the influence of liner thickness on EFP formation using the verified numerical model.

  2. A computational library for multiscale modeling of material failure

    NASA Astrophysics Data System (ADS)

    Talebi, Hossein; Silani, Mohammad; Bordas, Stéphane P. A.; Kerfriden, Pierre; Rabczuk, Timon

    2014-05-01

    We present an open-source software framework called PERMIX for multiscale modeling and simulation of fracture in solids. The framework is an object oriented open-source effort written primarily in Fortran 2003 standard with Fortran/C++ interfaces to a number of other libraries such as LAMMPS, ABAQUS, LS-DYNA and GMSH. Fracture on the continuum level is modeled by the extended finite element method (XFEM). Using several novel or state of the art methods, the piece software handles semi-concurrent multiscale methods as well as concurrent multiscale methods for fracture, coupling two continuum domains or atomistic domains to continuum domains, respectively. The efficiency of our open-source software is shown through several simulations including a 3D crack modeling in clay nanocomposites, a semi-concurrent FE-FE coupling, a 3D Arlequin multiscale example and an MD-XFEM coupling for dynamic crack propagation.

  3. The anisotropic material constitutive models for the human cornea.

    PubMed

    Li, Long-yuan; Tighe, Brian

    2006-03-01

    This paper presents an anisotropic analysis model for the human cornea. The model is based on the assumption that the fibrils in the cornea are organised into lamellae, which may have preferential orientation along the superior-inferior and nasal-temporal directions, while the alignment of lamellae with different orientations is assumed to be random. Hence, the cornea can be regarded as a laminated composite shell. The constitutive equation describing the relationships between membrane forces, bending moments, and membrane strains, bending curvatures are derived. The influences of lamella orientations and the random alignment of lamellae on the stiffness coefficients of the constitutive equation are discussed. PMID:16426861

  4. Tunable polymeric sorbent materials for fractionation of model naphthenates.

    PubMed

    Mohamed, Mohamed H; Wilson, Lee D; Headley, John V

    2013-04-01

    The sorption properties are reported for several examples of single-component carboxylic acids representing naphthenic acids (NAs) with β-cyclodextrin (β-CD) based polyurethane sorbents. Seven single-component examples of NAs were chosen with variable z values, carbon number, and chemical structure as follows: 2-hexyldecanoic acid (z = 0 and C = 16; S1), n-caprylic acid (z = 0 and C = 8; S2), trans-4-pentylcyclohexanecarboxylic acid (z = -2 and C = 12; S3), 4-methylcyclohexanecarboxylic acid (z = -2 and C = 8; S4), dicyclohexylacetic acid (z = -4; C = 14; S5), 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid (z = -4; C = 14; S6), and lithocholic acid (z = -6; C = 24; S7). The copolymer sorbents were synthesized at three relative β-CD:diisocyanate mole ratios (i.e., 1:1, 1:2, and 1:3) using 4,4'-dicyclohexylmethane diisocyanate (CDI) and 4,4'-diphenylmethane diisocyanate (MDI). The sorption properties of the copolymer sorbents were characterized using equilibrium sorption isotherms in aqueous solution at pH 9.00 with electrospray ionization mass spectrometry. The equilibrium fraction of the unbound carboxylate anions was monitored in the aqueous phase. The sorption properties of the copolymer sorbents (i.e., Qm) were obtained from the Sips isotherm model. The Qm values generally decrease as the number of accessible β-CD inclusion sites in the copolymer framework decreases. The chemical structure of the adsorbates played an important role in their relative uptake, as evidenced by the adsorbate lipophilic surface area (LSA) and the involvement of hydrophobic effects. The copolymers exhibit molecular selective sorption of the single-component carboxylates in mixtures which suggests their application as sorbents for fractionation of mixtures of NAs. By comparison, granular activated carbon (GAC) and chitosan sorbents did not exhibit any significant molecular selective sorption relative to the copolymer materials; however, evidence of variable sorption capacity was

  5. Theoretical Development of an Orthotropic Elasto-Plastic Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Hoffarth, Canio; Harrington, Joseph; Subramanian, Rajan; Blankenhorn, Gunther

    2014-01-01

    The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites is becoming critical as these materials are gaining increased usage in the aerospace and automotive industries. While there are several composite material models currently available within LS-DYNA (Registered), there are several features that have been identified that could improve the predictive capability of a composite model. To address these needs, a combined plasticity and damage model suitable for use with both solid and shell elements is being developed and is being implemented into LS-DYNA as MAT_213. A key feature of the improved material model is the use of tabulated stress-strain data in a variety of coordinate directions to fully define the stress-strain response of the material. To date, the model development efforts have focused on creating the plasticity portion of the model. The Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic material model with a non-associative flow rule. The coefficients of the yield function, and the stresses to be used in both the yield function and the flow rule, are computed based on the input stress-strain curves using the effective plastic strain as the tracking variable. The coefficients in the flow rule are computed based on the obtained stress-strain data. The developed material model is suitable for implementation within LS-DYNA for use in analyzing the nonlinear response of polymer composites.

  6. Modeling of dual frequency liquid crystal materials and devices

    NASA Astrophysics Data System (ADS)

    Brimicombe, P. D.; Parry-Jones, L. A.; Elston, S. J.; Raynes, E. P.

    2005-11-01

    We present a director-based model of the dual frequency nature of liquid crystals based on a Debye-type relaxation of the permittivity in the direction parallel to the director. This relaxation is governed by a first order differential equation in terms of the polarization and electric field along the long axis. We demonstrate that this equation can be used as an extension to the well-known Eriksen-Leslie-Parodi theory. Since solution is in the time domain, the frequency response of the applied waveform need not be calculated. Consequently, the device response to arbitrary applied waveforms can be modeled. As an example, we present the switching response of a dual frequency addressed hybrid-aligned nematic cell, and suggest some optimization of the addressing scheme.

  7. Thermomechanics of damageable materials under diffusion: modelling and analysis

    NASA Astrophysics Data System (ADS)

    Roubíček, Tomáš; Tomassetti, Giuseppe

    2015-12-01

    We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat generation/consumption/transfer is considered. Damage is modelled as rate-independent. The applications include metal-hydrogen systems with metal/hydride phase transformation, poroelastic rocks, structural and ferro/para-magnetic phase transformation, water and heat transport in concrete, and if diffusion is neglected, plasticity with damage and viscoelasticity, etc. For the ensuing system of partial differential equations and inclusions, we prove existence of solutions by a carefully devised semi-implicit approximation scheme of the fractional-step type.

  8. Kinetic modelling of molecular hydrogen transport in microporous carbon materials.

    SciTech Connect

    Hankel, M.; Zhang, H.; Nguyen, T. X.; Bhatia, S. K.; Gray, S. K.; Smith, S. C.

    2011-01-01

    The proposal of kinetic molecular sieving of hydrogen isotopes is explored by employing statistical rate theory methods to describe the kinetics of molecular hydrogen transport in model microporous carbon structures. A Lennard-Jones atom-atom interaction potential is utilized for the description of the interactions between H{sub 2}/D{sub 2} and the carbon framework, while the requisite partition functions describing the thermal flux of molecules through the transition state are calculated quantum mechanically in view of the low temperatures involved in the proposed kinetic molecular sieving application. Predicted kinetic isotope effects for initial passage from the gas phase into the first pore mouth are consistent with expectations from previous modeling studies, namely, that at sufficiently low temperatures and for sufficiently narrow pore mouths D{sub 2} transport is dramatically favored over H{sub 2}. However, in contrast to expectations from previous modeling, the absence of any potential barrier along the minimum energy pathway from the gas phase into the first pore mouth yields a negative temperature dependence in the predicted absolute rate coefficients - implying a negative activation energy. In pursuit of the effective activation barrier, we find that the minimum potential in the cavity is significantly higher than in the pore mouth for nanotube-shaped models, throwing into question the common assumption that passage through the pore mouths should be the rate-determining step. Our results suggest a new mechanism that, depending on the size and shape of the cavity, the thermal activation barrier may lie in the cavity rather than at the pore mouth. As a consequence, design strategies for achieving quantum-mediated kinetic molecular sieving of H{sub 2}/D{sub 2} in a microporous membrane will need, at the very least, to take careful account of cavity shape and size in addition to pore-mouth size in order to ensure that the selective step, namely passage

  9. Calibrating corneal material model parameters using only inflation data: an ill-posed problem.

    PubMed

    Kok, S; Botha, N; Inglis, H M

    2014-12-01

    Goldmann applanation tonometry (GAT) is a method used to estimate the intraocular pressure by measuring the indentation resistance of the cornea. A popular approach to investigate the sensitivity of GAT results to material and geometry variations is to perform numerical modelling using the finite element method, for which a calibrated material model is required. These material models are typically calibrated using experimental inflation data by solving an inverse problem. In the inverse problem, the underlying material constitutive behaviour is inferred from the measured macroscopic response (chamber pressure versus apical displacement). In this study, a biomechanically motivated elastic fibre-reinforced corneal material model is chosen. The inverse problem of calibrating the corneal material model parameters using only experimental inflation data is demonstrated to be ill-posed, with small variations in the experimental data leading to large differences in the calibrated model parameters. This can result in different groups of researchers, calibrating their material model with the same inflation test data, drawing vastly different conclusions about the effect of material parameters on GAT results. It is further demonstrated that multiple loading scenarios, such as inflation as well as bending, would be required to reliably calibrate such a corneal material model.

  10. Study of materials performance model for aircraft interiors

    NASA Technical Reports Server (NTRS)

    Leary, K.; Skratt, J.

    1980-01-01

    A demonstration version of an aircraft interior materials computer data library was developed and contains information on selected materials applicable to aircraft seats and wall panels, including materials for the following: panel face sheets, bond plies, honeycomb, foam, decorative film systems, seat cushions, adhesives, cushion reinforcements, fire blocking layers, slipcovers, decorative fabrics and thermoplastic parts. The information obtained for each material pertains to the material's performance in a fire scenario, selected material properties and several measures of processability.

  11. Shape memory behavior of epoxy-based model materials: Tailoring approaches and thermo-mechanical modeling

    NASA Astrophysics Data System (ADS)

    Pandini, Stefano; Avanzini, Andrea; Battini, Davide; Berardi, Mario; Baldi, Francesco; Bignotti, Fabio

    2016-05-01

    A series of structurally related epoxy resins were prepared as model systems for the investigation of the shape memory response, with the aim to assess the possibility of tailoring their thermo-mechanical response and conveniently describing their strain evolution under triggering stimuli with a simple thermoviscoelastic model. The resins formulation was varied in order to obtain systems with controlled glass transition temperature and crosslink density. The shape memory response was investigated by means of properly designed thermo-mechanical cycles, which allowed to measure both the ability to fully recover the applied strain and to exert a stress on a confining medium. The results were also compared with the predictions obtained by finite element simulations of the thermo-mechanical cycle by the employ of a model whose parameters were implemented from classical DMA analysis.

  12. Finite Element Modeling of Transient Thermography Inspection of Composite Materials

    NASA Technical Reports Server (NTRS)

    Chu, Tsuchin Philip

    1998-01-01

    Several finite element models of defects such as debond and void have been developed for composite panels subjected to transient thermography inspection. Since the exact nature of the heat generated from the flash lamps is unknown, direct comparison between FEA and experimental results is not possible. However, some similarity of the results has been observed. The shape of the time curve that simulates the heat flux from the flash lamps has minimal effect on the temperature profiles. Double the number of flash lamps could increase the contrast of thermal image and define the shape of defect better.

  13. A numerical model for the thermo-elasto-plastic behaviour of a material

    NASA Technical Reports Server (NTRS)

    Ray, Sujit K.; Utki, Senol

    1989-01-01

    This paper presents a numerical model for the thermo-elasto-plastic behavior of an isotropic material. The model is based on the assumption that the yielding of the material obeys von Mises distortion energy theory and the material exhibits isotropic strain hardening. This unique model can be used both for isothermal and non-isothermal cases. The original formulation for the non-isothermal three-dimensional case has been specialized for plane stress conditions and the equations for the computation of warping and thickness change are provided. The finite element implementation of this model is also outlined.

  14. Multi-scale modelling of rubber-like materials and soft tissues: an appraisal

    PubMed Central

    Puglisi, G.

    2016-01-01

    We survey, in a partial way, multi-scale approaches for the modelling of rubber-like and soft tissues and compare them with classical macroscopic phenomenological models. Our aim is to show how it is possible to obtain practical mathematical models for the mechanical behaviour of these materials incorporating mesoscopic (network scale) information. Multi-scale approaches are crucial for the theoretical comprehension and prediction of the complex mechanical response of these materials. Moreover, such models are fundamental in the perspective of the design, through manipulation at the micro- and nano-scales, of new polymeric and bioinspired materials with exceptional macroscopic properties. PMID:27118927

  15. Experiments for calibration and validation of plasticity and failure material modeling: 304L stainless steel.

    SciTech Connect

    Lee, Kenneth L.; Korellis, John S.; McFadden, Sam X.

    2006-01-01

    Experimental data for material plasticity and failure model calibration and validation were obtained from 304L stainless steel. Model calibration data were taken from smooth tension, notched tension, and compression tests. Model validation data were provided from experiments using thin-walled tube specimens subjected to path dependent combinations of internal pressure, extension, and torsion.

  16. Youngs-Type Material Strength Model in the Besnard-Harlow-Rauenzahn Turbulence Equations

    SciTech Connect

    Denissen, Nicholas Allen; Plohr, Bradley J.

    2015-08-17

    Youngs [AWE Report Number 96/96, 1992] has augmented a two-phase turbulence model to account for material strength. Here we adapt the model of Youngs to the turbulence model for the mixture developed by Besnard, Harlow, and Rauenzahn [LANL Report LA-10911, 1987].

  17. Cookoff response of PBXN-109: material characterization and ALE3D model

    SciTech Connect

    McClelland, M A; Tran, T D; Cunningham, B J; Weese, R K; Maienschein, J L

    2000-10-24

    Materials properties measurements are made for the RDX-based explosive, PBXN-109, and an initial ALE3D model for cookoff is discussed. A significant effort is underway in the U.S. Navy and Department of Energy (DOE) laboratories to understand the thermal explosion behavior of this material. Benchmark cookoff experiments are being performed by the U.S. Navy to validate DOE materials models and computer codes. The ALE3D computer code can model the coupled thermal, mechanical, and chemical behavior of heating and ignition in cookoff tests. In order to provide a predictive capability, materials characterization measurements are being performed to specify parameters in these models. We report on progress in the development of these ALE3D materials models and present measurements as a function of temperature for thermal expansion, heat capacity, shear modulus, bulk modulus, and One-Dimensional-Time-to-Explosion (ODTX).

  18. A sparse digital signal model for ultrasonic nondestructive evaluation of layered materials.

    PubMed

    Bochud, N; Gomez, A M; Rus, G; Peinado, A M

    2015-09-01

    Signal modeling has been proven to be an useful tool to characterize damaged materials under ultrasonic nondestructive evaluation (NDE). In this paper, we introduce a novel digital signal model for ultrasonic NDE of multilayered materials. This model borrows concepts from lattice filter theory, and bridges them to the physics involved in the wave-material interactions. In particular, the proposed theoretical framework shows that any multilayered material can be characterized by a transfer function with sparse coefficients. The filter coefficients are linked to the physical properties of the material and are analytically obtained from them, whereas a sparse distribution naturally arises and does not rely on heuristic approaches. The developed model is first validated with experimental measurements obtained from multilayered media consisting of homogeneous solids. Then, the sparse structure of the obtained digital filter is exploited through a model-based inverse problem for damage identification in a carbon fiber-reinforced polymer (CFRP) plate.

  19. Microscopic model for the formation of nanodomains in relaxor materials

    NASA Astrophysics Data System (ADS)

    Marqués, Manuel I.; Aragó, Carmen

    2010-02-01

    A microscopic relaxor model is presented and its properties are studied by means of numerical simulations. No “a priori” random interactions or random fields are considered. The sole interaction of mobile charges with the dipoles of a highly polarizable medium is responsible for the appearance of typical relaxor properties such as a smeared transition, a glassy ground state with no macroscopic polarization, an external field frequency-dependent dielectric constant, and a field-induced ferroelectric behavior. The model shows no statistical difference between the relaxor and the ferroelectric formation of polar nanoregions at high temperature. However, for the relaxor, there is a temperature (which we associate with the Burns temperature) below which some dipoles, neighbors to the charges, get frozen with a net square polarization different from zero. These dipoles are the precursors of stable boundaries from which ferroelectric clusters grow when approaching the glassy phase. These frozen dipoles are responsible for the frequency dispersion of the dielectric constant and for the smearing of the transition.

  20. A model for the stability and creep of organic materials.

    PubMed

    Jäger, Ingomar L

    2005-07-01

    A model is presented for the thermally assisted breaking of a number of bonds arranged in parallel and stressed by an individual soft spring each. Using a simplified potential for the bond it is shown that in equilibrium there are two definite regions of elastic behavior: one with all bonds intact, the other with a variable fraction of bonds broken, therefore with a tangent modulus steadily decreasing with applied stress. Criteria are given for the existence of these regions. Beyond these regions time-dependent creep to rupture is found, limited, in turn, by the theoretical fracture strength, the stress necessary for fracture without any thermal assistance, beyond which a bound state is impossible. The time-to-fracture for creep rupture is calculated and an example of the time evolution of the accelerating creep given. The results of the calculations are applied to experimental data on Wallaby tendons by Wang and Ker (J. Exp. Biol. 198 (1995) 831) and data estimated for the bond potential depth, the theoretical fracture strength and the number density of bonds involved as well as the elastic modulus of the ensemble. Values are derived under the assumption of one deformation mechanism being dominant--e.g., (sub-)fibril sliding or sliding of collagen molecules along one another--but the model cannot definitely distinguish between mechanisms. PMID:15922757

  1. An equation that describes material outgassing for contamination modeling

    NASA Technical Reports Server (NTRS)

    Heslin, T. M.

    1977-01-01

    A generalization of the Clausius-Claperon equation for vapor pressure is made for an outgassing material. The expression is derived using Langmuir's equation for the outgassing rate of a material and using an empirical equation for the vapor pressure of a material as a function of its molecular weight and temperature. Also, outgassing rate equations are derived in terms of the vapor pressure of the outgassing material for three general geometries.

  2. Recent advances in modeling discontinuities in anisotropic and heterogeneous materials in eddy current NDE

    SciTech Connect

    Aldrin, John C.; Sabbagh, Harold A.; Murphy, R. Kim; Sabbagh, Elias H.

    2011-06-23

    Recent advances are presented to model discontinuities in random anisotropies that arise in certain materials, such as titanium alloys. A numerical model is developed to provide a full anisotropic representation of each crystalline in a gridded region of the material. Several simulated and experimental demonstrations are presented highlighting the effect of grain noise on eddy current measurements. Agreement between VIC-3D(c) model calculations and experimental data in titanium alloy specimens with known flaws is demonstrated.

  3. Presentation on the Modeling and Educational Demonstrations Laboratory Curriculum Materials Center (MEDL-CMC): A Working Model and Progress Report

    NASA Astrophysics Data System (ADS)

    Glesener, G. B.; Vican, L.

    2015-12-01

    Physical analog models and demonstrations can be effective educational tools for helping instructors teach abstract concepts in the Earth, planetary, and space sciences. Reducing the learning challenges for students using physical analog models and demonstrations, however, can often increase instructors' workload and budget because the cost and time needed to produce and maintain such curriculum materials is substantial. First, this presentation describes a working model for the Modeling and Educational Demonstrations Laboratory Curriculum Materials Center (MEDL-CMC) to support instructors' use of physical analog models and demonstrations in the science classroom. The working model is based on a combination of instructional resource models developed by the Association of College & Research Libraries and by the Physics Instructional Resource Association. The MEDL-CMC aims to make the curriculum materials available for all science courses and outreach programs within the institution where the MEDL-CMC resides. The sustainability and value of the MEDL-CMC comes from its ability to provide and maintain a variety of physical analog models and demonstrations in a wide range of science disciplines. Second, the presentation then reports on the development, progress, and future of the MEDL-CMC at the University of California Los Angeles (UCLA). Development of the UCLA MEDL-CMC was funded by a grant from UCLA's Office of Instructional Development and is supported by the Department of Earth, Planetary, and Space Sciences. Other UCLA science departments have recently shown interest in the UCLA MEDL-CMC services, and therefore, preparations are currently underway to increase our capacity for providing interdepartmental service. The presentation concludes with recommendations and suggestions for other institutions that wish to start their own MEDL-CMC in order to increase educational effectiveness and decrease instructor workload. We welcome an interuniversity collaboration to

  4. Theoretical Development of an Orthotropic Elasto-Plastic Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert; Carney, Kelly; DuBois, Paul; Hoffarth, Canio; Harrington, Joseph; Rajan, Subramaniam; Blankenhorn, Gunther

    2014-01-01

    The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites is becoming critical as these materials are gaining increased usage in the aerospace and automotive industries. While there are several composite material models currently available within LSDYNA (Livermore Software Technology Corporation), there are several features that have been identified that could improve the predictive capability of a composite model. To address these needs, a combined plasticity and damage model suitable for use with both solid and shell elements is being developed and is being implemented into LS-DYNA as MAT_213. A key feature of the improved material model is the use of tabulated stress-strain data in a variety of coordinate directions to fully define the stress-strain response of the material. To date, the model development efforts have focused on creating the plasticity portion of the model. The Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic yield function with a nonassociative flow rule. The coefficients of the yield function, and the stresses to be used in both the yield function and the flow rule, are computed based on the input stress-strain curves using the effective plastic strain as the tracking variable. The coefficients in the flow rule are computed based on the obtained stress-strain data. The developed material model is suitable for implementation within LS-DYNA for use in analyzing the nonlinear response of polymer composites.

  5. Material characterization and computer model simulation of low density polyurethane foam used in a rodent traumatic brain injury model.

    PubMed

    Zhang, Liying; Gurao, Manish; Yang, King H; King, Albert I

    2011-05-15

    Computer models of the head can be used to simulate the events associated with traumatic brain injury (TBI) and quantify biomechanical response within the brain. Marmarou's impact acceleration rodent model is a widely used experimental model of TBI mirroring axonal pathology in humans. The mechanical properties of the low density polyurethane (PU) foam, an essential piece of energy management used in Marmarou's impact device, has not been fully characterized. The foam used in Marmarou's device was tested at seven strain rates ranging from quasi-static to dynamic (0.014-42.86 s⁻¹) to quantify the stress-strain relationships in compression. Recovery rate of the foam after cyclic compression was also determined through the periods of recovery up to three weeks. The experimentally determined stress-strain curves were incorporated into a material model in an explicit Finite Element (FE) solver to validate the strain rate dependency of the FE foam model. Compression test results have shown that the foam used in the rodent impact acceleration model is strain rate dependent. The foam has been found to be reusable for multiple impacts. However the stress resistance of used foam is reduced to 70% of the new foam. The FU_CHANG_FOAM material model in an FE solver has been found to be adequate to simulate this rate sensitive foam.

  6. Material Characterization and Computer Model Simulation of Low Density Polyurethane Foam Used in a Rodent Traumatic Brain Injury Model

    PubMed Central

    Zhang, Liying; Gurao, Manish; Yang, King H.; King, Albert I.

    2011-01-01

    Computer models of the head can be used to simulate the events associated with traumatic brain injury (TBI) and quantify biomechanical response within the brain. Marmarou’s impact acceleration rodent model is a widely used experimental model of TBI mirroring axonal pathology in humans. The mechanical properties of the low density polyurethane (PU) foam, an essential piece of energy management used in Marmarou’s impact device, has not been fully characterized. The foam used in Marmarou’s device was tested at seven strain rates ranging from quasi-static to dynamic (0.014 ~ 42.86 s−1) to quantify the stress-strain relationships in compression. Recovery rate of the foam after cyclic compression was also determined through the periods of recovery up to three weeks. The experimentally determined stress-strain curves were incorporated into a material model in an explicit Finite Element (FE) solver to validate the strain rate dependency of the FE foam model. Compression test results have shown that the foam used in the rodent impact acceleration model is strain rate dependent. The foam has been found to be reusable for multiple impacts. However the stress resistance of used foam is reduced to 70% of the new foam. The FU_CHANG_FOAM material model in an FE solver has been found to be adequate to simulate this rate sensitive foam. PMID:21459114

  7. Probabilistic Multi-Factor Interaction Model for Complex Material Behavior

    NASA Technical Reports Server (NTRS)

    Chamis, Christos C.; Abumeri, Galib H.

    2008-01-01

    The Multi-Factor Interaction Model (MFIM) is used to evaluate the divot weight (foam weight ejected) from the launch external tanks. The multi-factor has sufficient degrees of freedom to evaluate a large number of factors that may contribute to the divot ejection. It also accommodates all interactions by its product form. Each factor has an exponent that satisfies only two points the initial and final points. The exponent describes a monotonic path from the initial condition to the final. The exponent values are selected so that the described path makes sense in the absence of experimental data. In the present investigation, the data used was obtained by testing simulated specimens in launching conditions. Results show that the MFIM is an effective method of describing the divot weight ejected under the conditions investigated.

  8. Simulation Toolkit for Renewable Energy Advanced Materials Modeling

    SciTech Connect

    Sides, Scott; Kemper, Travis; Larsen, Ross; Graf, Peter

    2013-11-13

    STREAMM is a collection of python classes and scripts that enables and eases the setup of input files and configuration files for simulations of advanced energy materials. The core STREAMM python classes provide a general framework for storing, manipulating and analyzing atomic/molecular coordinates to be used in quantum chemistry and classical molecular dynamics simulations of soft materials systems. The design focuses on enabling the interoperability of materials simulation codes such as GROMACS, LAMMPS and Gaussian.

  9. Tridimensional modelling of damage and fracture in woven composite materials

    SciTech Connect

    Chafra, M.; Baltov, A.; Vinh, T.

    1995-12-31

    Woven composite materials extensively used in industry has given rise to an abundant literature. Elastic homogenization computational method and other aspects have been investigated. Elastic degradation and damage of the material in general have also been extensively studied. This paper presents an attempt to formulate the problem of the reduction of elastic stiffness on one hand and damage and fracture at macrolevel of such materials on the other hand.

  10. The design and modeling of periodic materials with novel properties

    NASA Astrophysics Data System (ADS)

    Berger, Jonathan Bernard

    Cellular materials are ubiquitous in our world being found in natural and engineered systems as structural materials, sound and energy absorbers, heat insulators and more. Stochastic foams made of polymers, metals and even ceramics find wide use due to their novel properties when compared to monolithic materials. Properties of these so called hybrid materials, those that combine materials or materials and space, are derived from the localization of thermomechanical stresses and strains on the mesoscale as a function of cell topology. The effects of localization can only be generalized in stochastic materials arising from their inherent potential complexity, possessing variations in local chemistry, microstructural inhomogeneity and topological variations. Ordered cellular materials on the other hand, such as lattices and honeycombs, make for much easier study, often requiring analysis of only a single unit-cell. Theoretical bounds predict that hybrid materials have the potential to push design envelopes offering lighter stiffer and stronger materials. Hybrid materials can achieve very low and even negative coefficients of thermal expansion (CTE) while retaining a relatively high stiffness -- properties completely unmatched by monolithic materials. In the first chapter of this thesis a two-dimensional lattice is detailed that possess near maximum stiffness, relative to the tightest theoretical bound, and low, zero and even appreciably negative thermal expansion. Its CTE and stiffness are given in closed form as a function of geometric parameters and the material properties. This result is confirmed with finite elements (FE) and experiment. In the second chapter the compressive stiffness of three-dimensional ordered foams, both closed and open cell, are predicted with FE and the results placed in property space in terms of stiffness and density. A novel structure is identified that effectively achieves theoretical bounds for Young's, shear and bulk modulus

  11. Computational Modeling of Heterogeneous Reactive Materials at the Mesoscale

    SciTech Connect

    BAER, MARVIN R.

    1999-09-22

    The mesoscopic processes of consolidation, deformation and reaction of shocked porous energetic materials are studied using shock physics analysis of impact on a collection of discrete ''crystals.'' Highly resolved three-dimensional CTH simulations indicate that rapid deformation occurs at material contact points causing large amplitude fluctuations of stress states with wavelengths of the order of several particle diameters. Localization of energy produces ''hot-spots'' due to shock focusing and plastic work near internal boundaries as material flows into interstitial regions. Numerical experiments indicate that ''hot-spots'' are strongly influenced by multiple crystal interactions. Chemical reaction processes also produce multiple wave structures associated with particle distribution effects. This study provides new insights into the micromechanical behavior of heterogeneous energetic materials strongly suggesting that initiation and sustained reaction of shocked heterogeneous materials involves states distinctly different from single jump state descriptions.

  12. Effect of Material Property Heterogeneity on Biomechanical Modeling of Prostate under Deformation

    PubMed Central

    Samavati, Navid; McGrath, Deirdre M.; Jewett, Michael A.S.; van der Kwast, Theo; Ménard, Cynthia; Brock, Kristy K.

    2015-01-01

    Biomechanical model based deformable image registration has been widely used to account for prostate deformation in various medical imaging procedures. Biomechanical material properties are important components of a biomechanical model. In this study, the effect of incorporating tumor-specific material properties in the prostate biomechanical model was investigated to provide insight into the potential impact of material heterogeneity on the prostate deformation calculations First, a simple spherical prostate and tumor model was used to analytically describe the deformations and demonstrate the fundamental effect of changes in the tumor volume and stiffness in the modeled deformation. Next, using clinical prostate model, a parametric approach was used to describe the variations in the heterogeneous prostate model by changing tumor volume, stiffness, and location, to show the differences in the modeled deformation between heterogeneous and homogeneous prostate models. Finally, five clinical prostatectomy examples were used in separately performed homogeneous and heterogeneous biomechanical model based registrations to describe the deformations between 3D reconstructed histopathology images and ex vivo Magnetic Resonance Imaging (MRI), and examine the potential clinical impact of modeling biomechanical heterogeneity of the prostate. The analytical formulation showed that increasing the tumor volume and stiffness could significantly increase the impact of heterogeneous prostate model in the calculated displacement differences compared to homogeneous model. The parametric approach using a single prostate model indicated up to 4.8 mm of displacement difference at the tumor boundary compared to a homogeneous model. . Such differences in the deformation of prostate could bepotentially clinically significant given the voxel size of the ex vivo MR images (0.3×0.3×0.3 mm). However, no significant changes in the registration accuracy were observed using heterogeneous models

  13. Effect of material property heterogeneity on biomechanical modeling of prostate under deformation

    NASA Astrophysics Data System (ADS)

    Samavati, Navid; McGrath, Deirdre M.; Jewett, Michael A. S.; van der Kwast, Theo; Ménard, Cynthia; Brock, Kristy K.

    2015-01-01

    Biomechanical model based deformable image registration has been widely used to account for prostate deformation in various medical imaging procedures. Biomechanical material properties are important components of a biomechanical model. In this study, the effect of incorporating tumor-specific material properties in the prostate biomechanical model was investigated to provide insight into the potential impact of material heterogeneity on the prostate deformation calculations. First, a simple spherical prostate and tumor model was used to analytically describe the deformations and demonstrate the fundamental effect of changes in the tumor volume and stiffness in the modeled deformation. Next, using a clinical prostate model, a parametric approach was used to describe the variations in the heterogeneous prostate model by changing tumor volume, stiffness, and location, to show the differences in the modeled deformation between heterogeneous and homogeneous prostate models. Finally, five clinical prostatectomy examples were used in separately performed homogeneous and heterogeneous biomechanical model based registrations to describe the deformations between 3D reconstructed histopathology images and ex vivo magnetic resonance imaging, and examine the potential clinical impact of modeling biomechanical heterogeneity of the prostate. The analytical formulation showed that increasing the tumor volume and stiffness could significantly increase the impact of the heterogeneous prostate model in the calculated displacement differences compared to the homogeneous model. The parametric approach using a single prostate model indicated up to 4.8 mm of displacement difference at the tumor boundary compared to a homogeneous model. Such differences in the deformation of the prostate could be potentially clinically significant given the voxel size of the ex vivo MR images (0.3  ×  0.3  ×  0.3 mm). However, no significant changes in the registration accuracy were

  14. Survey of Multi-Material Closure Models in 1D Lagrangian Hydrodynamics

    SciTech Connect

    Maeng, Jungyeoul Brad; Hyde, David Andrew Bulloch

    2015-07-28

    Accurately treating the coupled sub-cell thermodynamics of computational cells containing multiple materials is an inevitable problem in hydrodynamics simulations, whether due to initial configurations or evolutions of the materials and computational mesh. When solving the hydrodynamics equations within a multi-material cell, we make the assumption of a single velocity field for the entire computational domain, which necessitates the addition of a closure model to attempt to resolve the behavior of the multi-material cells’ constituents. In conjunction with a 1D Lagrangian hydrodynamics code, we present a variety of both the popular as well as more recently proposed multi-material closure models and survey their performances across a spectrum of examples. We consider standard verification tests as well as practical examples using combinations of fluid, solid, and composite constituents within multi-material mixtures. Our survey provides insights into the advantages and disadvantages of various multi-material closure models in different problem configurations.

  15. User-defined Material Model for Thermo-mechanical Progressive Failure Analysis

    NASA Technical Reports Server (NTRS)

    Knight, Norman F., Jr.

    2008-01-01

    Previously a user-defined material model for orthotropic bimodulus materials was developed for linear and nonlinear stress analysis of composite structures using either shell or solid finite elements within a nonlinear finite element analysis tool. Extensions of this user-defined material model to thermo-mechanical progressive failure analysis are described, and the required input data are documented. The extensions include providing for temperature-dependent material properties, archival of the elastic strains, and a thermal strain calculation for materials exhibiting a stress-free temperature.

  16. Fast three-material modeling with triple arch projection for electronic cleansing in CTC.

    PubMed

    Lee, Hyunna; Lee, Jeongjin; Kim, Bohyoung; Kim, Se Hyung; Shin, Yeong-Gil

    2014-07-01

    In this paper, we propose a fast three-material modeling for electronic cleansing (EC) in computed tomographic colonography. Using a triple arch projection, our three-material modeling provides a very quick estimate of the three-material fractions to remove ridge-shaped artifacts at the T-junctions where air, soft-tissue (ST), and tagged residues (TRs) meet simultaneously. In our approach, colonic components including air, TR, the layer between air and TR, the layer between ST and TR (L(ST/TR)), and the T-junction are first segmented. Subsequently, the material fraction of ST for each voxel in L(ST/TR) and the T-junction is determined. Two-material fractions of the voxels in L(ST/TR) are derived based on a two-material transition model. On the other hand, three-material fractions of the voxels in the T-junction are estimated based on our fast three-material modeling with triple arch projection. Finally, the CT density value of each voxel is updated based on our fold-preserving reconstruction model. Experimental results using ten clinical datasets demonstrate that the proposed three-material modeling successfully removed the T-junction artifacts and clearly reconstructed the whole colon surface while preserving the submerged folds well. Furthermore, compared with the previous three-material transition model, the proposed three-material modeling resulted in about a five-fold increase in speed with the better preservation of submerged folds and the similar level of cleansing quality in T-junction regions.

  17. Calibration and Finite Element Implementation of an Energy-Based Material Model for Shape Memory Alloys

    NASA Astrophysics Data System (ADS)

    Junker, Philipp; Hackl, Klaus

    2016-06-01

    Numerical simulations are a powerful tool to analyze the complex thermo-mechanically coupled material behavior of shape memory alloys during product engineering. The benefit of the simulations strongly depends on the quality of the underlying material model. In this contribution, we discuss a variational approach which is based solely on energetic considerations and demonstrate that unique calibration of such a model is sufficient to predict the material behavior at varying ambient temperature. In the beginning, we recall the necessary equations of the material model and explain the fundamental idea. Afterwards, we focus on the numerical implementation and provide all information that is needed for programing. Then, we show two different ways to calibrate the model and discuss the results. Furthermore, we show how this model is used during real-life industrial product engineering.

  18. An Extended Finite Element Method Formulation for Modeling the Response of Polycrystalline Materials to Dynamic Loading

    NASA Astrophysics Data System (ADS)

    Robbins, Joshua; Voth, Thomas E.

    2007-12-01

    The eXtended Finite Element Method (X-FEM) is a finite-element based discretization technique developed originally to model dynamic crack propagation [1]. Since that time the method has been used for modeling physics ranging from static meso-scale material failure to dendrite growth. Here we adapt the recent advances of Vitali and Benson [2] and Song et al. [3] to model dynamic loading of a polycrystalline material. We use demonstration problems to examine the method's efficacy for modeling the dynamic response of polycrystalline materials at the meso-scale. Specifically, we use the X-FEM to model grain boundaries. This approach allows us to i) eliminate ad-hoc mixture rules for multi-material elements and ii) avoid explicitly meshing grain boundaries.

  19. Fracture analysis for biological materials with an expanded cohesive zone model.

    PubMed

    An, Bingbing; Zhao, Xinluo; Arola, Dwayne; Zhang, Dongsheng

    2014-07-18

    In this study, a theoretical framework for simulation of fracture of bone and bone-like materials is provided. An expanded cohesive zone model with thermodynamically consistent framework has been proposed and used to investigate the crack growth resistance of bone and bone-like materials. The reversible elastic deformation, irreversible plastic deformation caused by large deformation of soft protein matrix, and damage evidenced by the material separation and crack nucleation in the cohesive zone, were all taken into account in the model. Furthermore, the key mechanisms in deformation of biocomposites consisting of mineral platelets and protein interfacial layers were incorporated in the fracture process zone in this model, thereby overcoming the limitations of previous cohesive zone modeling of bone fracture. Finally, applications to fracture of cortical bone and human dentin were presented, which showed good agreement between numerical simulation and reported experiments and substantiated the effectiveness of the model in investigating the fracture behavior of bone-like materials.

  20. A Short Review of Ablative-Material Response Models and Simulation Tools

    NASA Technical Reports Server (NTRS)

    Lachaud, Jean; Magin, Thierry E.; Cozmuta, Ioana; Mansour, Nagi N.

    2011-01-01

    A review of the governing equations and boundary conditions used to model the response of ablative materials submitted to a high-enthalpy flow is proposed. The heritage of model-development efforts undertaken in the 1960s is extremely clear: the bases of the models used in the community are mathematically equivalent. Most of the material-response codes implement a single model in which the equation parameters may be modified to model different materials or conditions. The level of fidelity of the models implemented in design tools only slightly varies. Research and development codes are generally more advanced but often not as robust. The capabilities of each of these codes are summarized in a color-coded table along with research and development efforts currently in progress.

  1. A hybrid phenomenological model for ferroelectroelastic ceramics. Part I: Single phased materials

    NASA Astrophysics Data System (ADS)

    Stark, S.; Neumeister, P.; Balke, H.

    2016-10-01

    In this part I of a two part series, a rate-independent hybrid phenomenological constitutive model applicable for single phased polycrystalline ferroelectroelastic ceramics is presented. The term "hybrid" refers to the fact that features from macroscopic phenomenological models and micro-electromechanical phenomenological models are combined. In particular, functional forms for a switching function and the Helmholtz free energy are assumed as in many macroscopic phenomenological models; and the volume fractions of domain variants are used to describe the internal material state, which is a key feature of micro-electromechanical phenomenological models. The approach described in this paper is an attempt to combine the advantages of macroscopic and micro-electromechanical material models. Its potential is demonstrated by comparison with experimental data for barium titanate. Finally, it is shown that the model for single phased materials cannot reproduce the material behavior of morphotropic PZT ceramics based on a realistic choice for the material parameters. This serves as a motivation for part II of the series, which deals with the modeling of morphotropic PZT ceramics taking into account the micro-structural specifics of these materials.

  2. Advanced Modeling and Materials in Kraft Pulp Mills

    SciTech Connect

    Keiser, J.R.; Gorog, J.P.

    2002-05-15

    This CRADA provided technical support to the Weyerhaeuser Company on a number of issues related to the performance and/or selection of materials at a number of locations in a pulp and paper mill. The studies related primarily to components for black liquor recovery boilers, but some effort was directed toward black liquor gasifiers and rolls for paper machines. The purpose of this CRADA was to assist Weyerhaeuser in the evaluation of materials exposed in various paper mill environments and to provide direction in the selection of alternate materials, when appropriate.

  3. Fatigue Crack Growth Analysis Models for Functionally Graded Materials

    SciTech Connect

    Dag, Serkan; Yildirim, Bora; Sabuncuoglu, Baris

    2008-02-15

    The objective of this study is to develop crack growth analysis methods for functionally graded materials (FGMs) subjected to mode I cyclic loading. The study presents finite elements based computational procedures for both two and three dimensional problems to examine fatigue crack growth in functionally graded materials. Developed methods allow the computation of crack length and generation of crack front profile for a graded medium subjected to fluctuating stresses. The results presented for an elliptical crack embedded in a functionally graded medium, illustrate the competing effects of ellipse aspect ratio and material property gradation on the fatigue crack growth behavior.

  4. Advances In High Temperature (Viscoelastoplastic) Material Modeling for Thermal Structural Analysis

    NASA Technical Reports Server (NTRS)

    Arnold, Steven M.; Saleeb, Atef F.

    2005-01-01

    Typical High Temperature Applications High Temperature Applications Demand High Performance Materials: 1) Complex Thermomechanical Loading; 2) Complex Material response requires Time-Dependent/Hereditary Models: Viscoelastic/Viscoplastic; and 3) Comprehensive Characterization (Tensile, Creep, Relaxation) for a variety of material systems.

  5. Materials processing in a centrifuge - Numerical modeling of macrogravity effects

    NASA Technical Reports Server (NTRS)

    Ramachandran, N.; Downey, J. P.; Jones, J. C.; Curreri, P. A.

    1992-01-01

    The fluid mechanics associated with crystal growth processes on a centrifuge is investigated. A simple scaling analysis is used to examine the relative magnitudes of the forces acting on the system and good agreement is obtained with previous studies. A two-dimensional model of crystal growth on a centrifuge is proposed and calculations are undertaken to help in understanding the fundamental transport processes within the crystal growth cell. Results from three-dimensional calculations of actual centrifuge-based crystal growth systems are presented both for the thermodynamically stable and unstable configurations. The calculations show the existence of flow bifurcations in certain configurations but not in all instances. The numerical simulations also show that the centrifugal force is the dominant stabilizing force on fluid convection in the stable configuration. The stabilizing influence of the Coriolis force is found to be only secondary in nature. No significant impact of gravity gradient is found in the calculations. Simulations of unstable configurations show that the Coriolis force has a stabilizing influence on fluid motion by delaying the onset of unsteady convection. Detailed flow and thermal field characteristics are presented for all the different cases that are simulated.

  6. First-principles modeling of materials for nuclear energy applications

    SciTech Connect

    Dmitriev, Andrey I. Nikonov, Anton Yu.; Ponomareva, Alena V.; Abrikosov, Igor A.; Barannikova, Svetlana A.

    2014-11-14

    We discuss recent developments in the field of ab initio electronic structure theory and its use for studies of materials for nuclear energy applications. We review state-of-the-art simulation methods that allow for an efficient treatment of effects due to chemical and magnetic disorder, and illustrate their predictive power with examples of two materials systems, Fe-Cr-Ni alloys and Zr-Nb alloys.

  7. Verification and Validation of a Three-Dimensional Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Hoffarth, Canio; Harrington, Joseph; Subramaniam, D. Rajan; Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Blankenhorn, Gunther

    2014-01-01

    A general purpose orthotropic elasto-plastic computational constitutive material model has been developed to improve predictions of the response of composites subjected to high velocity impact. The three-dimensional orthotropic elasto-plastic composite material model is being implemented initially for solid elements in LS-DYNA as MAT213. In order to accurately represent the response of a composite, experimental stress-strain curves are utilized as input, allowing for a more general material model that can be used on a variety of composite applications. The theoretical details are discussed in a companion paper. This paper documents the implementation, verification and qualitative validation of the material model using the T800- F3900 fiber/resin composite material.

  8. Verification and Validation of a Three-Dimensional Generalized Composite Material Model

    NASA Technical Reports Server (NTRS)

    Hoffarth, Canio; Harrington, Joseph; Rajan, Subramaniam D.; Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Blankenhorn, Gunther

    2015-01-01

    A general purpose orthotropic elasto-plastic computational constitutive material model has been developed to improve predictions of the response of composites subjected to high velocity impact. The three-dimensional orthotropic elasto-plastic composite material model is being implemented initially for solid elements in LS-DYNA as MAT213. In order to accurately represent the response of a composite, experimental stress-strain curves are utilized as input, allowing for a more general material model that can be used on a variety of composite applications. The theoretical details are discussed in a companion paper. This paper documents the implementation, verification and qualitative validation of the material model using the T800-F3900 fiber/resin composite material

  9. Material Modeling of Space Shuttle Leading Edge and External Tank Materials For Use in the Columbia Accident Investigation

    NASA Technical Reports Server (NTRS)

    Carney, Kelly; Melis, Matthew; Fasanella, Edwin L.; Lyle, Karen H.; Gabrys, Jonathan

    2004-01-01

    Upon the commencement of the analytical effort to characterize the impact dynamics and damage of the Space Shuttle Columbia leading edge due to External Tank insulating foam, the necessity of creating analytical descriptions of these materials became evident. To that end, material models were developed of the leading edge thermal protection system, Reinforced Carbon Carbon (RCC), and a low density polyurethane foam, BX-250. Challenges in modeling the RCC include its extreme brittleness, the differing behavior in compression and tension, and the anisotropic fabric layup. These effects were successfully included in LS-DYNA Material Model 58, *MAT_LAMINATED_ COMPOSITE_ FABRIC. The differing compression and tension behavior was modeled using the available damage parameters. Each fabric layer was given an integration point in the shell element, and was allowed to fail independently. Comparisons were made to static test data and coupon ballistic impact tests before being utilized in the full scale analysis. The foam's properties were typical of elastic automotive foams; and LS-DYNA Material Model 83, *MAT_FU_CHANG_FOAM, was successfully used to model its behavior. Material parameters defined included strain rate dependent stress-strain curves for both loading and un-loading, and for both compression and tension. This model was formulated with static test data and strain rate dependent test data, and was compared to ballistic impact tests on load-cell instrumented aluminum plates. These models were subsequently utilized in analysis of the Shuttle leading edge full scale ballistic impact tests, and are currently being used in the Return to Flight Space Shuttle re-certification effort.

  10. Frequency Response of Synthetic Vocal Fold Models with Linear and Nonlinear Material Properties

    PubMed Central

    Shaw, Stephanie M.; Thomson, Scott L.; Dromey, Christopher; Smith, Simeon

    2014-01-01

    Purpose The purpose of this study was to create synthetic vocal fold models with nonlinear stress-strain properties and to investigate the effect of linear versus nonlinear material properties on fundamental frequency during anterior-posterior stretching. Method Three materially linear and three materially nonlinear models were created and stretched up to 10 mm in 1 mm increments. Phonation onset pressure (Pon) and fundamental frequency (F0) at Pon were recorded for each length. Measurements were repeated as the models were relaxed in 1 mm increments back to their resting lengths, and tensile tests were conducted to determine the stress-strain responses of linear versus nonlinear models. Results Nonlinear models demonstrated a more substantial frequency response than did linear models and a more predictable pattern of F0 increase with respect to increasing length (although range was inconsistent across models). Pon generally increased with increasing vocal fold length for nonlinear models, whereas for linear models, Pon decreased with increasing length. Conclusions Nonlinear synthetic models appear to more accurately represent the human vocal folds than linear models, especially with respect to F0 response. PMID:22271874

  11. Dynamical screening in correlated electron systems—from lattice models to realistic materials

    NASA Astrophysics Data System (ADS)

    Werner, Philipp; Casula, Michele

    2016-09-01

    Recent progress in treating the dynamical nature of the screened Coulomb interaction in strongly correlated lattice models and materials is reviewed with a focus on computational schemes based on the dynamical mean field approximation. We discuss approximate and exact methods for the solution of impurity models with retarded interactions, and explain how these models appear as auxiliary problems in various extensions of the dynamical mean field formalism. The current state of the field is illustrated with results from recent applications of these schemes to U-V Hubbard models and correlated materials.

  12. High-Fidelity Micromechanics Model Developed for the Response of Multiphase Materials

    NASA Technical Reports Server (NTRS)

    Aboudi, Jacob; Pindera, Marek-Jerzy; Arnold, Steven M.

    2002-01-01

    A new high-fidelity micromechanics model has been developed under funding from the NASA Glenn Research Center for predicting the response of multiphase materials with arbitrary periodic microstructures. The model's analytical framework is based on the homogenization technique, but the method of solution for the local displacement and stress fields borrows concepts previously employed in constructing the higher order theory for functionally graded materials. The resulting closed-form macroscopic and microscopic constitutive equations, valid for both uniaxial and multiaxial loading of periodic materials with elastic and inelastic constitutive phases, can be incorporated into a structural analysis computer code. Consequently, this model now provides an alternative, accurate method.

  13. The use of kinetic modelling as a fast way to screen thermal endurance of space materials

    NASA Astrophysics Data System (ADS)

    Moser, M.; Heltzel, S.; Semprimoschnig, C.; Garcia Martin, G.

    2003-09-01

    Currently planned missions of ESA (European Space Agency) to the inner part of the solar system will require the use of materials at an extreme radiation and temperature environment. A major concern regarding the selection of these materials is the thermal behaviour and the thermal stability. In this paper two kinetic models, the one following the ASTM E 1641 and ASTM E 1877 standards and the other following the Model Free Kinetics (MFK) approach, are presented. These models allow an easy and fast way to screen the thermal endurance of organic materials by running Thermo Gravimetric Analyses (TGA) temperature scans.

  14. Modeling Ablation of Fibrous Materials from Bulk to Knudsen Regime

    NASA Technical Reports Server (NTRS)

    Lachaud, Jean; Mansour, Nagi N.

    2008-01-01

    Material-environment interactions are analyzed at microscopic scale to explain the lower than expected density observed by post-flight analysis of the char layer on the Stardust shield. Mass transfer, ablation (oxidation), and surface recession of fibrous material is simulated in 3D using a Monte-Carlo simulation tool. Ablation is found to occur either at the surface or in volume depending on Knudsen and Thiele number values. This study supports the idea of volume ablation followed by possible carbon fiber spallation that may explain post-flight analyses.

  15. Anisotropic viscoelastic-viscoplastic continuum model for high-density cellulose-based materials

    NASA Astrophysics Data System (ADS)

    Tjahjanto, D. D.; Girlanda, O.; Östlund, S.

    2015-11-01

    A continuum material model is developed for simulating the mechanical response of high-density cellulose-based materials subjected to stationary and transient loading. The model is formulated in an infinitesimal strain framework, where the total strain is decomposed into elastic and plastic parts. The model adopts a standard linear viscoelastic solid model expressed in terms of Boltzmann hereditary integral form, which is coupled to a rate-dependent viscoplastic formulation to describe the irreversible plastic part of the overall strain. An anisotropic hardening law with a kinematic effect is particularly adopted in order to capture the complex stress-strain hysteresis typically observed in polymeric materials. In addition, the present model accounts for the effects of material densification associated with through-thickness compression, which are captured using an exponential law typically applied in the continuum description of elasticity in porous media. Material parameters used in the present model are calibrated to the experimental data for high-density (press)boards. The experimental characterization procedures as well as the calibration of the parameters are highlighted. The results of the model simulations are systematically analyzed and validated against the corresponding experimental data. The comparisons show that the predictions of the present model are in very good agreement with the experimental observations for both stationary and transient load cases.

  16. Modeling aerosol emissions from the combustion of composite materials

    NASA Technical Reports Server (NTRS)

    Roop, J. A.; Caldwell, D. J.; Kuhlmann, K. J.

    1994-01-01

    The use of advanced composite materials (ACM) in the B-2 bomber, composite armored vehicle, and F-22 advanced tactical fighter has rekindled interest concerning the health risk of burned or burning ACM. The objective of this work was to determine smoke production from burning ACM and its toxicity. A commercial version of the UPITT II combustion toxicity method developed at the University of Pittsburgh, and subsequently refined through a US Army-funded basic research project, was used to established controlled combustion conditions which were selected to evaluate real-world exposure scenarios. Production and yield of toxic species varied with the combustion conditions. Previous work with this method showed that the combustion conditions directly influenced the toxicity of the decomposition products from a variety of materials.

  17. Contributions to the validation of the CJS model for granular materials

    NASA Astrophysics Data System (ADS)

    Elamrani, Khadija

    1992-07-01

    Behavior model validation in the field of geotechnics is addressed, with the objective of showing the advantages and limits of the CJS (Cambou Jafari Sidoroff) behavior model for granular materials. Several levels are addressed: theoretical analysis of the CJS model to reveal consistence and first capacities; shaping (followed by validation by confrontation with other programs) of a computation code by finite elements (FINITEL) to integrate this model and prepare it for complex applications; validation of the code/model structure thus constituted by comparing its results to those of experiments in the case of nonhomogeneous (superficial foundations) problems.

  18. COMGEN-BEM: Boundary element model generation for composite materials micromechanical analysis

    NASA Technical Reports Server (NTRS)

    Goldberg, Robert K.

    1992-01-01

    Composite Model Generation-Boundary Element Method (COMGEN-BEM) is a program developed in PATRAN command language (PCL) which generates boundary element models of continuous fiber composites at the micromechanical (constituent) scale. Based on the entry of a few simple parameters such as fiber volume fraction and fiber diameter, the model geometry and boundary element model are generated. In addition, various mesh densities, material properties, fiber orientation angles, loads, and boundary conditions can be specified. The generated model can then be translated to a format consistent with a boundary element analysis code such as BEST-CMS.

  19. An overview of mesoscale material modeling with Eulerian hydrocodes

    NASA Astrophysics Data System (ADS)

    Olney, K.; Benson, D. J.; Nesterenko, V.

    2014-05-01

    Eulerian hydrocodes were originally developed for simulating strong shocks in solids and fluids, but their ability to handle arbitrarily large deformations and the formation of new free surfaces makes them attractive for simulating the deformation and failure of materials at the mesoscopic scale. A summary of several numerical techniques that have been developed to address issues that commonly arise for this class of problems is presented.

  20. Microstructure-based modelling of multiphase materials and complex structures

    NASA Astrophysics Data System (ADS)

    Werner, Ewald; Wesenjak, Robert; Fillafer, Alexander; Meier, Felix; Krempaszky, Christian

    2016-09-01

    Micromechanical approaches are frequently employed to monitor local and global field quantities and their evolution under varying mechanical and/or thermal loading scenarios. In this contribution, an overview on important methods is given that are currently used to gain insight into the deformational and failure behaviour of multiphase materials and complex structures. First, techniques to represent material microstructures are reviewed. It is common to either digitise images of real microstructures or generate virtual 2D or 3D microstructures using automated procedures (e.g. Voronoï tessellation) for grain generation and colouring algorithms for phase assignment. While the former method allows to capture exactly all features of the microstructure at hand with respect to its morphological and topological features, the latter method opens up the possibility for parametric studies with respect to the influence of individual microstructure features on the local and global stress and strain response. Several applications of these approaches are presented, comprising low and high strain behaviour of multiphase steels, failure and fracture behaviour of multiphase materials and the evolution of surface roughening of the aluminium top metallisation of semiconductor devices.

  1. Prediction of Fracture Behavior in Rock and Rock-like Materials Using Discrete Element Models

    NASA Astrophysics Data System (ADS)

    Katsaga, T.; Young, P.

    2009-05-01

    The study of fracture initiation and propagation in heterogeneous materials such as rock and rock-like materials are of principal interest in the field of rock mechanics and rock engineering. It is crucial to study and investigate failure prediction and safety measures in civil and mining structures. Our work offers a practical approach to predict fracture behaviour using discrete element models. In this approach, the microstructures of materials are presented through the combination of clusters of bonded particles with different inter-cluster particle and bond properties, and intra-cluster bond properties. The geometry of clusters is transferred from information available from thin sections, computed tomography (CT) images and other visual presentation of the modeled material using customized AutoCAD built-in dialog- based Visual Basic Application. Exact microstructures of the tested sample, including fractures, faults, inclusions and void spaces can be duplicated in the discrete element models. Although the microstructural fabrics of rocks and rock-like structures may have different scale, fracture formation and propagation through these materials are alike and will follow similar mechanics. Synthetic material provides an excellent condition for validating the modelling approaches, as fracture behaviours are known with the well-defined composite's properties. Calibration of the macro-properties of matrix material and inclusions (aggregates), were followed with the overall mechanical material responses calibration by adjusting the interfacial properties. The discrete element model predicted similar fracture propagation features and path as that of the real sample material. The path of the fractures and matrix-inclusion interaction was compared using computed tomography images. Initiation and fracture formation in the model and real material were compared using Acoustic Emission data. Analysing the temporal and spatial evolution of AE events, collected during the

  2. Material Properties from Air Puff Corneal Deformation by Numerical Simulations on Model Corneas

    PubMed Central

    Dorronsoro, Carlos; de la Hoz, Andrés; Marcos, Susana

    2016-01-01

    Objective To validate a new method for reconstructing corneal biomechanical properties from air puff corneal deformation images using hydrogel polymer model corneas and porcine corneas. Methods Air puff deformation imaging was performed on model eyes with artificial corneas made out of three different hydrogel materials with three different thicknesses and on porcine eyes, at constant intraocular pressure of 15 mmHg. The cornea air puff deformation was modeled using finite elements, and hyperelastic material parameters were determined through inverse modeling, minimizing the difference between the simulated and the measured central deformation amplitude and central-peripheral deformation ratio parameters. Uniaxial tensile tests were performed on the model cornea materials as well as on corneal strips, and the results were compared to stress-strain simulations assuming the reconstructed material parameters. Results The measured and simulated spatial and temporal profiles of the air puff deformation tests were in good agreement (< 7% average discrepancy). The simulated stress-strain curves of the studied hydrogel corneal materials fitted well the experimental stress-strain curves from uniaxial extensiometry, particularly in the 0–0.4 range. Equivalent Young´s moduli of the reconstructed material properties from air-puff were 0.31, 0.58 and 0.48 MPa for the three polymer materials respectively which differed < 1% from those obtained from extensiometry. The simulations of the same material but different thickness resulted in similar reconstructed material properties. The air-puff reconstructed average equivalent Young´s modulus of the porcine corneas was 1.3 MPa, within 18% of that obtained from extensiometry. Conclusions Air puff corneal deformation imaging with inverse finite element modeling can retrieve material properties of model hydrogel polymer corneas and real corneas, which are in good correspondence with those obtained from uniaxial extensiometry

  3. Life prediction and constitutive models for engine hot section anisotropic materials program

    NASA Technical Reports Server (NTRS)

    Swanson, G. A.

    1985-01-01

    The purpose is to develop life prediction models for coated anisotropic materials used in gas temperature airfoils. Two single crystal alloys and two coatings are now being tested. These include PWA 1480; Alloy 185; overlay coating, PWA 286; and aluminide coating, PWA 273. Constitutive models are also being developed for these materials to predict the plastic and creep strain histories of the materials in the lab tests and for actual design conditions. This nonlinear material behavior is particularily important for high temperature gas turbine applications and is basic to any life prediction system.

  4. Micromechanical modeling of the multiphysical behavior of smart materials using the variational asymptotic method

    NASA Astrophysics Data System (ADS)

    Tang, Tian; Yu, Wenbin

    2009-12-01

    A multiphysics micromechanics model is developed to predict the effective properties as well as the local fields of periodic smart materials responsive to fully coupled electric, magnetic, thermal and mechanical fields. This work is based on the framework of the variational asymptotic method for unit cell homogenization (VAMUCH), a recently developed micromechanics modeling scheme. To treat the general microstructure of smart materials, we implemented this model using the finite element technique. Several examples of smart materials are used to demonstrate the application of the proposed model for prediction of multiphysical behavior. A preliminary version of this paper was presented at the 2008 ASME Conference on Smart Materials, Adaptive Structures and Intelligent Systems, Ellicott City, MD, USA.

  5. Geometry generation challenges for modelling and analysis of micro-structured materials

    NASA Astrophysics Data System (ADS)

    McMillan, A. J.

    2015-02-01

    Engineers evaluating the performance of a component at the design stage will typically convert Computer Aided Design (CAD) geometry into a Finite Element model, and run a Finite Element Analysis (FEA) to determine deformations and stress levels as a result of applied loads or displacements. The analysis results would then be interpreted by comparing them with the required duty of the component. For metallic components, homogeneous and isotropic material properties are generally assumed - "macro-scale" modelling. For components to be manufactured from composite materials, models may represent heterogeneity at the ply level, and orthotropic material properties applied with appropriate directionality. This ply-level modelling is often termed "meso-scale" modelling. Engineering interpretation of failure in materials is often based on empirical understanding of experimental data. This approach is generally robust: safety critical components would always be subject to validation by means of a suitable programme of testing. The aspect that is missing is the opportunity to improve understanding of the material performance by investigating the material performance at the "micro-scale". This paper describes computational algorithms for generating random geometries exhibiting similar characteristics to those seen at the "micro-scale" in real materials, and the use of these to predict the influence of the "micro-scale" structure on the "macro-scale" material performance.

  6. Rheological and physical characteristics of crustal-scaled materials for centrifuge analogue modelling

    NASA Astrophysics Data System (ADS)

    Waffle, Lindsay; Godin, Laurent; Harris, Lyal B.; Kontopoulou, M.

    2016-05-01

    We characterize a set of analogue materials used for centrifuge analogue modelling simulating deformation at different levels in the crust simultaneously. Specifically, we improve the rheological characterization in the linear viscoelastic region of materials for the lower and middle crust, and cohesive synthetic sands without petroleum-binding agents for the upper crust. Viscoelastic materials used in centrifuge analogue modelling demonstrate complex dynamic behaviour, so viscosity alone is insufficient to determine if a material will be an effective analogue. Two series of experiments were conducted using an oscillating bi-conical plate rheometer to measure the storage and loss moduli and complex viscosities of several modelling clays and silicone putties. Tested materials exhibited viscoelastic and shear-thinning behaviour. The silicone putties and some modelling clays demonstrated viscous-dominant behaviour and reached Newtonian plateaus at strain rates < 0.5 × 10-2 s-1, while other modelling clays demonstrated elastic-dominant power-law relationships. Based on these results, the elastic-dominant modelling clay is recommended as an analogue for basement cratons. Inherently cohesive synthetic sands produce fine-detailed fault and fracture patterns, and developed thrust, strike-slip, and extensional faults in simple centrifuge test models. These synthetic sands are recommended as analogues for the brittle upper crust. These new results increase the accuracy of scaling analogue models to prototype. Additionally, with the characterization of three new materials, we propose a complete lithospheric profile of analogue materials for centrifuge modelling, allowing future studies to replicate a broader range of crustal deformation behaviours.

  7. Rheological and physical characteristics of crustal-scaled materials for centrifuge analogue modelling

    NASA Astrophysics Data System (ADS)

    Waffle, Lindsay; Godin, Laurent; Harris, Lyal B.; Kontopoulou, M.

    2016-05-01

    We characterize a set of analogue materials used for centrifuge analogue modelling simulating deformation at different levels in the crust simultaneously. Specifically, we improve the rheological characterization in the linear viscoelastic region of materials for the lower and middle crust, and cohesive synthetic sands without petroleum-binding agents for the upper crust. Viscoelastic materials used in centrifuge analogue modelling demonstrate complex dynamic behaviour, so viscosity alone is insufficient to determine if a material will be an effective analogue. Two series of experiments were conducted using an oscillating bi-conical plate rheometer to measure the storage and loss moduli and complex viscosities of several modelling clays and silicone putties. Tested materials exhibited viscoelastic and shear-thinning behaviour. The silicone putties and some modelling clays demonstrated viscous-dominant behaviour and reached Newtonian plateaus at strain rates < 0.5 × 10-2 s-1, while other modelling clays demonstrated elastic-dominant power-law relationships. Based on these results, the elastic-dominant modelling clay is recommended as an analogue for basement cratons. Inherently cohesive synthetic sands produce fine-detailed fault and fracture patterns, and developed thrust, strike-slip, and extensional faults in simple centrifuge test models. These synthetic sands are recommended as analogues for the brittle upper crust. These new results increase the accuracy of scaling analogue models to prototype. Additionally, with the characterization of three new materials, we propose a complete lithospheric profile of analogue materials for centrifuge modelling, allowing future studies to replicate a broader range of crustal deformation behaviours.

  8. Impact Testing of Aluminum 2024 and Titanium 6Al-4V for Material Model Development

    NASA Technical Reports Server (NTRS)

    Pereira, J. Michael; Revilock, Duane M.; Lerch, Bradley A.; Ruggeri, Charles R.

    2013-01-01

    One of the difficulties with developing and verifying accurate impact models is that parameters such as high strain rate material properties, failure modes, static properties, and impact test measurements are often obtained from a variety of different sources using different materials, with little control over consistency among the different sources. In addition there is often a lack of quantitative measurements in impact tests to which the models can be compared. To alleviate some of these problems, a project is underway to develop a consistent set of material property, impact test data and failure analysis for a variety of aircraft materials that can be used to develop improved impact failure and deformation models. This project is jointly funded by the NASA Glenn Research Center and the FAA William J. Hughes Technical Center. Unique features of this set of data are that all material property data and impact test data are obtained using identical material, the test methods and procedures are extensively documented and all of the raw data is available. Four parallel efforts are currently underway: Measurement of material deformation and failure response over a wide range of strain rates and temperatures and failure analysis of material property specimens and impact test articles conducted by The Ohio State University; development of improved numerical modeling techniques for deformation and failure conducted by The George Washington University; impact testing of flat panels and substructures conducted by NASA Glenn Research Center. This report describes impact testing which has been done on aluminum (Al) 2024 and titanium (Ti) 6Al-4vanadium (V) sheet and plate samples of different thicknesses and with different types of projectiles, one a regular cylinder and one with a more complex geometry incorporating features representative of a jet engine fan blade. Data from this testing will be used in validating material models developed under this program. The material

  9. Modeling and Analysis of Composite Wing Sections for Improved Aeroelastic and Vibration Characteristics Using Smart Materials

    NASA Technical Reports Server (NTRS)

    Chattopadhyay, Aditi

    1996-01-01

    The objective of this research is to develop analysis procedures to investigate the coupling of composite and smart materials to improve aeroelastic and vibratory response of aerospace structures. The structural modeling must account for arbitrarily thick geometries, embedded and surface bonded sensors and actuators and imperfections, such as delamination. Changes in the dynamic response due to the presence of smart materials and delaminations is investigated. Experiments are to be performed to validate the proposed mathematical model.

  10. Experiments with a low-cost system for computer graphics material model acquisition

    NASA Astrophysics Data System (ADS)

    Rushmeier, Holly; Lockerman, Yitzhak; Cartwright, Luke; Pitera, David

    2015-03-01

    We consider the design of an inexpensive system for acquiring material models for computer graphics rendering applications in animation, games and conceptual design. To be useful in these applications a system must be able to model a rich range of appearances in a computationally tractable form. The range of appearance of interest in computer graphics includes materials that have spatially varying properties, directionality, small-scale geometric structure, and subsurface scattering. To be computationally tractable, material models for graphics must be compact, editable, and efficient to numerically evaluate for ray tracing importance sampling. To construct appropriate models for a range of interesting materials, we take the approach of separating out directly and indirectly scattered light using high spatial frequency patterns introduced by Nayar et al. in 2006. To acquire the data at low cost, we use a set of Raspberry Pi computers and cameras clamped to miniature projectors. We explore techniques to separate out surface and subsurface indirect lighting. This separation would allow the fitting of simple, and so tractable, analytical models to features of the appearance model. The goal of the system is to provide models for physically accurate renderings that are visually equivalent to viewing the original physical materials.

  11. Finite element implementation of a new model of slight compressibility for transversely isotropic materials.

    PubMed

    Pierrat, B; Murphy, J G; MacManus, D B; Gilchrist, M D

    2016-01-01

    Modelling transversely isotropic materials in finite strain problems is a complex task in biomechanics, and is usually addressed by using finite element (FE) simulations. The standard method developed to account for the quasi-incompressible nature of soft tissues is to decompose the strain energy function (SEF) into volumetric and deviatoric parts. However, this decomposition is only valid for fully incompressible materials, and its use for slightly compressible materials yields an unphysical response during the simulation of hydrostatic tension/compression of a transversely isotropic material. This paper presents the FE implementation as subroutines of a new volumetric model solving this deficiency in two FE codes: Abaqus and FEBio. This model also has the specificity of restoring the compatibility with small strain theory. The stress and elasticity tensors are first derived for a general SEF. This is followed by a successful convergence check using a particular SEF and a suite of single-element tests showing that this new model does not only correct the hydrostatic deficiency but may also affect stresses during shear tests (Poynting effect) and lateral stretches during uniaxial tests (Poisson's effect). These FE subroutines have numerous applications including the modelling of tendons, ligaments, heart tissue, etc. The biomechanics community should be aware of specificities of the standard model, and the new model should be used when accurate FE results are desired in the case of compressible materials. PMID:26252069

  12. Experiments for Calibration and Validation of Plasticity and Failure Material Modeling: 6061-T651 Aluminum

    SciTech Connect

    McFadden, Sam X.; Korellis, John S.; Lee, Kenneth L.; Rogillio, Brendan R.; Hatch, Paul W.

    2008-03-01

    Experimental data for material plasticity and failure model calibration and validation were obtained from 6061-T651 aluminum, in the form of a 4-in. diameter extruded rod. Model calibration data were taken from smooth tension, notched tension, and shear tests. Model validation data were provided from experiments using thin-walled tube specimens subjected to path-dependent combinations of internal pressure, extension, and torsion.

  13. Homogenization-based continuum plasticity-damage model for ductile failure of materials containing heterogeneities

    NASA Astrophysics Data System (ADS)

    Ghosh, Somnath; Bai, Jie; Paquet, Daniel

    2009-07-01

    This paper develops an accurate and computationally efficient homogenization-based continuum plasticity-damage (HCPD) model for macroscopic analysis of ductile failure in porous ductile materials containing brittle inclusions. Example of these materials are cast alloys such as aluminum and metal matrix composites. The overall framework of the HCPD model follows the structure of the anisotropic Gurson-Tvergaard-Needleman (GTN) type elasto-plasticity model for porous ductile materials. The HCPD model is assumed to be orthotropic in an evolving material principal coordinate system throughout the deformation history. The GTN model parameters are calibrated from homogenization of evolving variables in representative volume elements (RVE) of the microstructure containing inclusions and voids. Micromechanical analyses for this purpose are conducted by the locally enriched Voronoi cell finite element model (LE-VCFEM) [Hu, C., Ghosh, S., 2008. Locally enhanced Voronoi cell finite element model (LE-VCFEM) for simulating evolving fracture in ductile microstructures containing inclusions. Int. J. Numer. Methods Eng. 76(12), 1955-1992]. The model also introduces a novel void nucleation criterion from micromechanical damage evolution due to combined inclusion and matrix cracking. The paper discusses methods for estimating RVE length scales in microstructures with non-uniform dispersions, as well as macroscopic characteristic length scales for non-local constitutive models. Comparison of results from the anisotropic HCPD model with homogenized micromechanics shows excellent agreement. The HCPD model has a huge efficiency advantage over micromechanics models. Hence, it is a very effective tool in predicting macroscopic damage in structures with direct reference to microstructural composition.

  14. Contaminant tailing in highly heterogeneous porous formations: Sensitivity on model selection and material properties

    NASA Astrophysics Data System (ADS)

    Maghrebi, Mahdi; Jankovic, Igor; Weissmann, Gary S.; Matott, L. Shawn; Allen-King, Richelle M.; Rabideau, Alan J.

    2015-12-01

    Coupled impacts of slow advection, diffusion and sorption were investigated using two heterogeneity models that differ in structure and in the mathematical framework that was used to simulate flow and transport and to quantify contaminant tailing. Both models were built using data from a highly heterogeneous exposure of the Borden Aquifer at a site located 2 km north-west of the Stanford-Waterloo experimental site at Canadian Forces Base Borden, Ontario, Canada. The inclusions-based model used a simplified representation of the different materials found at the site, while the second model was based on transitional probability geostatistics of the formation. These two models were used to investigate sensitivity of contaminant tailing on model selection and on geometric and material properties. While simulations were based on data collected at Borden, models were exercised beyond the geometric and material properties that characterize the site. Various realizations have identified very low conductive silty clay, found at volume fraction of 23.4%, as the material with dominant influence on tailing, and vertical diffusion in and out of low conductive units, affected by sorption, as the dominant transport mechanism causing tailing. The two models yielded almost identical transport results when vertical correlation lengths of silty clay were matched. Several practical implications relevant for characterization of low conductive units were identified and briefly discussed.

  15. Application and limitations of a mass transfer VOC emission model for a dry building material

    NASA Astrophysics Data System (ADS)

    Crawford, S.; Lungu, C. T.

    2013-12-01

    Volatile organic compound (VOC) emission from building materials into air has been quantified, characterized and modeled. Internal diffusion of VOC through a material based on Fick's law of diffusion is the basis for mass transfer modeling of diffusive emission used to estimate VOC concentrations in air over time. Current mass transfer models have been shown to appropriately estimate air VOC concentrations at approximate room temperature, while other research has shown that temperature has a profound effect on the diffusion coefficient, D, of VOC in a material. Here, a mass transfer model is operated at 23 °C and 40 °C using input parameters applicable for each temperature. The model estimates are validated against environmental test chamber data for styrene emission from a vinyl ester resin thermoset composite material. The model correlates well with the 23 °C chamber data, but underestimates chamber data by as much as 10-4 at 264 h for the 40 °C modeling. This suggests that the model requires adjustment for predicting VOC air concentrations at temperatures other than 23 °C.

  16. Paradigm Shift in Data Content and Informatics Infrastructure Required for Generalized Constitutive Modeling of Materials Behavior

    NASA Technical Reports Server (NTRS)

    Arnold, S. M.

    2006-01-01

    Materials property information such as composition and thermophysical/mechanical properties abound in the literature. Oftentimes, however, the corresponding response curves from which these data are determined are missing or at the very least difficult to retrieve. Further, the paradigm for collecting materials property information has historically centered on (1) properties for materials comparison/selection purposes and (2) input requirements for conventional design/analysis methods. However, just as not all materials are alike or equal, neither are all constitutive models (and thus design/ analysis methods) equal; each model typically has its own specific and often unique required materials parameters, some directly measurable and others indirectly measurable. Therefore, the type and extent of materials information routinely collected is not always sufficient to meet the current, much less future, needs of the materials modeling community. Informatics has been defined as the science concerned with gathering, manipulating, storing, retrieving, and classifying recorded information. A key aspect of informatics is its focus on understanding problems and applying information technology as needed to address those problems. The primary objective of this article is to highlight the need for a paradigm shift in materials data collection, analysis, and dissemination so as to maximize the impact on both practitioners and researchers. Our hope is to identify and articulate what constitutes "sufficient" data content (i.e., quality and quantity) for developing, characterizing, and validating sophisticated nonlinear time- and history-dependent (hereditary) constitutive models. Likewise, the informatics infrastructure required for handling the potentially massive amounts of materials data will be discussed.

  17. Engineering model for low-velocity impacts of multi-material cylinder on a rigid boundary

    NASA Astrophysics Data System (ADS)

    Buchely, M. F.; Maranon, A.; Delvare, F.

    2012-08-01

    Modern ballistic problems involve the impact of multi-material projectiles. In order to model the impact phenomenon, different levels of analysis can be developed: empirical, engineering and simulation models. Engineering models are important because they allow the understanding of the physical phenomenon of the impact materials. However, some simplifications can be assumed to reduce the number of variables. For example, some engineering models have been developed to approximate the behavior of single cylinders when impacts a rigid surface. However, the cylinder deformation depends of its instantaneous velocity. At this work, an analytical model is proposed for modeling the behavior of a unique cylinder composed of two different metals cylinders over a rigid surface. Material models are assumed as rigid-perfectly plastic. Differential equation systems are solved using a numerical Runge-Kutta method. Results are compared with computational simulations using AUTODYN 2D hydrocode. It was found a good agreement between engineering model and simulation results. Model is limited by the impact velocity which is transition at the interface point given by the hydro dynamical pressure proposed by Tate.

  18. Evaluation of advanced materials through experimental mechanics and modelling

    NASA Technical Reports Server (NTRS)

    Yang, Yii-Ching

    1993-01-01

    Composite materials have been frequently used in aerospace vehicles. Very often defects are inherited during the manufacture and damages are inherited during the construction and services. It becomes critical to understand the mechanical behavior of such composite structure before it can be further used. One good example of these composite structures is the cylindrical bottle of solid rocket motor case with accidental impact damages. Since the replacement of this cylindrical bottle is expensive, it is valuable to know how the damages affects the material, and how it can be repaired. To reach this goal, the damage must be characterized and the stress/strain field must be carefully analyzed. First the damage area, due to impact, is surveyed and identified with a shearography technique which uses the principle of speckle shearing interferometry to measure displacement gradient. Within the damage area of a composite laminate, such as the bottle of solid rocket motor case, all layers are considered to be degraded. Once a lamina being degraded the stiffness as well as strength will be drastically decreased. It becomes a critical area of failure to the whole bottle. And hence the stress/strain field within and around a damage should be accurately evaluated for failure prediction. To investigate the stress/strain field around damages a Hybrid-Numerical method which combines experimental measurement and finite element analysis is used. It is known the stress or strain at the singular point can not be accurately measured by an experimental technique. Nevertheless, if the location is far away from the singular spot, the displacement can be found accurately. Since it reflects the true displacement field locally regardless of the boundary conditions, it is an excellent input data for a finite element analysis to replace the usually assumed boundary conditions. Therefore, the Hybrid-Numerical method is chosen to avoid the difficulty and to take advantage of both experimental

  19. Mesoscale Laboratory Models of the Biodegradation of Municipal Landfill Materials

    NASA Astrophysics Data System (ADS)

    Borglin, S. E.; Hazen, T. C.; Oldenburg, C. M.; Zawislanski, P. T.

    2001-12-01

    Stabilization of municipal landfills is a critical issue involving land reuse, leachate treatment, and odor control. In an effort to increase landfill stabilization rates and decrease leachate treatment costs, municipal landfills can be operated as active aerobic or anaerobic bioreactors. Rates of settling and biodegradation were compared in three different treatments of municipal landfill materials in laboratory-scale bioreactors. Each of the three fifty-five-gallon clear acrylic tanks was fitted with pressure transducers, thermistors, neutron probe access tubes, a leachate recirculation system, gas vents, and air injection ports. The treatments applied to the tanks were (a) aerobic (air injection with leachate recirculation and venting from the top), (b) anaerobic (leachate recirculation with passive venting from the top), and (c) a control tank (passive venting from the top and no leachate recirculation). All tanks contained a 10-cm-thick layer of pea gravel at the bottom, overlain by a mixture of fresh waste materials on the order of 5-10 cm in size to an initial height of 0.55 m. Concentrations of O2, CO2 and CH4 were measured at the gas vent, and leachate was collected at the bottom drain. The water saturation in the aerobic and anaerobic tanks averaged 17 % and the control tank averaged 1 %. Relative degradation rates between the tanks were monitored by CO2 and CH4 production rates and O2 respiration rates. Respiration tests on the aerobic tank show a decrease in oxygen consumption rates from 1.3 mol/day at 20 days to 0.1 mol/day at 300 days, indicating usable organics are being depleted. The anaerobic tank produced measurable methane after 300 days that increased to 41% by volume after 370 days. Over the test period, the aerobic tank settled 30 %, the anaerobic tank 18.5 %, and the control tank 11.1 %. The concentrations of metals, nitrate, phosphate, and total organic carbon in the aerobic tank leachate are an order of magnitude lower than in the anaerobic

  20. Evaluation of advanced materials through experimental mechanics and modelling

    NASA Astrophysics Data System (ADS)

    Yang, Yii-Ching

    1993-11-01

    Composite materials have been frequently used in aerospace vehicles. Very often defects are inherited during the manufacture and damages are inherited during the construction and services. It becomes critical to understand the mechanical behavior of such composite structure before it can be further used. One good example of these composite structures is the cylindrical bottle of solid rocket motor case with accidental impact damages. Since the replacement of this cylindrical bottle is expensive, it is valuable to know how the damages affects the material, and how it can be repaired. To reach this goal, the damage must be characterized and the stress/strain field must be carefully analyzed. First the damage area, due to impact, is surveyed and identified with a shearography technique which uses the principle of speckle shearing interferometry to measure displacement gradient. Within the damage area of a composite laminate, such as the bottle of solid rocket motor case, all layers are considered to be degraded. Once a lamina being degraded the stiffness as well as strength will be drastically decreased. It becomes a critical area of failure to the whole bottle. And hence the stress/strain field within and around a damage should be accurately evaluated for failure prediction. To investigate the stress/strain field around damages a Hybrid-Numerical method which combines experimental measurement and finite element analysis is used. It is known the stress or strain at the singular point can not be accurately measured by an experimental technique. Nevertheless, if the location is far away from the singular spot, the displacement can be found accurately. Since it reflects the true displacement field locally regardless of the boundary conditions, it is an excellent input data for a finite element analysis to replace the usually assumed boundary conditions. Therefore, the Hybrid-Numerical method is chosen to avoid the difficulty and to take advantage of both experimental

  1. Studies of synthetic protein models designed for biomolecular materials applications and model ion channels via molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Zou, Hongling

    MD simulation has become an established and powerful tool to study large macromolecular systems including proteins in explicit solvent. Here simulation is applied to two types of synthetic protein models developed for biomolecular materials applications and for understanding complex biological problems, respectively. The simulation work presented in this thesis aims to facilitate the interpretation of experimental data and to provide detailed structural and dynamic information of protein models inaccessible by experiments. Several synthetic protein models have been investigated in this thesis. Firstly, the structure and dynamics of a de novo designed amphiphilic 4-alpha-helix bundle protein model capable of binding biological metallo-porphyrin cofactors are examined. The simulation results are in agreement with the experimental structural determinations available at lower resolution and limited dimension. Then the work proceeds to incorporate a more comprehensive nonbiological conjugated chromophore into this peptide model. The results show that the protein module plays an important role in controlling the chromophore's conformation and dynamics that are critical to optimize its functionality. Secondly, based on the success of the first work, simulation is utilized to test the viability and help improve the design of two computational designed multi-metalloporphyrins binding protein assemblies, which have different structural features and potential applications. Thirdly, the protein model idea is applied to study the mechanism of the general anesthetic binding as well. The simplified model allows for more sophisticated physical techniques, such as infrared spectroscopy, to be used. MD simulation correctly predicts the infrared frequency shift of the vibrational probes at the binding site in the presence of anesthetics. It also provides the interpretation to the experimental results and reveals the nature of the weak bonding between anesthetics and the model ion

  2. Noninteractive macroscopic reliability model for ceramic matrix composites with orthotropic material symmetry

    NASA Technical Reports Server (NTRS)

    Duffy, Stephen F.; Manderscheid, Jane M.

    1989-01-01

    A macroscopic noninteractive reliability model for ceramic matrix composites is presented. The model is multiaxial and applicable to composites that can be characterized as orthotropic. Tensorial invariant theory is used to create an integrity basis with invariants that correspond to physical mechanisms related to fracture. This integrity basis is then used to construct a failure function per unit volume (or area) of material. It is assumed that the overall strength of the composite is governed by weakest link theory. This leads to a Weibull type model similar in nature to the principle of independent action (PIA) model for isotropic monolithic ceramics. An experimental program to obtain model parameters is briefly discussed. In addition, qualitative features of the model are illustrated by presenting reliability surfaces for various model parameters.

  3. Fuzzy multi-objective chance-constrained programming model for hazardous materials transportation

    NASA Astrophysics Data System (ADS)

    Du, Jiaoman; Yu, Lean; Li, Xiang

    2016-04-01

    Hazardous materials transportation is an important and hot issue of public safety. Based on the shortest path model, this paper presents a fuzzy multi-objective programming model that minimizes the transportation risk to life, travel time and fuel consumption. First, we present the risk model, travel time model and fuel consumption model. Furthermore, we formulate a chance-constrained programming model within the framework of credibility theory, in which the lengths of arcs in the transportation network are assumed to be fuzzy variables. A hybrid intelligent algorithm integrating fuzzy simulation and genetic algorithm is designed for finding a satisfactory solution. Finally, some numerical examples are given to demonstrate the efficiency of the proposed model and algorithm.

  4. Nitride Fuel Modeling Recommendation for Nitride Fuel Material Property Measurement Priority

    SciTech Connect

    William Carmack; Richard Moore

    2005-09-01

    The purpose of this effort was to provide the basis for a model that effectively predicts nitride fuel behavior. Material property models developed for the uranium nitride fuel system have been used to approximate the general behavior of nitride fuels with specific property models for the transuranic nitride fuels utilized as they become available. The AFCI fuel development program now has the means for predicting the behavior of the transuranic nitride fuel compositions. The key data and models needed for input into this model include: Thermal conductivity with burnup Fuel expansion coefficient Fuel swelling with burnup Fission gas release with burnup. Although the fuel performance model is a fully functional FEA analysis tool, it is limited by the input data and models.

  5. Modeling river total bed material load discharge using artificial intelligence approaches (based on conceptual inputs)

    NASA Astrophysics Data System (ADS)

    Roushangar, Kiyoumars; Mehrabani, Fatemeh Vojoudi; Shiri, Jalal

    2014-06-01

    This study presents Artificial Intelligence (AI)-based modeling of total bed material load through developing the accuracy level of the predictions of traditional models. Gene expression programming (GEP) and adaptive neuro-fuzzy inference system (ANFIS)-based models were developed and validated for estimations. Sediment data from Qotur River (Northwestern Iran) were used for developing and validation of the applied techniques. In order to assess the applied techniques in relation to traditional models, stream power-based and shear stress-based physical models were also applied in the studied case. The obtained results reveal that developed AI-based models using minimum number of dominant factors, give more accurate results than the other applied models. Nonetheless, it was revealed that k-fold test is a practical but high-cost technique for complete scanning of applied data and avoiding the over-fitting.

  6. Advances in modeling sorption and diffusion of moisture in porous reactive materials.

    PubMed

    Harley, Stephen J; Glascoe, Elizabeth A; Lewicki, James P; Maxwell, Robert S

    2014-06-23

    Water-vapor-uptake experiments were performed on a silica-filled poly(dimethylsiloxane) (PDMS) network and modeled by using two different approaches. The data was modeled by using established methods and the model parameters were used to predict moisture uptake in a sample. The predictions are reasonably good, but not outstanding; many of the shortcomings of the modeling are discussed. A high-fidelity modeling approach is derived and used to improve the modeling of moisture uptake and diffusion. Our modeling approach captures the physics and kinetics of diffusion and adsorption/desorption, simultaneously. It predicts uptake better than the established method; more importantly, it is also able to predict outgassing. The material used for these studies is a filled-PDMS network; physical interpretations concerning the sorption and diffusion of moisture in this network are discussed.

  7. Synthesis, Characterization, and Modeling of Nanotube Materials with Variable Stiffness Tethers

    NASA Technical Reports Server (NTRS)

    Frankland, S. J. V.; Herzog, M. N.; Odegard, G. M.; Gates, T. S.; Fay, C. C.

    2004-01-01

    Synthesis, mechanical testing, and modeling have been performed for carbon nanotube based materials. Tests using nanoindentation indicated a six-fold enhancement in the storage modulus when comparing the base material (no nanotubes) to the composite that contained 5.3 wt% of nanotubes. To understand how crosslinking the nanotubes may further alter the stiffness, a model of the system was constructed using nanotubes crosslinked with a variable stiffness tether (VST). The model predicted that for a composite with 5 wt% nanotubes at random orientations, crosslinked with the VST, the bulk Young's modulus was reduced by 30% compared to the noncrosslinked equivalent.

  8. A Ubiquitiformal One-Dimensional Steady-State Conduction Model for a Cellular Material Rod

    NASA Astrophysics Data System (ADS)

    Li, Guan-Ying; Ou, Zhuo-Cheng; Xie, Ran; Duan, Zhuo-Ping; Huang, Feng-Lei

    2016-04-01

    A ubiquitiformal model for the one-dimensional steady-state heat transfer of a cellular material rod is developed in this paper, and the explicit analytical expressions for both the temperature distribution and the equivalent thermal conductivity are obtained. The calculated results for two kinds of dry soil are found to be in good agreement with previous experimental data. Moreover, it is demonstrated that the ubiquitiformal model is more reasonable for describing such a cellular material than the fractal one, and hence a ubiquitiformal rather than a fractal model should be considered in practical applications whenever the integral dimensional measure of a real physical object must be taken into account.

  9. Computer-based learning materials for medical education: a model production.

    PubMed

    Mooney, G A; Bligh, J G

    1997-05-01

    Computer-based learning materials (CBL or courseware) have the potential to be valuable learning resources for medical education. However, CBL has failed to realize its potential primarily because of unstructured approaches towards design and development. This paper describes the courseware development model (CDM), a conceptual model produced and used by the Medical Education Unit at The University of Liverpool. The model describes a structured multi-disciplinary approach to the design and production of CBL materials. It promotes meticulous planning, communication and organization. The CDM draws on three areas of expertise: (1) education; (2) computer science; and (3) medical content. PMID:9231139

  10. Modeling Electrostatic Fields Generated by Internal Charging of Materials in Space Radiation Environments

    NASA Technical Reports Server (NTRS)

    Minow, Joseph I.

    2011-01-01

    Internal charging is a risk to spacecraft in energetic electron environments. DICTAT, NU MIT computational codes are the most widely used engineering tools for evaluating internal charging of insulator materials exposed to these environments. Engineering tools are designed for rapid evaluation of ESD threats, but there is a need for more physics based models for investigating the science of materials interactions with energetic electron environments. Current tools are limited by the physics included in the models and ease of user implementation .... additional development work is needed to improve models.

  11. Phase-field model simulation of ferroelectric/antiferroelectric materials microstructure evolution under multiphysics loading

    NASA Astrophysics Data System (ADS)

    Zhang, Jingyi

    Ferroelectric (FE) and closely related antiferroelectric (AFE) materials have unique electromechanical properties that promote various applications in the area of capacitors, sensors, generators (FE) and high density energy storage (AFE). These smart materials with extensive applications have drawn wide interest in the industrial and scientific world because of their reliability and tunable property. However, reliability issues changes its paradigms and requires guidance from detailed mechanism theory as the materials applications are pushed for better performance. A host of modeling work were dedicated to study the macro-structural behavior and microstructural evolution in FE and AFE material under various conditions. This thesis is focused on direct observation of domain evolution under multiphysics loading for both FE and AFE material. Landau-Devonshire time-dependent phase field models were built for both materials, and were simulated in finite element software Comsol. In FE model, dagger-shape 90 degree switched domain was observed at preexisting crack tip under pure mechanical loading. Polycrystal structure was tested under same condition, and blocking effect of the growth of dagger-shape switched domain from grain orientation difference and/or grain boundary was directly observed. AFE ceramic model was developed using two sublattice theory, this model was used to investigate the mechanism of energy efficiency increase with self-confined loading in experimental tests. Consistent results was found in simulation and careful investigation of calculation results gave confirmation that origin of energy density increase is from three aspects: self-confinement induced inner compression field as the cause of increase of critical field, fringe leak as the source of elevated saturation polarization and uneven defects distribution as the reason for critical field shifting and phase transition speed. Another important affecting aspect in polycrystalline materials is the

  12. Micromechanics and constitutive models for soft active materials with phase evolution

    NASA Astrophysics Data System (ADS)

    Wang, Binglian

    Soft active materials, such as shape memory polymers, liquid crystal elastomers, soft tissues, gels etc., are materials that can deform largely in response to external stimuli. Micromechanics analysis of heterogeneous materials based on finite element method is a typically numerical way to study the thermal-mechanical behaviors of soft active materials with phase evolution. While the constitutive models that can precisely describe the stress and strain fields of materials in the process of phase evolution can not be found in the databases of some commercial finite element analysis (FEA) tools such as ANSYS or Abaqus, even the specific constitutive behavior for each individual phase either the new formed one or the original one has already been well-known. So developing a computationally efficient and general three dimensional (3D) thermal-mechanical constitutive model for soft active materials with phase evolution which can be implemented into FEA is eagerly demanded. This paper first solved this problem theoretically by recording the deformation history of each individual phase in the phase evolution process, and adopted the idea of effectiveness by regarding all the new formed phase as an effective phase with an effective deformation to make this theory computationally efficient. A user material subroutine (UMAT) code based on this theoretical constitutive model has been finished in this work which can be added into the material database in Abaqus or ANSYS and can be easily used for most soft active materials with phase evolution. Model validation also has been done through comparison between micromechanical FEA and experiments on a particular composite material, shape memory elastomeric composite (SMEC) which consisted of an elastomeric matrix and the crystallizable fibre. Results show that the micromechanics and the constitutive models developed in this paper for soft active materials with phase evolution are completely relied on.

  13. FinFET Doping; Material Science, Metrology, and Process Modeling Studies for Optimized Device Performance

    SciTech Connect

    Duffy, R.; Shayesteh, M.

    2011-01-07

    In this review paper the challenges that face doping optimization in 3-dimensional (3D) thin-body silicon devices will be discussed, within the context of material science studies, metrology methodologies, process modeling insight, ultimately leading to optimized device performance. The focus will be on ion implantation at the method to introduce the dopants to the target material.

  14. An extended Foerster-Dexter model for correlated donor-acceptor placement in solid state materials

    NASA Astrophysics Data System (ADS)

    Rotman, S. R.; Hartmann, F. X.

    1987-09-01

    The current theory of donor-acceptor interactions in solid-state materials is based on a random distribution of donors and acceptors through the crystal. In this paper, we present a model to calculate the observable transfer rates for the correlated positioning of donors and acceptors in laser materials. Chemical effects leading to such correlations are discussed.

  15. On the Use of Biaxial Properties in Modeling Annulus as a Holzapfel–Gasser–Ogden Material

    PubMed Central

    Momeni Shahraki, Narjes; Fatemi, Ali; Goel, Vijay K.; Agarwal, Anand

    2015-01-01

    Besides the biology, stresses and strains within the tissue greatly influence the location of damage initiation and mode of failure in an intervertebral disk. Finite element models of a functional spinal unit (FSU) that incorporate reasonably accurate geometry and appropriate material properties are suitable to investigate such issues. Different material models and techniques have been used to model the anisotropic annulus fibrosus, but the abilities of these models to predict damage initiation in the annulus and to explain clinically observed phenomena are unclear. In this study, a hyperelastic anisotropic material model for the annulus with two different sets of material constants, experimentally determined using uniaxial and biaxial loading conditions, were incorporated in a 3D finite element model of a ligamentous FSU. The purpose of the study was to highlight the biomechanical differences (e.g., intradiscal pressure, motion, forces, stresses, strains, etc.) due to the dissimilarity between the two sets of material properties (uniaxial and biaxial). Based on the analyses, the biaxial constants simulations resulted in better agreements with the in vitro and in vivo data, and thus are more suitable for future damage analysis and failure prediction of the annulus under complex multiaxial loading conditions. PMID:26090359

  16. Models for Curricular Materials Development: Combining Applied Development Processes with Theory

    NASA Astrophysics Data System (ADS)

    Appleton, James; Lawrenz, Frances; Craft, Elaine; Cudmore, Wynn; Hall, Jim; Waintraub, Jack

    2007-12-01

    Developing curricular materials for technical and vocational education is particularly challenging because of the comprehensive requirements for technical education and the rapidity with which technical positions are evolving. Well-educated employees are expected to have general communication, reasoning, problem-solving, and behavioral skills in addition to occupation-specific technical knowledge. Furthermore, technical and vocational education materials must meet the needs of various contexts each with its own unique array of factors which must be accommodated. To assist in the process of materials development, this paper presents a comprehensive and contextualized model as a guide for curricular developers. This model was formed through the synthesis of two theoretical and four applied models, with the outline of the applied models occurring as part of a national evaluation of the National Science Foundation's Advanced Technological Education Program. Examples illuminating the elements of the template are provided.

  17. Applicability of the modified XPP model to a description of flow behaviour of polymeric materials

    NASA Astrophysics Data System (ADS)

    Pivokonsky, Radek; Filip, Petr; Zelenkova, Jana

    2015-04-01

    A 3N-parameter (3 parameters per mode) phenomenological modification of the XPP model for a description of the rheological properties of polymer melts is proposed. The predictive/fitting capabilities of the modified XPP model are compared with the Giesekus, XPP, and modified Leonov models using various polymeric materials in steady shear and uniaxial elongational flows. Its predictability of the rheological properties of the studied materials seems to be very good, including strain hardening in uniaxial elongational flow. Consequently, the GS derivative term was implemented into this modified XPP model. Then the model contains two linear parameters per mode (relaxation time and shear modulus) and two non-linear ones (the fitting parameter simultaneously controlling both strain hardening in elongation flow and shear thinning, and the slip parameter influencing almost solely shear thinning). The efficiency of this model is tested using LDPE and HDPE materials and compared with the modified Leonov model and network-based exponential PTT and PTT-XPP models, both of them containing the GS derivative term.

  18. Life prediction and constitutive models for engine hot section anisotropic materials

    NASA Technical Reports Server (NTRS)

    Swanson, G. A.; Linask, I.; Nissley, D. M.; Norris, P. P.; Meyer, T. G.; Walker, K. P.

    1987-01-01

    The results are presented of a program designed to develop life prediction and constitutive models for two coated single crystal alloys used in gas turbine airfoils. The two alloys are PWA 1480 and Alloy 185. The two oxidation resistant coatings are PWA 273, an aluminide coating, and PWA 286, an overlay NiCoCrAlY coating. To obtain constitutive and fatigue data, tests were conducted on uncoated and coated specimens loaded in the CH76 100 CH110 , CH76 110 CH110 , CH76 111 CH110 and CH76 123 CH110 crystallographic directions. Two constitutive models are being developed and evaluated for the single crystal materials: a micromechanic model based on crystallographic slip systems, and a macroscopic model which employs anisotropic tensors to model inelastic deformation anisotropy. Based on tests conducted on the overlay coating material, constitutive models for coatings also appear feasible and two initial models were selected. A life prediction approach was proposed for coated single crystal materials, including crack initiation either in the coating or in the substrate. The coating initiated failures dominated in the tests at load levels typical of gas turbine operation. Coating life was related to coating stress/strain history which was determined from specimen data using the constitutive models.

  19. Identification and verification of a Preisach-based vector model for ferromagnetic materials

    NASA Astrophysics Data System (ADS)

    Sutor, Alexander; Bi, Shasha; Lerch, Reinhard

    2015-03-01

    In many applications of ferromagnetic materials concerning sensors and actuators, magnetic fields are rotating. In order to precisely describe the behavior of ferromagnetic materials in rotating magnetic fields, vector hysteresis models are necessary. Therefore, much effort is being put into the development of efficient vector models. For the reason of computational efficiency, models have been developed that differ from the Preisach approach and are for example based on rotationally coupled step functions. We have proposed a very efficient Preisach-based model before, which we called the rotational vector Preisach model. In this paper, we propose an extension of the rotational switching function, which improves the model characteristics for arbitrary H-field trajectories. We also introduce a set of special vectorial minor loops for the general validation and comparison of vector models. We apply those H-field trajectories to isotropic materials such as sputtered FeCo thin films as used in micromechanical systems. The vectorial minor loops can readily be utilized to evaluate the model output, and the results agree well with vectorial measurements.

  20. Single and double shock initiation modelling for high explosive materials in last three decades

    NASA Astrophysics Data System (ADS)

    Hussain, T.; Yan, Liu

    2016-08-01

    The explosives materials are normally in an energetically metastable state. These can undergo rapid chemical decomposition only if sufficient energy has first been added to get the process started. Such energy can be provided by shocks. To predict the response of these materials under impacts of shocks of different strengths and durations and at various conditions, mathematical models are used. During the last three decades, a lot of research has been carried out and several shock initiation models have been presented. The models can be divided into continuum based and physics based models. In this study the single and double shock initiation models presented in last three decades have been reviewed and the ranges of their application has been discussed.

  1. A Coupled Damage and Reaction Model for Simulating Energetic Material Response to Impact Hazards

    SciTech Connect

    BAER,MELVIN R.; DRUMHELLER,D.S.; MATHESON,E.R.

    1999-09-01

    The Baer-Nunziato multiphase reactive theory for a granulated bed of energetic material is extended to allow for dynamic damage processes, that generate new surfaces as well as porosity. The Second Law of Thermodynamics is employed to constrain the constitutive forms of the mass, momentum, and energy exchange functions as well as those for the mechanical damage model ensuring that the models will be dissipative. The focus here is on the constitutive forms of the exchange functions. The mechanical constitutive modeling is discussed in a companion paper. The mechanical damage model provides dynamic surface area and porosity information needed by the exchange functions to compute combustion rates and interphase momentum and energy exchange rates. The models are implemented in the CTH shock physics code and used to simulate delayed detonations due to impacts in a bed of granulated energetic material and an undamaged cylindrical sample.

  2. Model simulation and experiments of flow and mass transport through a nano-material gas filter

    SciTech Connect

    Yang, Xiaofan; Zheng, Zhongquan C.; Winecki, Slawomir; Eckels, Steve

    2013-11-01

    A computational model for evaluating the performance of nano-material packed-bed filters was developed. The porous effects of the momentum and mass transport within the filter bed were simulated. For the momentum transport, an extended Ergun-type model was employed and the energy loss (pressure drop) along the packed-bed was simulated and compared with measurement. For the mass transport, a bulk dsorption model was developed to study the adsorption process (breakthrough behavior). Various types of porous materials and gas flows were tested in the filter system where the mathematical models used in the porous substrate were implemented and validated by comparing with experimental data and analytical solutions under similar conditions. Good agreements were obtained between experiments and model predictions.

  3. Analysis of the absorptive behavior of photopolymer materials. Part I. Theoretical modeling

    NASA Astrophysics Data System (ADS)

    Li, Haoyu; Qi, Yue; Guo, Jinxin; Sheridan, John T.

    2015-01-01

    Photopolymers have received a great deal of attention due to their broad range of applications. The variation of their absorptive behavior during exposure is pivotal to the study of such materials. A model combining the associated electromagnetics and photochemical kinetics is presented to describe these absorptive processes. Such a model is critical in describing both self-modulations during holographic recording and also self-focusing effects. To describe the photophysical and photochemical changes taking place, a modulated equivalent electrical conductivity is introduced. Temporal variations of the concentrations of dye, monomer, and polymer are then predicted using the modified nonlocal photopolymerization driven diffusion model. The numerical convergence of the model is examined. Comparisons between the predictions of the model and experimental results, for both acrylamide/polyvinyl alcohol and Phenanthrenequinone doped poly(methyl methacrylate) photopolymer materials, are presented and analyzed in Part II of this paper.

  4. System analysis with improved thermo-mechanical fuel rod models for modeling current and advanced LWR materials in accident scenarios

    NASA Astrophysics Data System (ADS)

    Porter, Ian Edward

    A nuclear reactor systems code has the ability to model the system response in an accident scenario based on known initial conditions at the onset of the transient. However, there has been a tendency for these codes to lack the detailed thermo-mechanical fuel rod response models needed for accurate prediction of fuel rod failure. This proposed work will couple today's most widely used steady-state (FRAPCON) and transient (FRAPTRAN) fuel rod models with a systems code TRACE for best-estimate modeling of system response in accident scenarios such as a loss of coolant accident (LOCA). In doing so, code modifications will be made to model gamma heating in LWRs during steady-state and accident conditions and to improve fuel rod thermal/mechanical analysis by allowing axial nodalization of burnup-dependent phenomena such as swelling, cladding creep and oxidation. With the ability to model both burnup-dependent parameters and transient fuel rod response, a fuel dispersal study will be conducted using a hypothetical accident scenario under both PWR and BWR conditions to determine the amount of fuel dispersed under varying conditions. Due to the fuel fragmentation size and internal rod pressure both being dependent on burnup, this analysis will be conducted at beginning, middle and end of cycle to examine the effects that cycle time can play on fuel rod failure and dispersal. Current fuel rod and system codes used by the Nuclear Regulatory Commission (NRC) are compilations of legacy codes with only commonly used light water reactor materials, Uranium Dioxide (UO2), Mixed Oxide (U/PuO 2) and zirconium alloys. However, the events at Fukushima Daiichi and Three Mile Island accident have shown the need for exploration into advanced materials possessing improved accident tolerance. This work looks to further modify the NRC codes to include silicon carbide (SiC), an advanced cladding material proposed by current DOE funded research on accident tolerant fuels (ATF). Several

  5. Hierarchical fiber bundle model to investigate the complex architectures of biological materials.

    PubMed

    Pugno, Nicola M; Bosia, Federico; Abdalrahman, Tamer

    2012-01-01

    The mechanics of fiber bundles has been widely studied in the literature, and fiber bundle models in particular have provided a wealth of useful analytical and numerical results for modeling ordinary materials. These models, however, are inadequate to treat bioinspired nanostructured materials, where hierarchy, multiscale, and complex properties play a decisive role in determining the overall mechanical characteristics. Here, we develop an ad hoc hierarchical theory designed to tackle these complex architectures, thus allowing the determination of the strength of macroscopic hierarchical materials from the properties of their constituents at the nanoscale. The roles of finite size, twisting angle, and friction are also included. Size effects on the statistical distribution of fiber strengths naturally emerge without invoking best-fit or unknown parameters. A comparison between the developed theory and various experimental results on synthetic and natural materials yields considerable agreement. PMID:22400587

  6. Engineered materials characterization report, volume 3 - corrosion data and modeling update for viability assessments

    SciTech Connect

    McCright, R D

    1998-06-30

    This Engineered Materials Characterization Report (EMCR), Volume 3, discusses in considerable detail the work of the past 18 months on testing the candidate materials proposed for the waste-package (WP) container and on modeling the performance of those materials in the Yucca Mountain (YM) repository setting This report was prepared as an update of information and serves as one of the supporting documents to the Viability Assessment (VA) of the Yucca Mountain Project. Previous versions of the EMCR have provided a history and background of container-materials selection and evaluation (Volume I), a compilation of physical and mechanical properties for the WP design effort (Volume 2), and corrosion-test data and performance-modeling activities (Volume 3). Because the information in Volumes 1 and 2 is still largely current, those volumes are not being revised. As new information becomes available in the testing and modeling efforts, Volume 3 is periodically updated to include that information.

  7. Modeling of AA5083 Material-Microstructure Evolution During Butt Friction-Stir Welding

    NASA Astrophysics Data System (ADS)

    Grujicic, M.; Arakere, G.; Yalavarthy, H. V.; He, T.; Yen, C.-F.; Cheeseman, B. A.

    2010-07-01

    A concise yet a fairly comprehensive overview of the friction stir welding (FSW) process is provided. This is followed by a computational investigation in which FSW behavior of a prototypical solution-strengthened and strain-hardened aluminum alloy, AA5083-H131, is modeled using a fully coupled thermo-mechanical finite-element procedure developed in our prior study. Particular attention is given to proper modeling of the welding work-piece material behavior during the FSW process. Specifically, competition and interactions between plastic-deformation and dynamic-recrystallization processes are considered to properly account for the material-microstructure evolution in the weld nugget zone. The results showed that with proper modeling of the material behavior under high-temperature/severe-plastic-deformation conditions, significantly improved agreement can be attained between the computed and measured post-FSW residual-stress and material-strength distribution results.

  8. Modeling practical performance limits of photoelectrochemical water splitting based on the current state of materials research.

    PubMed

    Seitz, Linsey C; Chen, Zhebo; Forman, Arnold J; Pinaud, Blaise A; Benck, Jesse D; Jaramillo, Thomas F

    2014-05-01

    Photoelectrochemical (PEC) water splitting is a means to store solar energy in the form of hydrogen. Knowledge of practical limits for this process can help researchers assess their technology and guide future directions. We develop a model to quantify loss mechanisms in PEC water splitting based on the current state of materials research and calculate maximum solar-to-hydrogen (STH) conversion efficiencies along with associated optimal absorber band gaps. Various absorber configurations are modeled considering the major loss mechanisms in PEC devices. Quantitative sensitivity analyses for each loss mechanism and each absorber configuration show a profound impact of both on the resulting STH efficiencies, which can reach upwards of 25 % for the highest performance materials in a dual stacked configuration. Higher efficiencies could be reached as improved materials are developed. The results of the modeling also identify and quantify approaches that can improve system performance when working with imperfect materials.

  9. A multicontinuum progressive damage model for composite materials motivated by the kinetic theory of fracture

    NASA Astrophysics Data System (ADS)

    Schumacher, Shane Christian

    2002-01-01

    A conventional composite material for structural applications is composed of stiff reinforcing fibers embedded in a relatively soft polymer matrix, e.g. glass fibers in an epoxy matrix. Although composites have numerous advantages over traditional materials, the presence of two vastly different constituent materials has confounded analysts trying to predict failure. The inability to accurately predict the inelastic response of polymer based composites along with their ultimate failure is a significant barrier to their introduction to new applications. Polymer based composite materials also tend to exhibit rate and time dependent failure characteristics. Lack of knowledge about the rate dependent response and progressive failure of composite structures has led to the current practice of designing these structures with static properties. However, high strain rate mechanical properties can vary greatly from the static properties. The objective of this research is to develop a finite element based failure analysis tool for composite materials that incorporates strain rate hardening effects in the material failure model. The analysis method, referred to as multicontinuum theory (MCT) retains the identity of individual constituents by treating them as separate but linked continua. Retaining the constituent identities allows one to extract continuum phase averaged stress/strain fields for the constituents in a routine structural analysis. Time dependent failure is incorporated in MCT by introducing a continuum damage model into MCT. In addition to modeling time and rate dependent failure, the damage model is capable of capturing the nonlinear stress-strain response observed in composite materials.

  10. Application of surface complexation models to anion adsorption by natural materials.

    PubMed

    Goldberg, Sabine

    2014-10-01

    Various chemical models of ion adsorption are presented and discussed. Chemical models, such as surface complexation models, provide a molecular description of anion adsorption reactions using an equilibrium approach. Two such models, the constant capacitance model and the triple layer model, are described in the present study. Characteristics common to all the surface complexation models are equilibrium constant expressions, mass and charge balances, and surface activity coefficient electrostatic potential terms. Methods for determining parameter values for surface site density, capacitances, and surface complexation constants also are discussed. Spectroscopic experimental methods of establishing ion adsorption mechanisms include vibrational spectroscopy, nuclear magnetic resonance spectroscopy, electron spin resonance spectroscopy, X-ray absorption spectroscopy, and X-ray reflectivity. Experimental determinations of point of zero charge shifts and ionic strength dependence of adsorption results and molecular modeling calculations also can be used to deduce adsorption mechanisms. Applications of the surface complexation models to heterogeneous natural materials, such as soils, using the component additivity and the generalized composite approaches are described. Emphasis is on the generalized composite approach for predicting anion adsorption by soils. Continuing research is needed to develop consistent and realistic protocols for describing ion adsorption reactions on soil minerals and soils. The availability of standardized model parameter databases for use in chemical speciation-transport models is critical. PMID:24619924

  11. ALE3D Model Predictions and Materials Characterization for the Cookoff Response of PBXN-109

    SciTech Connect

    McClelland, M A; Maienschein, J L; Nichols, A L; Wardell, J F; Atwood, A I; Curran, P O

    2002-03-19

    ALE3D simulations are presented for the thermal explosion of PBXN-109 (RDX, AI, HTPB, DOA) in support of an effort by the U. S. Navy and Department of Energy (DOE) to validate computational models. The U.S. Navy is performing benchmark tests for the slow cookoff of PBXN-109 in a sealed tube. Candidate models are being tested using the ALE3D code, which can simulate the coupled thermal, mechanical, and chemical behavior during heating, ignition, and explosion. The strength behavior of the solid constituents is represented by a Steinberg-Guinan model while polynomial and gamma-law expressions are used for the Equation Of State (EOS) for the solid and gas species, respectively. A void model is employed to represent the air in gaps. ALE3D model 'parameters are specified using measurements of thermal and mechanical properties including thermal expansion, heat capacity, shear modulus, and bulk modulus. A standard three-step chemical kinetics model is used during the thermal ramp, and a pressure-dependent burn front model is employed during the rapid expansion. Parameters for the three-step kinetics model are specified using measurements of the One-Dimensional-Time-to-Explosion (ODTX), while measurements for burn rate of pristine and thermally damaged material are employed to determine parameters in the burn front model. Results are given for calculations in which heating, ignition, and explosion are modeled in a single simulation. We compare model results to measurements for the cookoff temperature and tube wall strain.

  12. A diffusivity model for predicting VOC diffusion in porous building materials based on fractal theory.

    PubMed

    Liu, Yanfeng; Zhou, Xiaojun; Wang, Dengjia; Song, Cong; Liu, Jiaping

    2015-12-15

    Most building materials are porous media, and the internal diffusion coefficients of such materials have an important influences on the emission characteristics of volatile organic compounds (VOCs). The pore structure of porous building materials has a significant impact on the diffusion coefficient. However, the complex structural characteristics bring great difficulties to the model development. The existing prediction models of the diffusion coefficient are flawed and need to be improved. Using scanning electron microscope (SEM) observations and mercury intrusion porosimetry (MIP) tests of typical porous building materials, this study developed a new diffusivity model: the multistage series-connection fractal capillary-bundle (MSFC) model. The model considers the variable-diameter capillaries formed by macropores connected in series as the main mass transfer paths, and the diameter distribution of the capillary bundles obeys a fractal power law in the cross section. In addition, the tortuosity of the macrocapillary segments with different diameters is obtained by the fractal theory. Mesopores serve as the connections between the macrocapillary segments rather than as the main mass transfer paths. The theoretical results obtained using the MSFC model yielded a highly accurate prediction of the diffusion coefficients and were in a good agreement with the VOC concentration measurements in the environmental test chamber. PMID:26291782

  13. Estimating Energy Conversion Efficiency of Thermoelectric Materials: Constant Property Versus Average Property Models

    NASA Astrophysics Data System (ADS)

    Armstrong, Hannah; Boese, Matthew; Carmichael, Cody; Dimich, Hannah; Seay, Dylan; Sheppard, Nathan; Beekman, Matt

    2016-08-01

    Maximum thermoelectric energy conversion efficiencies are calculated using the conventional "constant property" model and the recently proposed "cumulative/average property" model (Kim et al. in Proc Natl Acad Sci USA 112:8205, 2015) for 18 high-performance thermoelectric materials. We find that the constant property model generally predicts higher energy conversion efficiency for nearly all materials and temperature differences studied. Although significant deviations are observed in some cases, on average the constant property model predicts an efficiency that is a factor of 1.16 larger than that predicted by the average property model, with even lower deviations for temperature differences typical of energy harvesting applications. Based on our analysis, we conclude that the conventional dimensionless figure of merit ZT obtained from the constant property model, while not applicable for some materials with strongly temperature-dependent thermoelectric properties, remains a simple yet useful metric for initial evaluation and/or comparison of thermoelectric materials, provided the ZT at the average temperature of projected operation, not the peak ZT, is used.

  14. On the thermomechanical modelling of multiphase materials during heat treatments and subsequent forming

    NASA Astrophysics Data System (ADS)

    Caseiro, J. F.; Oliveira, J. A.; Andrade-Campos, A.

    2011-05-01

    In multiphase materials, such as steels, the metallurgical composition is achieved during the manufacture process and depends directly on the thermal path undergone by the material. This multiphase composition, as well as certain mechanical properties, can be changed through heat treatments. In these heat treatments (e.g. quenching), residual stresses typically arise during the cooling of the material. In this work, the thermomechanical modelling of multiphase materials is discussed. In the first part, a multiphase thermo-elastoplastic-viscoplastic model is presented and applied to simulate several quenching heat treatments. The model uses the Johnson-Mehl-Avrami-Kolmogorov (JMAK) equation to describe the diffusion transformation and the Koistinen-Marburger model to characterize the diffusionless martensitic transformation in non-isothermal kinetics. This allows the observation of the evolution of the different steel phases during the cooling process. However, it isn't possible to determine the residual stresses that arise in the intersection of the different phases. In the second part, the model that considers generalized multiphase transformation is compared with a multiphase homogenization model for the case of a dual-phase steel during cooling and subsequent forming. The homogenization micro-model operates over a periodic Representative Unit-Cell (RUC), detailing the heterogeneous material distribution due to the different metal phases. Therefore, it's possible to determine the residual stress fields in the intersection of the different phases. On the other hand, this model does not allow to reproduce the transformation process from austenite during cooling. Continuous cooling processes are studied in both parts. Following the heat treatment, tensile and shear test curves are presented and compared with experimental results for the second part.

  15. Statistical modeling of microstructure with applications to effective property computation in materials science

    NASA Astrophysics Data System (ADS)

    Derr, Robert E.

    We propose a class of models for microstructure in materials science, and conduct a statistical modeling process: perform image processing of the microstructure to summarize the data, perform inference and parameter estimation based on this summary data, use spatial birth-and-death processes to create Markov chain Monte Carlo simulations of the structures, perform post-modeling diagnostics and evaluate the goodness of fit via feature extraction. The proposed class of model is a hard-core/soft-shell elliptical point process---a special case of Markov point processes on geometric shapes, originally proposed by Ripley and Kelly (1977) and Baddeley and Moller (1989). This model may be utilized for the computation of certain properties, such as conductivity, of heterogeneous materials following the original work of Brown (1954) and Torquato (1985). Taking their analytical framework, one difficulty along this line is the approximation of a family of k-point probability functions (the probability that k points in a given configuration all lie within one phase of the material); these functions play a critical role in the computations. Using the elliptical point process model and Monte Carlo procedures, we study the characteristics of such functions, propose a model of the k-point probabilities based on the 2-point probability function, and compare the two approaches.

  16. Realistic micromechanical modeling and simulation of two-phase heterogeneous materials

    NASA Astrophysics Data System (ADS)

    Sreeranganathan, Arun

    This dissertation research focuses on micromechanical modeling and simulations of two-phase heterogeneous materials exhibiting anisotropic and non-uniform microstructures with long-range spatial correlations. Completed work involves development of methodologies for realistic micromechanical analyses of materials using a combination of stereological techniques, two- and three-dimensional digital image processing, and finite element based modeling tools. The methodologies are developed via its applications to two technologically important material systems, namely, discontinuously reinforced aluminum composites containing silicon carbide particles as reinforcement, and boron modified titanium alloys containing in situ formed titanium boride whiskers. Microstructural attributes such as the shape, size, volume fraction, and spatial distribution of the reinforcement phase in these materials were incorporated in the models without any simplifying assumptions. Instrumented indentation was used to determine the constitutive properties of individual microstructural phases. Micromechanical analyses were performed using realistic 2D and 3D models and the results were compared with experimental data. Results indicated that 2D models fail to capture the deformation behavior of these materials and 3D analyses are required for realistic simulations. The effect of clustering of silicon carbide particles and associated porosity on the mechanical response of discontinuously reinforced aluminum composites was investigated using 3D models. Parametric studies were carried out using computer simulated microstructures incorporating realistic microstructural attributes. The intrinsic merit of this research is the development and integration of the required enabling techniques and methodologies for representation, modeling, and simulations of complex geometry of microstructures in two- and three-dimensional space facilitating better understanding of the effects of microstructural geometry

  17. Mesoscale modeling of strain induced solid state amorphization in crystalline materials

    NASA Astrophysics Data System (ADS)

    Lei, Lei

    Solid state amorphization, and in particular crystalline to amorphous transformation, can be observed in metallic alloys, semiconductors, intermetallics, minerals, and also molecular crystals when they undergo irradiation, hydrogen gas dissolution, thermal interdiffusion, mechanical alloying, or mechanical milling. Although the amorphization mechanisms may be different, the transformation occurs due to the high level of disorder introduced into the material. Milling induced solid state amorphization is proposed to be the result of accumulation of crystal defects, specifically dislocations, as the material is subjected to large deformations during the high energy process. Thus, understanding the deformation mechanisms of crystalline materials will be the first step in studying solid state amorphization in crystalline materials, which not only has scientific contributions, but also technical consequences. A phase field dislocation dynamics (PFDD) approach is employed in this work to simulate plastic deformation of molecular crystals. This PFDD model has the advantage of tracking all of the dislocations in a material simultaneously. The model takes into account the elastic interaction between dislocations, the lattice resistance to dislocation motion, and the elastic interaction of dislocations with an external stress field. The PFDD model is employed to describe the deformation of molecular crystals with pharmaceutical applications, namely, single crystal sucrose, acetaminophen, gamma-indomethacin, and aspirin. Stress-strain curves are produced that result in expected anisotropic material response due to the activation of different slip systems and yield stresses that agree well with those from experiments. The PFDD model is coupled to a phase transformation model to study the relation between plastic deformation and the solid state amorphization of crystals that undergo milling. This model predicts the amorphous volume fraction in excellent agreement with

  18. An extended finite element formulation for modeling the response of polycrystalline materials to shock loading

    NASA Astrophysics Data System (ADS)

    Robbins, Joshua; Voth, Thomas

    2007-06-01

    The eXtended Finite Element Method (X-FEM) is a finite element based discretization technique developed originally to model dynamic crack propagation [1]. Since that time the method has been used for modeling physics ranging from static mesoscale material failure to dendrite growth. Here we adapt the recent advances of Benson et al. [2] and Belytchko et al. [3] to model shock loading of polycrystalline material. Through several demonstration problems we evaluate the method for modeling the shock response of polycrystalline materials at the mesoscale. Specifically, we use the X-FEM to model grain boundaries. This approach allows us to i) eliminate ad-hoc mixture rules for multi-material elements and ii) avoid explicitly meshing grain boundaries. ([1] N. Moes, J. Dolbow, J and T. Belytschko, 1999,``A finite element method for crack growth without remeshing,'' International Journal for Numerical Methods in Engineering, 46, 131-150. [2] E. Vitali, and D. J. Benson, 2006, ``An extended finite element formulation for contact in multi-material arbitrary Lagrangian-Eulerian calculations,'' International Journal for Numerical Methods in Engineering, 67, 1420-1444. [3] J-H Song, P. M. A. Areias and T. Belytschko, 2006, ``A method for dynamic crack and shear band propagation with phantom nodes,'' International Journal for Numerical Methods in Engineering, 67, 868-893.)

  19. Formulation and computational aspects of plasticity and damage models with application to quasi-brittle materials

    SciTech Connect

    Chen, Z.; Schreyer, H.L.

    1995-09-01

    The response of underground structures and transportation facilities under various external loadings and environments is critical for human safety as well as environmental protection. Since quasi-brittle materials such as concrete and rock are commonly used for underground construction, the constitutive modeling of these engineering materials, including post-limit behaviors, is one of the most important aspects in safety assessment. From experimental, theoretical, and computational points of view, this report considers the constitutive modeling of quasi-brittle materials in general and concentrates on concrete in particular. Based on the internal variable theory of thermodynamics, the general formulations of plasticity and damage models are given to simulate two distinct modes of microstructural changes, inelastic flow and degradation of material strength and stiffness, that identify the phenomenological nonlinear behaviors of quasi-brittle materials. The computational aspects of plasticity and damage models are explored with respect to their effects on structural analyses. Specific constitutive models are then developed in a systematic manner according to the degree of completeness. A comprehensive literature survey is made to provide the up-to-date information on prediction of structural failures, which can serve as a reference for future research.

  20. Increasing secondary and renewable material use: a chance constrained modeling approach to manage feedstock quality variation.

    PubMed

    Olivetti, Elsa A; Gaustad, Gabrielle G; Field, Frank R; Kirchain, Randolph E

    2011-05-01

    The increased use of secondary (i.e., recycled) and renewable resources will likely be key toward achieving sustainable materials use. Unfortunately, these strategies share a common barrier to economical implementation - increased quality variation compared to their primary and synthetic counterparts. Current deterministic process-planning models overestimate the economic impact of this increased variation. This paper shows that for a range of industries from biomaterials to inorganics, managing variation through a chance-constrained (CC) model enables increased use of such variable raw materials, or heterogeneous feedstocks (hF), over conventional, deterministic models. An abstract, analytical model and a quantitative model applied to an industrial case of aluminum recycling were used to explore the limits and benefits of the CC formulation. The results indicate that the CC solution can reduce cost and increase potential hF use across a broad range of production conditions through raw materials diversification. These benefits increase where the hFs exhibit mean quality performance close to that of the more homogeneous feedstocks (often the primary and synthetic materials) or have large quality variability. In terms of operational context, the relative performance grows as intolerance for batch error increases and as the opportunity to diversify the raw material portfolio increases.

  1. Advanced material modelling in numerical simulation of primary acetabular press-fit cup stability.

    PubMed

    Souffrant, R; Zietz, C; Fritsche, A; Kluess, D; Mittelmeier, W; Bader, R

    2012-01-01

    Primary stability of artificial acetabular cups, used for total hip arthroplasty, is required for the subsequent osteointegration and good long-term clinical results of the implant. Although closed-cell polymer foams represent an adequate bone substitute in experimental studies investigating primary stability, correct numerical modelling of this material depends on the parameter selection. Material parameters necessary for crushable foam plasticity behaviour were originated from numerical simulations matched with experimental tests of the polymethacrylimide raw material. Experimental primary stability tests of acetabular press-fit cups consisting of static shell assembly with consecutively pull-out and lever-out testing were subsequently simulated using finite element analysis. Identified and optimised parameters allowed the accurate numerical reproduction of the raw material tests. Correlation between experimental tests and the numerical simulation of primary implant stability depended on the value of interference fit. However, the validated material model provides the opportunity for subsequent parametric numerical studies.

  2. Object-oriented process modeling for material-at-risk estimation.

    SciTech Connect

    Kornreich, D. E.; Farman, Richard F.

    2002-01-01

    Nuclear analytical chemistry/materials characterization operations at Los Alamos support many programs related to national security. These operations work with a wide range of material masses (microgram to tens of grams) and several forms (metal, oxide, and liquid). We have used detailed flowsheets for the chemistry and characterization functions to construct a process model of the facility operations. The model, constructed with the commercially available package ExtendTMt,r acks material amounts and forms through the process of sample receiving through data return. The model calculates equipment utilization, throughput, and turnaroundtime, as well as the material-at-risk and source term as a function of time for facility safety analyses. We see that the source-term is highly dependent on the material holding time, as expected; thus, proper material management policies are essential to operating a facility within regulatory guidelines regarding material-at-risk. In addition, we see that segregation of operations based on the material used can be beneficial to the overall operations.

  3. Science-based material modeling activities at Sandia National Laboratories/California : an overview.

    SciTech Connect

    Chen, Er-Ping

    2004-08-01

    The purpose of this presentation is to provide an overview of the science-based materials modeling activities at Sandia National Laboratories, California. The main mission driver for the work is the development of predictive modeling and simulation capabilities leveraging high performance computing software and hardware. Presentation will highlight research accomplishments in several specific topics of current interest. Sandia/California has been engaged in the development of high performance computing based predictive modeling and simulation capabilities in support of the Science-Based Stockpile Stewardship Program of the U. S. Department of Energy. Of particular interest is the development of constitutive models that can efficiently and accurately predict post-failure material response and load-redistribution in systems and components. Fracture and failure are inherently multi-scale and our philosophy is to include required physics in our models at all appropriate scales. We approach the problems from the continuum point of view and intend to provide continuum models that include dominant subscale mechanisms. Moreover, numerical algorithms are needed to allow implementation of physical models in high performance computing codes such that large-scale modeling and simulation can be conducted. Other drivers of our effort include the emerging application of micro- and nano-systems and the increasing interest in biotechnology. In this presentation, our research in fracture and failure modeling, atomic-continuum coupling code development, microstructure-material properties relationships exploration, and general continuum theories advancement will be presented. Where appropriate, examples will be given to demonstrate the utility of the models.

  4. A hierarchical lattice spring model to simulate the mechanics of 2-D materials-based composites

    NASA Astrophysics Data System (ADS)

    Brely, Lucas; Bosia, Federico; Pugno, Nicola

    2015-07-01

    In the field of engineering materials, strength and toughness are typically two mutually exclusive properties. Structural biological materials such as bone, tendon or dentin have resolved this conflict and show unprecedented damage tolerance, toughness and strength levels. The common feature of these materials is their hierarchical heterogeneous structure, which contributes to increased energy dissipation before failure occurring at different scale levels. These structural properties are the key to exceptional bioinspired material mechanical properties, in particular for nanocomposites. Here, we develop a numerical model in order to simulate the mechanisms involved in damage progression and energy dissipation at different size scales in nano- and macro-composites, which depend both on the heterogeneity of the material and on the type of hierarchical structure. Both these aspects have been incorporated into a 2-dimensional model based on a Lattice Spring Model, accounting for geometrical nonlinearities and including statistically-based fracture phenomena. The model has been validated by comparing numerical results to continuum and fracture mechanics results as well as finite elements simulations, and then employed to study how structural aspects impact on hierarchical composite material properties. Results obtained with the numerical code highlight the dependence of stress distributions on matrix properties and reinforcement dispersion, geometry and properties, and how failure of sacrificial elements is directly involved in the damage tolerance of the material. Thanks to the rapidly developing field of nanocomposite manufacture, it is already possible to artificially create materials with multi-scale hierarchical reinforcements. The developed code could be a valuable support in the design and optimization of these advanced materials, drawing inspiration and going beyond biological materials with exceptional mechanical properties.

  5. A simple modelling approach for prediction of standard state real gas entropy of pure materials.

    PubMed

    Bagheri, M; Borhani, T N G; Gandomi, A H; Manan, Z A

    2014-01-01

    The performance of an energy conversion system depends on exergy analysis and entropy generation minimisation. A new simple four-parameter equation is presented in this paper to predict the standard state absolute entropy of real gases (SSTD). The model development and validation were accomplished using the Linear Genetic Programming (LGP) method and a comprehensive dataset of 1727 widely used materials. The proposed model was compared with the results obtained using a three-layer feed forward neural network model (FFNN model). The root-mean-square error (RMSE) and the coefficient of determination (r(2)) of all data obtained for the LGP model were 52.24 J/(mol K) and 0.885, respectively. Several statistical assessments were used to evaluate the predictive power of the model. In addition, this study provides an appropriate understanding of the most important molecular variables for exergy analysis. Compared with the LGP based model, the application of FFNN improved the r(2) to 0.914. The developed model is useful in the design of materials to achieve a desired entropy value.

  6. Application of macro material flow modeling to the decision making process for integrated waste management systems

    SciTech Connect

    Vigil, S.A.; Holter, G.M.

    1995-04-01

    Computer models have been used for almost a decade to model and analyze various aspects of solid waste management Commercially available models exist for estimating the capital and operating costs of landfills, waste-to-energy facilities and compost systems and for optimizing system performance along a single dimension (e.g. cost or transportation distance). An alternative to the use of currently available models is the more flexible macro material flow modeling approach in which a macro scale or regional level approach is taken. Waste materials are tracked through the complete integrated waste management cycle from generation through recycling and reuse, and finally to ultimate disposal. Such an approach has been applied by the authors to two different applications. The STELLA simulation language (for Macintosh computers) was used to model the solid waste management system of Puerto Rico. The model incorporated population projections for all 78 municipalities in Puerto Rico from 1990 to 2010, solid waste generation factors, remaining life for the existing landfills, and projected startup time for new facilities. The Pacific Northwest Laboratory has used the SimScript simulation language (for Windows computers) to model the management of solid and hazardous wastes produced during cleanup and remediation activities at the Hanford Nuclear Site.

  7. Surface characteristics modeling and performance evaluation of urban building materials using LiDAR data.

    PubMed

    Li, Xiaolu; Liang, Yu

    2015-05-20

    Analysis of light detection and ranging (LiDAR) intensity data to extract surface features is of great interest in remote sensing research. One potential application of LiDAR intensity data is target classification. A new bidirectional reflectance distribution function (BRDF) model is derived for target characterization of rough and smooth surfaces. Based on the geometry of our coaxial full-waveform LiDAR system, the integration method is improved through coordinate transformation to establish the relationship between the BRDF model and intensity data of LiDAR. A series of experiments using typical urban building materials are implemented to validate the proposed BRDF model and integration method. The fitting results show that three parameters extracted from the proposed BRDF model can distinguish the urban building materials from perspectives of roughness, specular reflectance, and diffuse reflectance. A comprehensive analysis of these parameters will help characterize surface features in a physically rigorous manner.

  8. Extended Rayleigh model of bubble evolution with material strength compared to detailed dynamic simulations

    SciTech Connect

    Glinsky, M.E.; Amendt, P.A.; Bailey, D.S.; London, R.A.; Rubenchik, A.M.; Strauss, M.

    1997-03-04

    The validity of an extended Rayleigh model for laser generated bubbles in soft tissue is examined. This model includes surface tension, viscosity, a realistic water equation of state, material strength and failure, stress wave emission, and linear growth of interface instabilities. It is compared to dynamic simulations using LATIS, which include stress wave propagation, water equation of state, material strength and failure, and viscosity. The model and the simulations are compared using 1-D spherical geometry with bubble in center and a 2-D cylindrical geometry of a laser fiber in water with a bubble formed at the end of the fiber. The model executes over 300x faster on computer than the dynamic simulations.

  9. Developing and evaluating printed education materials: a prescriptive model for quality.

    PubMed

    Bernier, M J

    1993-01-01

    Nurses are frequently called upon to develop and evaluate printed education materials (PEMs) in their role as patient educators. This article describes the use of the Evaluating Printed Education Materials (EPEM) model as a prescriptive guide and quality standard for developing new PEMs or critiquing existing ones. Outlined in the five phases of the model are a series of nursing, learning, and instructional design principles that are intended to increase the relevance, readability, and comprehensibility of PEMs for the patients and families who use them. The patient-centered focus of the model makes it applicable across nursing specialty areas and care settings. Examples of how the model can be used in the care of orthopaedic patients are presented.

  10. Cohesive Modeling of Dynamic Crack Growth in Homogeneous and Functionally Graded Materials

    SciTech Connect

    Zhang Zhengyu; Paulino, Glaucio H.; Celes, Waldemar

    2008-02-15

    This paper presents a Cohesive Zone Model (CZM) approach for investigating dynamic crack propagation in homogeneous and Functionally Graded Materials (FGMs). The failure criterion is incorporated in the CZM using both a finite cohesive strength and work to fracture in the material description. A novel CZM for FGMs is explored and incorporated into a finite element framework. The material gradation is approximated at the element level using a graded element formulation. A numerical example is provided to demonstrate the efficacy of the CZM approach, in which the influence of the material gradation on the crack growth pattern is studied.

  11. Radioactive materials in biosolids : national survey, dose modeling, and publicly owned treatment works (POTW) guidance.

    SciTech Connect

    Bastian, R. K.; Bachmaier, J. T.; Schmidt, D. W.; Salomon, S. N.; Jones, A.; Chiu, W. A.; Setlow, L. W.; Wolbarst, A. B.; Yu, C.; Goodman, J.; Lenhart, T.; Environmental Assessment; U.S. EPA; U.S. DOE; U.S. NRC; NJ Dept of Environmental Radiation; NE Ohio Regional Sewer District

    2005-01-01

    Received for publication March 1, 2004. The Nuclear Regulatory Commission (NRC) announced the availability of three new documents concerning radioactive materials in sewage sludge and ash from publicly owned treatment works (POTW). One of the documents is a report presenting the results of a volunteer survey of sewage sludge and ash samples provided by 313 POTWs. The second document is a dose modeling document, using multiple exposure pathway modeling focused on a series of generic scenarios, to track possible exposure of POTW workers and members of the general public to radioactivity from the sewage sludge or ash. The third document is a guidance report providing recommendations on the management of radioactivity in sewage sludge and ash for POTW owners and operators. This paper explains how radioactive materials enter POTWs, provides criteria for evaluating levels of radioactive material in sludge and ash, and gives a summary of the results of the survey and dose modeling efforts.

  12. Integrated models for plasma/material interaction during loss of plasma confinement.

    SciTech Connect

    Hassanein, A.

    1998-07-29

    A comprehensive computer package, High Energy Interaction with General Heterogeneous Target Systems (HEIGHTS), has been developed to evaluate the damage incurred on plasma-facing materials during loss of plasma confinement. The HEIGHTS package consists of several integrated computer models that follow the start of a plasma disruption at the scrape-off layer (SOL) through the transport of the eroded debris and splashed target materials to nearby locations as a result of the energy deposited. The package includes new models to study turbulent plasma behavior in the SOL and predicts the plasma parameters and conditions at the divertor plate. Full two-dimensional comprehensive radiation magnetohydrodynamic models are coupled with target thermodynamics and liquid hydrodynamics to evaluate the integrated response of plasma-facing materials. A brief description of the HEIGHTS package and its capabilities are given in this work with emphasis on turbulent plasma behavior in the SOL during disruptions.

  13. Investigation of Ti6Al4V Orthogonal Cutting Numerical Simulations using Different Material Models

    SciTech Connect

    Alvarez, Roberto

    2010-06-15

    Titanium alloys are materials considered as extremely difficult to cut and titanium alloy Ti6Al4V is a reference in machining of titanium. The segmented (saw toothed) chip morphology has attracted great interest in researchers because the understanding of the saw-toothed chip morphology helps to understand the chip formation mechanisms. In this study, the effect of different constitutive models on the saw-toothed chip morphology is examined in machining Ti6Al4V. The paper presents the influence of eight material constitutive modelling in the simulation of segmented chip formation. A critical comparison of outstanding process outputs as cutting force, temperature and measurable parameters for segmented chips is carried out to compare and discuss the performance of the eight different material models to each other and with experimental data.

  14. A 3D Orthotropic Strain-Rate Dependent Elastic Damage Material Model.

    SciTech Connect

    English, Shawn Allen

    2014-09-01

    A three dimensional orthotropic elastic constitutive model with continuum damage and cohesive based fracture is implemented for a general polymer matrix composite lamina. The formulation assumes the possibility of distributed (continuum) damage followed b y localized damage. The current damage activation functions are simply partially interactive quadratic strain criteria . However, the code structure allows for changes in the functions without extraordinary effort. The material model formulation, implementation, characterization and use cases are presented.

  15. Fundamental mass transfer modeling of emission of volatile organic compounds from building materials

    NASA Astrophysics Data System (ADS)

    Bodalal, Awad Saad

    In this study, a mass transfer theory based model is presented for characterizing the VOC emissions from building materials. A 3-D diffusion model is developed to describe the emissions of volatile organic compounds (VOCs) from individual sources. Then the formulation is extended to include the emissions from composite sources (system comprising an assemblage of individual sources). The key parameters for the model (The diffusion coefficient of the VOC in the source material D, and the equilibrium partition coefficient k e) were determined independently (model parameters are determined without the use of chamber emission data). This procedure eliminated to a large extent the need for emission testing using environmental chambers, which is costly, time consuming, and may be subject to confounding sink effects. An experimental method is developed and implemented to measure directly the internal diffusion (D) and partition coefficients ( ke). The use of the method is illustrated for three types of VOC's: (i) Aliphatic Hydrocarbons, (ii) Aromatic Hydrocarbons and ( iii) Aldehydes, through typical dry building materials (carpet, plywood, particleboard, vinyl floor tile, gypsum board, sub-floor tile and OSB). Then correlations for predicting D and ke based solely on commonly available properties such as molecular weight and vapour pressure were proposed for each product and type of VOC. These correlations can be used to estimate the D and ke when direct measurement data are not available, and thus facilitate the prediction of VOC emissions from the building materials using mass transfer theory. The VOC emissions from a sub-floor material (made of the recycled automobile tires), and a particleboard are measured and predicted. Finally, a mathematical model to predict the diffusion coefficient through complex sources (floor adhesive) as a function of time was developed. Then this model (for diffusion coefficient in complex sources) was used to predict the emission rate from

  16. Toward Multi-scale Modeling and simulation of conduction in heterogeneous materials

    SciTech Connect

    Lechman, Jeremy B.; Battaile, Corbett Chandler.; Bolintineanu, Dan; Cooper, Marcia A.; Erikson, William W.; Foiles, Stephen M.; Kay, Jeffrey J; Phinney, Leslie M.; Piekos, Edward S.; Specht, Paul Elliott; Wixom, Ryan R.; Yarrington, Cole

    2015-01-01

    This report summarizes a project in which the authors sought to develop and deploy: (i) experimental techniques to elucidate the complex, multiscale nature of thermal transport in particle-based materials; and (ii) modeling approaches to address current challenges in predicting performance variability of materials (e.g., identifying and characterizing physical- chemical processes and their couplings across multiple length and time scales, modeling information transfer between scales, and statically and dynamically resolving material structure and its evolution during manufacturing and device performance). Experimentally, several capabilities were successfully advanced. As discussed in Chapter 2 a flash diffusivity capability for measuring homogeneous thermal conductivity of pyrotechnic powders (and beyond) was advanced; leading to enhanced characterization of pyrotechnic materials and properties impacting component development. Chapter 4 describes success for the first time, although preliminary, in resolving thermal fields at speeds and spatial scales relevant to energetic components. Chapter 7 summarizes the first ever (as far as the authors know) application of TDTR to actual pyrotechnic materials. This is the first attempt to actually characterize these materials at the interfacial scale. On the modeling side, new capabilities in image processing of experimental microstructures and direct numerical simulation on complicated structures were advanced (see Chapters 3 and 5). In addition, modeling work described in Chapter 8 led to improved prediction of interface thermal conductance from first principles calculations. Toward the second point, for a model system of packed particles, significant headway was made in implementing numerical algorithms and collecting data to justify the approach in terms of highlighting the phenomena at play and pointing the way forward in developing and informing the kind of modeling approach originally envisioned (see Chapter 6). In

  17. Analysis of delamination in thick section composite materials using homogenized FE modeling

    NASA Astrophysics Data System (ADS)

    Lee, One-Chul

    Composite materials have various failure modes, which often coexist and interact. Interply delamination is the most frequently observed of these failure modes in laminated composite. Much previous research has been conducted to investigate the delamination phenomenon, often using computational mechanics approaches. The majority of the existing analytical models employ a zero thickness interface element to represent the delaminating interply region. This type of modeling requires explicit modeling of the delamination, which is not suitable for thick section composites. This type of modeling also introduces difficulties in predicting mode mixture. Two structural modeling approaches are proposed herein. The first one involves explicit modeling of the delamination crack, which is suitable for thin section composites. The second incorporates the delamination behavior into a homogenized constitutive model, which is appropriate for thick section composites. Both approaches utilize a nonlinear interface model with finite thickness, which models the resin rich interply zone explicitly. The thickness of the interface is treated as a constitutive parameter. An Elastic damaging model is adopted to characterize the nonlinear behavior of the interface. Several interlaminar fracture toughness tests are simulated for calibration and validation purposes. Pure mode nonlinear properties of the interface are calibrated by trial-and-error matching of P-delta curves from selected experiments. These properties are then used to simulate independent mixed mode tests for validation. Predictions of behavior and mode mixture are reasonably good, and dissipated energy due to damage also exhibits good agreement with experimentally obtained energy release rate values. For thick section composites, the proposed interface model is incorporated into an existing homogenized constitutive model. The interface is treated as one of the layers constituting the repeating sublaminate, which is the basic

  18. DDT modeling and shock compression experiments of porous or damaged energetic materials

    SciTech Connect

    Baer, M.R.; Anderson, M.U.; Graham, R.A.

    1994-05-01

    In this presentation, we present modeling of DDT in porous energetic materials and experimental studies of a time-resolved, shock compression of highly porous inert and reactive materials. This combined theoretical and experimental studies explore the nature of the microscale processes of consolidation, deformation and reaction which are key features of the shock response of porous or damaged energetic materials. The theoretical modeling is based on the theory of mixtures in which multiphase mixtures are treated in complete nonequilibrium allowing for internal boundary effects associated mass/momentum and energy exchange between phases, relative flow, rate-dependent compaction behavior, multistage chemistry and interphase boundary effects. Numerous studies of low-velocity impacts using a high resolution adaptive finite element method are presented which replicate experimental observations. The incorporation of this model into multi-material hydrocode analysis will be discussed to address the effects of confinement and its influence on accelerated combustion behavior. The experimental studies will focus on the use of PVDF piezoelectric polymer stress-rate gauge to precisely measure the input and propagating shock stress response of porous materials. In addition to single constituent porous materials, such as granular HMX, we have resolved shock waves in porous composite intermetallic powders that confirm a dispersive wave nature which is highly morphologically and material dependent. This document consists of viewgraphs from the poster session.

  19. Modeling the Behaviour of an Advanced Material Based Smart Landing Gear System for Aerospace Vehicles

    SciTech Connect

    Varughese, Byji; Dayananda, G. N.; Rao, M. Subba

    2008-07-29

    The last two decades have seen a substantial rise in the use of advanced materials such as polymer composites for aerospace structural applications. In more recent years there has been a concerted effort to integrate materials, which mimic biological functions (referred to as smart materials) with polymeric composites. Prominent among smart materials are shape memory alloys, which possess both actuating and sensory functions that can be realized simultaneously. The proper characterization and modeling of advanced and smart materials holds the key to the design and development of efficient smart devices/systems. This paper focuses on the material characterization; modeling and validation of the model in relation to the development of a Shape Memory Alloy (SMA) based smart landing gear (with high energy dissipation features) for a semi rigid radio controlled airship (RC-blimp). The Super Elastic (SE) SMA element is configured in such a way that it is forced into a tensile mode of high elastic deformation. The smart landing gear comprises of a landing beam, an arch and a super elastic Nickel-Titanium (Ni-Ti) SMA element. The landing gear is primarily made of polymer carbon composites, which possess high specific stiffness and high specific strength compared to conventional materials, and are therefore ideally suited for the design and development of an efficient skid landing gear system with good energy dissipation characteristics. The development of the smart landing gear in relation to a conventional metal landing gear design is also dealt with.

  20. Modeling ozone removal to indoor materials, including the effects of porosity, pore diameter, and thickness.

    PubMed

    Gall, Elliott T; Siegel, Jeffrey A; Corsi, Richard L

    2015-04-01

    We develop an ozone transport and reaction model to determine reaction probabilities and assess the importance of physical properties such as porosity, pore diameter, and material thickness on reactive uptake of ozone to five materials. The one-dimensional model accounts for molecular diffusion from bulk air to the air-material interface, reaction at the interface, and diffusive transport and reaction through material pore volumes. Material-ozone reaction probabilities that account for internal transport and internal pore area, γ(ipa), are determined by a minimization of residuals between predicted and experimentally derived ozone concentrations. Values of γ(ipa) are generally less than effective reaction probabilities (γ(eff)) determined previously, likely because of the inclusion of diffusion into substrates and reaction with internal surface area (rather than the use of the horizontally projected external material areas). Estimates of γ(ipa) average 1 × 10(-7), 2 × 10(-7), 4 × 10(-5), 2 × 10(-5), and 4 × 10(-7) for two types of cellulose paper, pervious pavement, Portland cement concrete, and an activated carbon cloth, respectively. The transport and reaction model developed here accounts for observed differences in ozone removal to varying thicknesses of the cellulose paper, and estimates a near constant γ(ipa) as material thickness increases from 0.02 to 0.16 cm.

  1. Managing critical materials with a technology-specific stocks and flows model.

    PubMed

    Busch, Jonathan; Steinberger, Julia K; Dawson, David A; Purnell, Phil; Roelich, Katy

    2014-01-21

    The transition to low carbon infrastructure systems required to meet climate change mitigation targets will involve an unprecedented roll-out of technologies reliant upon materials not previously widespread in infrastructure. Many of these materials (including lithium and rare earth metals) are at risk of supply disruption. To ensure the future sustainability and resilience of infrastructure, circular economy policies must be crafted to manage these critical materials effectively. These policies can only be effective if supported by an understanding of the material demands of infrastructure transition and what reuse and recycling options are possible given the future availability of end-of-life stocks. This Article presents a novel, enhanced stocks and flows model for the dynamic assessment of material demands resulting from infrastructure transitions. By including a hierarchical, nested description of infrastructure technologies, their components, and the materials they contain, this model can be used to quantify the effectiveness of recovery at both a technology remanufacturing and reuse level and a material recycling level. The model's potential is demonstrated on a case study on the roll-out of electric vehicles in the UK forecast by UK Department of Energy and Climate Change scenarios. The results suggest policy action should be taken to ensure Li-ion battery recycling infrastructure is in place by 2025 and NdFeB motor magnets should be designed for reuse. This could result in a reduction in primary demand for lithium of 40% and neodymium of 70%.

  2. Modeling the Behaviour of an Advanced Material Based Smart Landing Gear System for Aerospace Vehicles

    NASA Astrophysics Data System (ADS)

    Varughese, Byji; Dayananda, G. N.; Rao, M. Subba

    2008-07-01

    The last two decades have seen a substantial rise in the use of advanced materials such as polymer composites for aerospace structural applications. In more recent years there has been a concerted effort to integrate materials, which mimic biological functions (referred to as smart materials) with polymeric composites. Prominent among smart materials are shape memory alloys, which possess both actuating and sensory functions that can be realized simultaneously. The proper characterization and modeling of advanced and smart materials holds the key to the design and development of efficient smart devices/systems. This paper focuses on the material characterization; modeling and validation of the model in relation to the development of a Shape Memory Alloy (SMA) based smart landing gear (with high energy dissipation features) for a semi rigid radio controlled airship (RC-blimp). The Super Elastic (SE) SMA element is configured in such a way that it is forced into a tensile mode of high elastic deformation. The smart landing gear comprises of a landing beam, an arch and a super elastic Nickel-Titanium (Ni-Ti) SMA element. The landing gear is primarily made of polymer carbon composites, which possess high specific stiffness and high specific strength compared to conventional materials, and are therefore ideally suited for the design and development of an efficient skid landing gear system with good energy dissipation characteristics. The development of the smart landing gear in relation to a conventional metal landing gear design is also dealt with.

  3. PREFACE: 1st International Conference on Rheology and Modeling of Materials

    NASA Astrophysics Data System (ADS)

    Gömze, László A.

    2015-04-01

    Understanding the rheological properties of materials and their rheological behaviors during their manufacturing processes and in their applications in many cases can help to increase the efficiency and competitiveness not only of the finished goods and products but the organizations and societies also. The more scientific supported and prepared organizations develop more competitive products with better thermal, mechanical, physical, chemical and biological properties and the leading companies apply more competitive knowledge, materials, equipment and technology processes. The idea to organize in Hungary the 1st International Conference on Rheology and Modeling of Materials we have received from prospective scientists, physicists, chemists, mathematicians and engineers from Asia, Europe, North and South America including India, Korea, Russia, Turkey, Estonia, France, Italy, United Kingdom, Chile, Mexico and USA. The goals of ic-rmm1 the 1st International Conference on Rheology and Modeling of Materials are the following: • Promote new methods and results of scientific research in the fields of modeling and measurements of rheological properties and behavior of materials under processing and applications. • Change information between the theoretical and applied sciences as well as technical and technological implantations. • Promote the communication between the scientists of different disciplines, nations, countries and continents. The international conference ic-rmm1 provides a platform among the leading international scientists, researchers, PhD students and engineers for discussing recent achievements in measurement, modeling and application of rheology in materials technology and materials science of liquids, melts, solids, crystals and amorphous structures. Among the major fields of interest are the influences of material structures, mechanical stresses temperature and deformation speeds on rheological and physical properties, phase transformation of

  4. Reading materials for post-literacy: The development and testing of a model of social writing

    NASA Astrophysics Data System (ADS)

    Bhola, Harbans S.

    1989-12-01

    A model of social writing, for use in writing socially relevant, easy-to-read, follow-up books for neo-literate adults, is presented. The model was fully developed and tested in the context of a series of writers' workshops during 1981-87; and incorporates all of the three aspects of writing: the expressive, the cognitive, and the social. Specifically, the following elements are included: selection of subject and topic within a dialectic of national development needs and community learning needs; negotiable definitions of general and specific objectives; acquiring knowledge of subject matter, and establishing necessary collaboration with subject-matter specialists; content planning to choose content and language of discourse, participatively with the future community of readers; choice of treatment of content as didactic or dramatic; outlining of manuscript as argument, dialogue or story; writing easy-to-read yet interesting materials; trying out the manuscript and making revisions; working with the illustrator and the editor; and preparing the manuscript for printing. Both the development and the testing of the model involved reflection-in-action and not stand-alone research exercises. The successful use of the model in workshops to train writers of post-literacy materials provided one source of support for the model. A comparison of this model of social writing with other models of writing available in literature has provided further support for the conceptual and procedural structure of the model. Transfers of the model to other cultural settings as well as to the writing of other types of educational materials, such as distance education texts and units, have also proved effective.

  5. Helium embrittlement model and program plan for weldability of ITER materials

    SciTech Connect

    Louthan, M.R. Jr.; Kanne, W.R. Jr.; Tosten, M.H.; Rankin, D.T.; Cross, B.J.

    1997-02-01

    This report presents a refined model of how helium embrittles irradiated stainless steel during welding. The model was developed based on experimental observations drawn from experience at the Savannah River Site and from an extensive literature search. The model shows how helium content, stress, and temperature interact to produce embrittlement. The model takes into account defect structure, time, and gradients in stress, temperature and composition. The report also proposes an experimental program based on the refined helium embrittlement model. A parametric study of the effect of initial defect density on the resulting helium bubble distribution and weldability of tritium aged material is proposed to demonstrate the roll that defects play in embrittlement. This study should include samples charged using vastly different aging times to obtain equivalent helium contents. Additionally, studies to establish the minimal sample thickness and size are needed for extrapolation to real structural materials. The results of these studies should provide a technical basis for the use of tritium aged materials to predict the weldability of irradiated structures. Use of tritium charged and aged material would provide a cost effective approach to developing weld repair techniques for ITER components.

  6. A blind deconvolution method for attenuative materials based on asymmetrical Gaussian model.

    PubMed

    Jin, Haoran; Chen, Jian; Yang, Keji

    2016-08-01

    During propagation in attenuative materials, ultrasonic waves are distorted by frequency-dependent acoustic attenuation. As a result, reference signals for blind deconvolution in attenuative materials are asymmetrical and should be accurately estimated by considering attenuation. In this study, an asymmetrical Gaussian model is established to estimate the reference signals from these materials, and a blind deconvolution method based on this model is proposed. Based on the symmetrical Gaussian model, the asymmetrical one is formulated by adding an asymmetrical coefficient. Upon establishing the model, the reference signal for blind deconvolution is determined via maximum likelihood estimation, and the blind deconvolution is implemented with an orthogonal matching pursuit algorithm. To verify the feasibility of the established model, spectra of ultrasonic signals from attenuative polyethylene plates with different thicknesses are measured and estimated. The proposed blind deconvolution method is applied to the A-scan signal and B-scan image from attenuative materials. Results demonstrate that the proposed method is capable of separating overlapping echoes and therefore achieves a high temporal resolution. PMID:27586747

  7. Geomechanical Modeling to Predict Wellbore Stresses and Strains for the Design of Wellbore Seal Repair Materials

    NASA Astrophysics Data System (ADS)

    Gomez, S. P.; Sobolik, S. R.; Matteo, E. N.; Dewers, T. A.; Taha, M. R.; Stormont, J. C.

    2013-12-01

    A critical aspect of designing effective wellbore seal repair materials is predicting thermo-mechanical perturbations in local stress that can compromise seal integrity. For the DOE-NETL project 'Wellbore Seal Repair Using Nanocomposite Materials,' we are especially interested in the stress-strain history of abandoned wells, as well as changes in local pressure, stress, and temperature conditions that accompany carbon dioxide injection or brine extraction. Building on existing thermo-hydro-mechanical (THM) finite element modeling of wellbore casings subject to significant tensile and shear loads, we advance a conceptual and numerical methodology to assess responses of annulus cement and casing. Bench-scale models complement bench-top experiments of an integrated seal system in an idealized scaled wellbore mock-up being used to test candidate seal repair materials. Field scale models use the stratigraphy from a pilot CO2 injection operation to estimate the necessary mechanical properties needed for a successful repair material. We report on approaches used for adapting existing wellbore models and share preliminary results of field scale models. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND Number: 2013-6241A.

  8. An elastoplastic model based on the shakedown concept for flexible pavements unbound granular materials

    NASA Astrophysics Data System (ADS)

    Habiballah, Taha; Chazallon, Cyrille

    2005-05-01

    Nowadays, the problem of rutting of flexible pavements linked to permanent deformations occurring in the unbound layers is taken into account only by mechanistic empirical formulas. Finite element modelling of realistic boundary value problems with incremental rheological models will lead to unrealistic calculation time for large cycle numbers. The objective of the authors is to present a simplified model which can be used to model the flexible pavements rutting with the finite elements framework. This method is based on the shakedown theory developed by Zarka which is usually associated to materials like steels. It has been adapted for granular materials by introducing a yield surface taking into account the mean stress influence on the mechanical behaviour and a dependency of the hardening modulus with the stress state. The Drucker-Prager yield surface has been used with a non-associated flow rule. Comparisons with repeated load triaxial tests carried out on a subgrade soil have been done. These comparisons underline the capabilities of the model to take into account the cyclic behaviour of unbound materials for roads. Finally, a discussion, dealing with the use of the simplified method within a finite element modelling of a full-scale experiment, is presented.

  9. Charging characteristics of materials: Comparison of experimental results with simple analytical models

    NASA Technical Reports Server (NTRS)

    Purvis, C. K.; Stevens, N. J.; Oglebay, J. C.

    1977-01-01

    An understanding of the behavior of materials, of dielectrics in particular, under charged particle bombardment is essential to the prediction and prevention of the adverse effects of spacecraft charging. A one-dimensional model for charging of samples in a test facility was used in conjunction with experimental data taken to develop "material charging characteristics" for silvered Teflon. These characteristics were then used in a one-dimensional model for charging in space to examine expected response. Relative charging rates as well as relative charging levels for silvered Teflon and metal are discussed.

  10. Characterization & Modeling of Materials in Glass-To-Metal Seals: Part I

    SciTech Connect

    Chambers, Robert S.; Emery, John M.; Tandon, Rajan; Antoun, Bonnie R.; Stavig, Mark E.; Newton, Clay S.

    2014-01-01

    To support higher fidelity modeling of residual stresses in glass-to-metal (GTM) seals and to demonstrate the accuracy of finite element analysis predictions, characterization and validation data have been collected for Sandia’s commonly used compression seal materials. The temperature dependence of the storage moduli, the shear relaxation modulus master curve and structural relaxation of the Schott 8061 glass were measured and stress-strain curves were generated for SS304L VAR in small strain regimes typical of GTM seal applications spanning temperatures from 20 to 500 C. Material models were calibrated and finite element predictions are being compared to measured data to assess the accuracy of predictions.

  11. Material degradation due to moisture and temperature. Part 1: mathematical model, analysis, and analytical solutions

    NASA Astrophysics Data System (ADS)

    Xu, C.; Mudunuru, M. K.; Nakshatrala, K. B.

    2016-06-01

    The mechanical response, serviceability, and load-bearing capacity of materials and structural components can be adversely affected due to external stimuli, which include exposure to a corrosive chemical species, high temperatures, temperature fluctuations (i.e., freezing-thawing), cyclic mechanical loading, just to name a few. It is, therefore, of paramount importance in several branches of engineering—ranging from aerospace engineering, civil engineering to biomedical engineering—to have a fundamental understanding of degradation of materials, as the materials in these applications are often subjected to adverse environments. As a result of recent advancements in material science, new materials such as fiber-reinforced polymers and multi-functional materials that exhibit high ductility have been developed and widely used, for example, as infrastructural materials or in medical devices (e.g., stents). The traditional small-strain approaches of modeling these materials will not be adequate. In this paper, we study degradation of materials due to an exposure to chemical species and temperature under large strain and large deformations. In the first part of our research work, we present a consistent mathematical model with firm thermodynamic underpinning. We then obtain semi-analytical solutions of several canonical problems to illustrate the nature of the quasi-static and unsteady behaviors of degrading hyperelastic solids.

  12. Material degradation due to moisture and temperature. Part 1: mathematical model, analysis, and analytical solutions

    NASA Astrophysics Data System (ADS)

    Xu, C.; Mudunuru, M. K.; Nakshatrala, K. B.

    2016-11-01

    The mechanical response, serviceability, and load-bearing capacity of materials and structural components can be adversely affected due to external stimuli, which include exposure to a corrosive chemical species, high temperatures, temperature fluctuations (i.e., freezing-thawing), cyclic mechanical loading, just to name a few. It is, therefore, of paramount importance in several branches of engineering—ranging from aerospace engineering, civil engineering to biomedical engineering—to have a fundamental understanding of degradation of materials, as the materials in these applications are often subjected to adverse environments. As a result of recent advancements in material science, new materials such as fiber-reinforced polymers and multi-functional materials that exhibit high ductility have been developed and widely used, for example, as infrastructural materials or in medical devices (e.g., stents). The traditional small-strain approaches of modeling these materials will not be adequate. In this paper, we study degradation of materials due to an exposure to chemical species and temperature under large strain and large deformations. In the first part of our research work, we present a consistent mathematical model with firm thermodynamic underpinning. We then obtain semi-analytical solutions of several canonical problems to illustrate the nature of the quasi-static and unsteady behaviors of degrading hyperelastic solids.

  13. A model-reduction approach in micromechanics of materials preserving the variational structure of constitutive relations

    NASA Astrophysics Data System (ADS)

    Michel, Jean-Claude; Suquet, Pierre

    2016-05-01

    In 2003 the authors proposed a model-reduction technique, called the Nonuniform Transformation Field Analysis (NTFA), based on a decomposition of the local fields of internal variables on a reduced basis of modes, to analyze the effective response of composite materials. The present study extends and improves on this approach in different directions. It is first shown that when the constitutive relations of the constituents derive from two potentials, this structure is passed to the NTFA model. Another structure-preserving model, the hybrid NTFA model of Fritzen and Leuschner, is analyzed and found to differ (slightly) from the primal NTFA model (it does not exhibit the same variational upper bound character). To avoid the "on-line" computation of local fields required by the hybrid model, new reduced evolution equations for the reduced variables are proposed, based on an expansion to second order (TSO) of the potential of the hybrid model. The coarse dynamics can then be entirely expressed in terms of quantities which can be pre-computed once for all. Roughly speaking, these pre-computed quantities depend only on the average and fluctuations per phase of the modes and of the associated stress fields. The accuracy of the new NTFA-TSO model is assessed by comparison with full-field simulations. The acceleration provided by the new coarse dynamics over the full-field computations (and over the hybrid model) is then spectacular, larger by three orders of magnitude than the acceleration due to the sole reduction of unknowns.

  14. Validity of Various Approaches to Global Kinetic Modeling of Material Lifetimes

    SciTech Connect

    Burnham, A K; Dinh, L N

    2006-09-11

    Chemical kinetic modeling has been used for many years in process optimization, estimating real-time material performance, and lifetime prediction. Chemists have tended towards developing detailed mechanistic models, while engineers have tended towards global or lumped models. Many, if not most, applications use global models by necessity, since it is impractical or impossible to develop a rigorous mechanistic model. Model fitting acquired a bad connotation in the thermal analysis community after that community realized a decade after other disciplines that deriving kinetic parameters for an assumed model from a single heating rate produced unreliable and sometimes nonsensical results. In its place, advanced isoconversional methods, which have their roots in the Friedman and Ozawa-Flynn-Wall methods of the 1960s, have become increasingly popular. In fact, as pointed out by the ICTAC kinetics project in 2000, valid kinetic parameters can be derived by both isoconversional and model fitting methods as long as a diverse set of thermal histories are used to derive the kinetic parameters. The current paper extends the understanding from that project to give a better appreciation of the strengths and weaknesses of isoconversional and model-fitting approaches. Examples are given from a variety of data sets.

  15. Modeling and computation of deflagration-to-detonation transition in reactive granular materials

    SciTech Connect

    Baer, M.R.; Benner, R.E.; Gross, R.J.; Nunziato, J.W.

    1985-01-01

    In this paper, we present a multiphase flow model of the combustion of a gas-permeable reactive granular material. In particular, we focus on a model of the physical-chemical processes associated with the transition from deflagration to detonation in granular explosives and propellants. Two numerical strategies are discussed that are aimed toward multidimensional computations. Comparison of our results with experimental data for the explosives CP and HMX suggests that a thermodynamically consistent model can describe the flame spread processes associated with convective burning, compressive deflagration, and detonation.

  16. FRAPCON-3: Modifications to fuel rod material properties and performance models for high-burnup application

    SciTech Connect

    Lanning, D.D.; Beyer, C.E.; Painter, C.L.

    1997-12-01

    This volume describes the fuel rod material and performance models that were updated for the FRAPCON-3 steady-state fuel rod performance code. The property and performance models were changed to account for behavior at extended burnup levels up to 65 Gwd/MTU. The property and performance models updated were the fission gas release, fuel thermal conductivity, fuel swelling, fuel relocation, radial power distribution, solid-solid contact gap conductance, cladding corrosion and hydriding, cladding mechanical properties, and cladding axial growth. Each updated property and model was compared to well characterized data up to high burnup levels. The installation of these properties and models in the FRAPCON-3 code along with input instructions are provided in Volume 2 of this report and Volume 3 provides a code assessment based on comparison to integral performance data. The updated FRAPCON-3 code is intended to replace the earlier codes FRAPCON-2 and GAPCON-THERMAL-2. 94 refs., 61 figs., 9 tabs.

  17. A nonlinear manifold-based reduced order model for multiscale analysis of heterogeneous hyperelastic materials

    NASA Astrophysics Data System (ADS)

    Bhattacharjee, Satyaki; Matouš, Karel

    2016-05-01

    A new manifold-based reduced order model for nonlinear problems in multiscale modeling of heterogeneous hyperelastic materials is presented. The model relies on a global geometric framework for nonlinear dimensionality reduction (Isomap), and the macroscopic loading parameters are linked to the reduced space using a Neural Network. The proposed model provides both homogenization and localization of the multiscale solution in the context of computational homogenization. To construct the manifold, we perform a number of large three-dimensional simulations of a statistically representative unit cell using a parallel finite strain finite element solver. The manifold-based reduced order model is verified using common principles from the machine-learning community. Both homogenization and localization of the multiscale solution are demonstrated on a large three-dimensional example and the local microscopic fields as well as the homogenized macroscopic potential are obtained with acceptable engineering accuracy.

  18. Nonlinear structural analysis of a turbine airfoil using the Walker viscoplastic material model for B1900 + Hf

    NASA Technical Reports Server (NTRS)

    Meyer, T. G.; Hill, J. T.; Weber, R. M.

    1988-01-01

    A viscoplastic material model for the high temperature turbine airfoil material B1900 + Hf was developed and was demonstrated in a three dimensional finite element analysis of a typical turbine airfoil. The demonstration problem is a simulated flight cycle and includes the appropriate transient thermal and mechanical loads typically experienced by these components. The Walker viscoplastic material model was shown to be efficient, stable and easily used. The demonstration is summarized and the performance of the material model is evaluated.

  19. Model for charge/discharge-rate-dependent plastic flow in amorphous battery materials

    NASA Astrophysics Data System (ADS)

    Khosrownejad, S. M.; Curtin, W. A.

    2016-09-01

    Plastic flow is an important mechanism for relaxing stresses that develop due to swelling/shrinkage during charging/discharging of battery materials. Amorphous high-storage-capacity Li-Si has lower flow stresses than crystalline materials but there is evidence that the plastic flow stress depends on the conditions of charging and discharging, indicating important non-equilibrium aspects to the flow behavior. Here, a mechanistically-based constitutive model for rate-dependent plastic flow in amorphous materials, such as LixSi alloys, during charging and discharging is developed based on two physical concepts: (i) excess energy is stored in the material during electrochemical charging and discharging due to the inability of the amorphous material to fully relax during the charging/discharging process and (ii) this excess energy reduces the barriers for plastic flow processes and thus reduces the applied stresses necessary to cause plastic flow. The plastic flow stress is thus a competition between the time scales of charging/discharging and the time scales of glassy relaxation. The two concepts, as well as other aspects of the model, are validated using molecular simulations on a model Li-Si system. The model is applied to examine the plastic flow behavior of typical specimen geometries due to combined charging/discharging and stress history, and the results generally rationalize experimental observations.

  20. Models, Databases, and Simulation Tools Needed for the Realization of Integrated Computational Materials Engineering. Proceedings of the Symposium Held at Materials Science and Technology 2010

    NASA Technical Reports Server (NTRS)

    Arnold, Steven M. (Editor); Wong, Terry T. (Editor)

    2011-01-01

    Topics covered include: An Annotative Review of Multiscale Modeling and its Application to Scales Inherent in the Field of ICME; and A Multiscale, Nonlinear, Modeling Framework Enabling the Design and Analysis of Composite Materials and Structures.

  1. A new approach to hazardous materials transportation risk analysis: decision modeling to identify critical variables.

    PubMed

    Clark, Renee M; Besterfield-Sacre, Mary E

    2009-03-01

    We take a novel approach to analyzing hazardous materials transportation risk in this research. Previous studies analyzed this risk from an operations research (OR) or quantitative risk assessment (QRA) perspective by minimizing or calculating risk along a transport route. Further, even though the majority of incidents occur when containers are unloaded, the research has not focused on transportation-related activities, including container loading and unloading. In this work, we developed a decision model of a hazardous materials release during unloading using actual data and an exploratory data modeling approach. Previous studies have had a theoretical perspective in terms of identifying and advancing the key variables related to this risk, and there has not been a focus on probability and statistics-based approaches for doing this. Our decision model empirically identifies the critical variables using an exploratory methodology for a large, highly categorical database involving latent class analysis (LCA), loglinear modeling, and Bayesian networking. Our model identified the most influential variables and countermeasures for two consequences of a hazmat incident, dollar loss and release quantity, and is one of the first models to do this. The most influential variables were found to be related to the failure of the container. In addition to analyzing hazmat risk, our methodology can be used to develop data-driven models for strategic decision making in other domains involving risk.

  2. A new approach to hazardous materials transportation risk analysis: decision modeling to identify critical variables.

    PubMed

    Clark, Renee M; Besterfield-Sacre, Mary E

    2009-03-01

    We take a novel approach to analyzing hazardous materials transportation risk in this research. Previous studies analyzed this risk from an operations research (OR) or quantitative risk assessment (QRA) perspective by minimizing or calculating risk along a transport route. Further, even though the majority of incidents occur when containers are unloaded, the research has not focused on transportation-related activities, including container loading and unloading. In this work, we developed a decision model of a hazardous materials release during unloading using actual data and an exploratory data modeling approach. Previous studies have had a theoretical perspective in terms of identifying and advancing the key variables related to this risk, and there has not been a focus on probability and statistics-based approaches for doing this. Our decision model empirically identifies the critical variables using an exploratory methodology for a large, highly categorical database involving latent class analysis (LCA), loglinear modeling, and Bayesian networking. Our model identified the most influential variables and countermeasures for two consequences of a hazmat incident, dollar loss and release quantity, and is one of the first models to do this. The most influential variables were found to be related to the failure of the container. In addition to analyzing hazmat risk, our methodology can be used to develop data-driven models for strategic decision making in other domains involving risk. PMID:19087232

  3. Micromechanical and macroscopic models of ductile fracture in particle reinforced metallic materials

    NASA Astrophysics Data System (ADS)

    Hu, Chao; Bai, Jie; Ghosh, Somnath

    2007-06-01

    This paper is aimed at developing two modules contributing to the overall framework of multi-scale modelling of ductile fracture of particle reinforced metallic materials. The first module is for detailed micromechanical analysis of particle fragmentation and matrix cracking of heterogeneous microstructures. The Voronoi cell FEM for particle fragmentation is extended in this paper to incorporate ductile failure through matrix cracking in the form of void growth and coalescence using a non-local Gurson-Tvergaard-Needleman (GTN) model. In the resulting enriched Voronoi cell finite element model (VCFEM) or E-VCFEM, the assumed stress-based hybrid VCFEM formulation is overlaid with narrow bands of displacement based elements to accommodate strain softening in the constitutive behaviour. The second module develops an anisotropic plasticity-damage model in the form of the GTN model for macroscopic analysis in the multi-scale material model. Parameters in this model are calibrated from results of homogenization of microstructural variables obtained by E-VCFEM analysis of microstructural representative volume element. Numerical examples conducted yield satisfactory results.

  4. A finite element model for wave propagation in an inhomogeneous material including experimental validation

    NASA Technical Reports Server (NTRS)

    Baumeister, Kenneth J.; Dahl, Milo D.

    1987-01-01

    A finite element model was developed to solve for the acoustic pressure field in a nonhomogeneous region. The derivations from the governing equations assumed that the material properties could vary with position resulting in a nonhomogeneous variable property two-dimensional wave equation. This eliminated the necessity of finding the boundary conditions between the different materials. For a two media region consisting of part air (in the duct) and part bulk absorber (in the wall), a model was used to describe the bulk absorber properties in two directions. An experiment to verify the numerical theory was conducted in a rectangular duct with no flow and absorbing material mounted on one wall. Changes in the sound field, consisting of planar waves was measured on the wall opposite the absorbing material. As a function of distance along the duct, fairly good agreement was found in the standing wave pattern upstream of the absorber and in the decay of pressure level opposite the absorber.

  5. A finite element model for wave propagation in an inhomogeneous material including experimental validation

    NASA Technical Reports Server (NTRS)

    Baumeister, Kenneth J.; Dahl, Milo D.

    1987-01-01

    A finite element model was developed to solve for the acoustic pressure field in a nonhomogeneous region. The derivations from the governing equations assumed that the material properties could vary with position resulting in a nonhomogeneous variable property two-dimensional wave equation. This eliminated the necessity of finding the boundary conditions between the different materials. For a two media region consisting of part air (in the duct) and part bulk absorber (in the wall), a model was used to describe the bulk absorber properties in two directions. An experiment to verify the numerical theory was conducted in a rectangular duct with no flow and absorbing material mounted on one wall. Changes in the sound field, consisting of planar waves, was measured on the wall opposite the absorbing material. As a function of distance along the duct, fairly good agreement was found in the standing wave pattern upstream of the absorber and in the decay of pressure level opposite the absorber.

  6. Chemical modeling of acid-base properties of soluble biopolymers derived from municipal waste treatment materials.

    PubMed

    Tabasso, Silvia; Berto, Silvia; Rosato, Roberta; Marinos, Janeth Alicia Tafur; Ginepro, Marco; Zelano, Vincenzo; Daniele, Pier Giuseppe; Montoneri, Enzo

    2015-02-04

    This work reports a study of the proton-binding capacity of biopolymers obtained from different materials supplied by a municipal biowaste treatment plant located in Northern Italy. One material was the anaerobic fermentation digestate of the urban wastes organic humid fraction. The others were the compost of home and public gardening residues and the compost of the mix of the above residues, digestate and sewage sludge. These materials were hydrolyzed under alkaline conditions to yield the biopolymers by saponification. The biopolymers were characterized by 13C NMR spectroscopy, elemental analysis and potentiometric titration. The titration data were elaborated to attain chemical models for interpretation of the proton-binding capacity of the biopolymers obtaining the acidic sites concentrations and their protonation constants. The results obtained with the models and by NMR spectroscopy were elaborated together in order to better characterize the nature of the macromolecules. The chemical nature of the biopolymers was found dependent upon the nature of the sourcing materials.

  7. Surface Morphologies of Electrochemically Prepared Materials Simulated by Reaction-diffusion Models

    NASA Astrophysics Data System (ADS)

    Boscheto, Emerson Paulinho; Lopes, Mauro Chierici

    2005-07-01

    The emergence of spatial patterns in electrochemically formed materials opens the possibility to exploit nonlinear behavior to devise a technique for electrochemical preparation of materials with unique properties arising from their spatial organization. In this paper, we discuss the mechanism of Turing pattern formation on the electrode surface. We propose a modification of the Brusselator model, which includes an inhomogeneous influx of the autocatalytic specie. Several kinds of patterns were simulated.

  8. Data collection handbook to support modeling the impacts of radioactive material in soil

    SciTech Connect

    Yu, C.; Cheng, J.J.; Jones, L.G.; Wang, Y.Y.; Faillace, E.; Loureiro, C.; Chia, Y.P.

    1993-04-01

    A pathway analysis computer code called RESRAD has been developed for implementing US Department of Energy Residual Radioactive Material Guidelines. Hydrogeological, meteorological, geochemical, geometrical (size, area, depth), and material-related (soil, concrete) parameters are used in the RESRAD code. This handbook discusses parameter definitions, typical ranges, variations, measurement methodologies, and input screen locations. Although this handbook was developed primarily to support the application of RESRAD, the discussions and values are valid for other model applications.

  9. A nonlinear mechanics model of bio-inspired hierarchical lattice materials consisting of horseshoe microstructures

    NASA Astrophysics Data System (ADS)

    Ma, Qiang; Cheng, Huanyu; Jang, Kyung-In; Luan, Haiwen; Hwang, Keh-Chih; Rogers, John A.; Huang, Yonggang; Zhang, Yihui

    2016-05-01

    Development of advanced synthetic materials that can mimic the mechanical properties of non-mineralized soft biological materials has important implications in a wide range of technologies. Hierarchical lattice materials constructed with horseshoe microstructures belong to this class of bio-inspired synthetic materials, where the mechanical responses can be tailored to match the nonlinear J-shaped stress-strain curves of human skins. The underlying relations between the J-shaped stress-strain curves and their microstructure geometry are essential in designing such systems for targeted applications. Here, a theoretical model of this type of hierarchical lattice material is developed by combining a finite deformation constitutive relation of the building block (i.e., horseshoe microstructure), with the analyses of equilibrium and deformation compatibility in the periodical lattices. The nonlinear J-shaped stress-strain curves and Poisson ratios predicted by this model agree very well with results of finite element analyses (FEA) and experiment. Based on this model, analytic solutions were obtained for some key mechanical quantities, e.g., elastic modulus, Poisson ratio, peak modulus, and critical strain around which the tangent modulus increases rapidly. A negative Poisson effect is revealed in the hierarchical lattice with triangular topology, as opposed to a positive Poisson effect in hierarchical lattices with Kagome and honeycomb topologies. The lattice topology is also found to have a strong influence on the stress-strain curve. For the three isotropic lattice topologies (triangular, Kagome and honeycomb), the hierarchical triangular lattice material renders the sharpest transition in the stress-strain curve and relative high stretchability, given the same porosity and arc angle of horseshoe microstructure. Furthermore, a demonstrative example illustrates the utility of the developed model in the rapid optimization of hierarchical lattice materials for

  10. A collagen based vitro model of angiogenesis designed for tissue-engineering material

    NASA Astrophysics Data System (ADS)

    Feng, Ting; Chen, Yuanwei; Shi, Guoqi; Yu, Xixun; Wan, Changxiu

    2008-11-01

    Angiogenesis is central importance to tissue-engineering. Many vitro models are developed to study the mechanism of angiogenesis, making a great deal of contribution to drug development against tumor, and often may be expensive, time-consuming. Till now, few reported models have been applied to evaluating the effect of degradation fluid of tissue-engineering material to angiogenesis. In present study, we used ECV304 cell as the model cell line, type I collagen matrix that contained no stimulatory factors as a culture substratum to develop a testing model. Tube-like structure (TLS) formed within 8 h on lower density of collagen (0.2, 0.5 mg/ml), which is not found on dense collagen (1, 2 mg/ml). After ECV304 cells were seeded on the surface of collagen matrix, adherence occurred within 1 h. Soon afterwards, ECV304 cells migrated into cell aggregates, then sent out elongated cell processes to form TLS by cytoplasmic anastomosis. Proliferation was obviously perceived during the course. To investigate the efficiency of the model, we took poly(lactic acid) (PLA) degradation fluid with degradation time varying from 1 to 120 days as the testing material. TLS formation is enhanced by ECV304 cells exposed to early degradation fluid before 50-day point, and the trend of inhibition grew as the degradation time increased. Further, no formation was found in degradation fluid after 90-day point. The model is sensitive to the surrounding environment, and can demonstrate the effects of testing material quantitatively to angiogenesis. In summary, the simplicity, reproducibility and miniaturized character of the model described here may make it highly useful as a medium to test the effect of degradation fluid of tissue-engineering material to angiogenesis.

  11. Multiscale Modeling of Advanced Materials for Damage Prediction and Structural Health Monitoring

    NASA Astrophysics Data System (ADS)

    Borkowski, Luke

    Advanced aerospace materials, including fiber reinforced polymer and ceramic matrix composites, are increasingly being used in critical and demanding applications, challenging the current damage prediction, detection, and quantification methodologies. Multiscale computational models offer key advantages over traditional analysis techniques and can provide the necessary capabilities for the development of a comprehensive virtual structural health monitoring (SHM) framework. Virtual SHM has the potential to drastically improve the design and analysis of aerospace components through coupling the complementary capabilities of models able to predict the initiation and propagation of damage under a wide range of loading and environmental scenarios, simulate interrogation methods for damage detection and quantification, and assess the health of a structure. A major component of the virtual SHM framework involves having micromechanics-based multiscale composite models that can provide the elastic, inelastic, and damage behavior of composite material systems under mechanical and thermal loading conditions and in the presence of microstructural complexity and variability. Quantification of the role geometric and architectural variability in the composite microstructure plays in the local and global composite behavior is essential to the development of appropriate scale-dependent unit cells and boundary conditions for the multiscale model. Once the composite behavior is predicted and variability effects assessed, wave-based SHM simulation models serve to provide knowledge on the probability of detection and characterization accuracy of damage present in the composite. The research presented in this dissertation provides the foundation for a comprehensive SHM framework for advanced aerospace materials. The developed models enhance the prediction of damage formation as a result of ceramic matrix composite processing, improve the understanding of the effects of architectural and

  12. Modeling of the Indentation of Fiber Reinforced Materials Using Spherical Indenters

    SciTech Connect

    Gountsidou, V.; Polatoglou, H. M.

    2010-01-21

    Following the enormous development of the technology there is a great need for complex engineering materials to be studied in multilayered films at the nano-level. Careful modeling of the structure of engineering materials, using finite element analysis may reveal specific behavior of the component materials and the filling materials, such as mortars, which are the important boundaries of all the engineering materials. The instruments used for experiments are expensive and their utilization is hindered by many unexpected factors. With the help of computer programs it is possible to achieve virtual nanoindentation, a widely known non-destructive method. It is easy to model structures in whatever shape or dimensions we wish, with one or more layers and with linear or nonlinear materials in order to obtain stress, strain, displacement curves, study microhardness, etc. The purpose of this paper is to model the nanoindentation process for fiber-reinforced concrete and to study the mechanical properties as a function of the distance of a particular fibre.

  13. A Comparative Study of Material Flow Behavior in Friction Stir Welding Using Laminar and Turbulent Models

    NASA Astrophysics Data System (ADS)

    Kadian, Arun Kumar; Biswas, Pankaj

    2015-10-01

    Friction stir welding has been quite successful in joining aluminum alloy which has gained importance in almost all industrial sectors over the past two decades. It is a newer technique and therefore needs more attention in many sectors, flow of material being one among them. The material flow pattern actually helps in deciding the parameters required for particular tool geometry. The knowledge of material flow is very significant in removing defects from the weldment. In the work presented in this paper, the flow behavior of AA6061 under a threaded tool has been studied. The convective heat loss has been considered from all the surfaces, and a comparative study has been made with and without the use of temperature-dependent properties and their significance in the finite volume method model. The two types of models that have been implemented are turbulent and laminar models. Their thermal histories have been studied for all the cases. The material flow velocity has been analyzed to predict the flow of material. A swirl inside the weld material has been observed in all the simulations.

  14. Modeling of the Indentation of Fiber Reinforced Materials Using Spherical Indenters

    NASA Astrophysics Data System (ADS)

    Gountsidou, V.; Polatoglou, H. M.

    2010-01-01

    Following the enormous development of the technology there is a great need for complex engineering materials to be studied in multilayered films at the nano-level. Careful modeling of the structure of engineering materials, using finite element analysis may reveal specific behavior of the component materials and the filling materials, such as mortars, which are the important boundaries of all the engineering materials. The instruments used for experiments are expensive and their utilization is hindered by many unexpected factors. With the help of computer programs it is possible to achieve virtual nanoindentation, a widely known non-destructive method. It is easy to model structures in whatever shape or dimensions we wish, with one or more layers and with linear or nonlinear materials in order to obtain stress, strain, displacement curves, study microhardness, etc. The purpose of this paper is to model the nanoindentation process for fiber-reinforced concrete and to study the mechanical properties as a function of the distance of a particular fibre.

  15. Review of the synergies between computational modeling and experimental characterization of materials across length scales

    DOE PAGES

    Dingreville, Rémi; Karnesky, Richard A.; Puel, Guillaume; Schmitt, Jean -Hubert

    2015-11-16

    With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanicsmore » community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.« less

  16. Review of the synergies between computational modeling and experimental characterization of materials across length scales

    SciTech Connect

    Dingreville, Rémi; Karnesky, Richard A.; Puel, Guillaume; Schmitt, Jean -Hubert

    2015-11-16

    With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.

  17. Development of numerical model for material circulation around seabed sediment at coastal area

    NASA Astrophysics Data System (ADS)

    Tsukahara, Y.; Nakatani, N.; Yamazaki, T.

    2012-12-01

    In enclosed coastal seas, many organic matters are deposited at the seabed because of excessive pollution load from rivers. Organic materials are decomposed by several bacteria with consumption of dissolved oxygen in the bottom water. Consequently, dysoxic water mass are formed and aerobium decreases drastically. Due to dysoxic water mass, some environmental problems are posed such as eluting hydrogen sulfide and blue tide. It is essential to grasp an understanding for decomposition of organic material and exchange of nutrients and oxygen between the seabed sediment and the bottom water. To clarify material circulation in seabed sediment, it is effective and useful to simulation using numerical model. Fossing et al. (2004) constructed numerical model represented material circulation included phosphorus dynamic state around the seabed sediment in Arhus Bay. Alternatively, Nagao et al. (2008) and Irie et al. (2010) estimated elution rate based on numerical model using Fossing's model. However, it is incomplete to describe the vertical profiles and elution rate of some materials. These results are thought to be due to lack of knowledge for degradation processes in the seabed and other chemical reactions. In this research, dynamic state of each material circulation is investigated using an experimental aquarium that enable to sampling pore water in seabed sediment intermittently. In additional approach, field work is conducted in Amagasaki Bay regarded as coastal area polluted significantly. Authors modified more precisely Fossing's model by comparing and applying these results of experiment and field works. Results of our research can accumulate a scientific knowledge about effect of deposition in the seabed sediment to coastal area.;

  18. Modeling material-degradation-induced elastic property of tissue engineering scaffolds.

    PubMed

    Bawolin, N K; Li, M G; Chen, X B; Zhang, W J

    2010-11-01

    The mechanical properties of tissue engineering scaffolds play a critical role in the success of repairing damaged tissues/organs. Determining the mechanical properties has proven to be a challenging task as these properties are not constant but depend upon time as the scaffold degrades. In this study, the modeling of the time-dependent mechanical properties of a scaffold is performed based on the concept of finite element model updating. This modeling approach contains three steps: (1) development of a finite element model for the effective mechanical properties of the scaffold, (2) parametrizing the finite element model by selecting parameters associated with the scaffold microstructure and/or material properties, which vary with scaffold degradation, and (3) identifying selected parameters as functions of time based on measurements from the tests on the scaffold mechanical properties as they degrade. To validate the developed model, scaffolds were made from the biocompatible polymer polycaprolactone (PCL) mixed with hydroxylapatite (HA) nanoparticles and their mechanical properties were examined in terms of the Young modulus. Based on the bulk degradation exhibited by the PCL/HA scaffold, the molecular weight was selected for model updating. With the identified molecular weight, the finite element model developed was effective for predicting the time-dependent mechanical properties of PCL/HA scaffolds during degradation.

  19. A general nonlinear magnetomechanical model for ferromagnetic materials under a constant weak magnetic field

    NASA Astrophysics Data System (ADS)

    Shi, Pengpeng; Jin, Ke; Zheng, Xiaojing

    2016-04-01

    Weak magnetic nondestructive testing (e.g., metal magnetic memory method) concerns the magnetization variation of ferromagnetic materials due to its applied load and a weak magnetic surrounding them. One key issue on these nondestructive technologies is the magnetomechanical effect for quantitative evaluation of magnetization state from stress-strain condition. A representative phenomenological model has been proposed to explain the magnetomechanical effect by Jiles in 1995. However, the Jiles' model has some deficiencies in quantification, for instance, there is a visible difference between theoretical prediction and experimental measurements on stress-magnetization curve, especially in the compression case. Based on the thermodynamic relations and the approach law of irreversible magnetization, a nonlinear coupled model is proposed to improve the quantitative evaluation of the magnetomechanical effect. Excellent agreement has been achieved between the predictions from the present model and previous experimental results. In comparison with Jiles' model, the prediction accuracy is improved greatly by the present model, particularly for the compression case. A detailed study has also been performed to reveal the effects of initial magnetization status, cyclic loading, and demagnetization factor on the magnetomechanical effect. Our theoretical model reveals that the stable weak magnetic signals of nondestructive testing after multiple cyclic loads are attributed to the first few cycles eliminating most of the irreversible magnetization. Remarkably, the existence of demagnetization field can weaken magnetomechanical effect, therefore, significantly reduces the testing capability. This theoretical model can be adopted to quantitatively analyze magnetic memory signals, and then can be applied in weak magnetic nondestructive testing.

  20. Simplified identification of material parameters for Yoshida-Uemori kinematic hardening model

    NASA Astrophysics Data System (ADS)

    Phongsai, T.; Uthaisangsuk, V.; Chongthairungruang, B.; Suranuntchai, S.; Jirathearanat, S.

    2014-06-01

    In sheet metal forming process of Advanced High Strength (AHS) steels, springback effect is one of the most critical problems for manufacturer. The springback of a formed part occurs due to residual stress released after deformation. FE simulations were often used to describe both forming and springback behavior of steel sheets. Recently, the Yoshida- Uemori (Y-U) kinematic hardening model has been successfully applied for the springback simulation. The model is capable of reproducing the transient Bauschinger effect, permanent softening and work hardening stagnation during a large deformation. In this work, method for determining materials parameter of the Y-U model was briefly presented. Initially, cyclic tests were performed under both tension and compression loads for the high strength steel grade JSC780Y and JSC980Y. FE simulations of 1-element model were carried in order to investigate predicted cyclic stress strain curves. Both Y-U model and a mixed isotropic-kinematic Barlat2000 model were used in the simulations. Stamping tests of hat shape sample were carried out for verifying the experimental and numerical results. It was found that the Y-U model provided more accurate springback results than the other model.

  1. Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

    NASA Astrophysics Data System (ADS)

    Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.; Hanks, Byron W.; Foulk, James W.; Battaile, Corbett C.

    2016-05-01

    The mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FE meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.

  2. Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

    DOE PAGES

    Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.; Hanks, Byron W.; Foulk, James W.; Battaile, Corbett C.

    2016-04-25

    Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FEmore » meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.« less

  3. High resolution model studies of transport of sedimentary material in the south-western Baltic

    NASA Astrophysics Data System (ADS)

    Seifert, Torsten; Fennel, Wolfgang; Kuhrts, Christiane

    2009-02-01

    The paper presents high resolution model simulations of transport, deposition and resuspension of sedimentary material in the south-western Baltic, based on an upgrade of the sediment transport model described in the work of Kuhrts et al. [Kuhrts, C., Fennel, W., Seifert, T., 2004. Model studies of transport of sedimentary material in the Western Baltic. Journal of Marine Systems 52, 167.]. In the western Baltic, a grid spacing of at least 1 nautical mile is required to resolve the shallow and narrow bathymetry and the associated current patterns. A series of experimental model simulations is carried out with forcing data for the year 1993, which include a sequence of storms in January. Compared to earlier model versions, a more detailed description of potential deposition areas can be provided. The study quantifies the influence of enhanced bottom roughness caused by biological structures, like mussels and worm holes, provides estimates of the regional erosion risks for fine grained sediments, and analyses scenarios of the settling and spreading of material at dumping sites. Although the effects of changed bottom roughness, as derived from more detailed, re-classified sea floor data, are relatively small, the sediment transport and deposition patterns are clearly affected by the variation of the sea bed properties.

  4. Micromechanical Modeling for the Deformation of Sand with Non-coaxiality Between Stress and Material Axes

    NASA Astrophysics Data System (ADS)

    Bennett, K. C.; Chang, C. S.; Borja, R. I.

    2011-12-01

    This research project has taken the micromechanics approach to model the strength and deformation behavior of inherently anisotropic sand subjected to stresses non-coaxial with the material axes. Asymmetric sand grains, such as elongated sand grains, are likely to develop a preferred orientation when deposited during the process of alluvial sedimentation, creating an inherently anisotropic material fabric with horizontally oriented bedding planes. Sand thus exhibits different strength and stress-strain behavior dependent on the direction of loading with respect to the axes of the soil. Accounting for non-coaxiality between the stress and material axes is paramount for the accurate prediction of soil's response to applied loads; however, despite the numerous advancements in constitutive models and numerical methods for geotechnical analysis, the problem of accounting for the effect of non-coaxiality between stress and material axes on soil behavior has not been satisfactorily addressed. Drained hollow cylinder torsional shear (HCTS) compression tests on Toyoura sand were simulated, where the direction of the major principal stresses were applied at various angles to the material axes ranging from 0° to 90° from vertical (i.e., ranging from normal to parallel with the bedding plane). Anisotropic behavior has been attributed to interlocking of the sand particles, where the interlocking is least and sliding occurs most easily on the bedding plane. The degree of interlocking was taken as a material property which varies in three dimensions with respect to the material axes, and has been shown to account for observed anisotropy of material strength. Anisotropy of elastic and plastic strain was accounted for, as was the volumetric strain behavior. The developed micromechanics model has been shown to be capable of predicting anisotropy of strength and stress-strain behavior resulting from non-coaxiality of the stress and material axes.

  5. Monte Carlo modelling the dosimetric effects of electrode material on diamond detectors.

    PubMed

    Baluti, Florentina; Deloar, Hossain M; Lansley, Stuart P; Meyer, Juergen

    2015-03-01

    Diamond detectors for radiation dosimetry were modelled using the EGSnrc Monte Carlo code to investigate the influence of electrode material and detector orientation on the absorbed dose. The small dimensions of the electrode/diamond/electrode detector structure required very thin voxels and the use of non-standard DOSXYZnrc Monte Carlo model parameters. The interface phenomena was investigated by simulating a 6 MV beam and detectors with different electrode materials, namely Al, Ag, Cu and Au, with thickens of 0.1 µm for the electrodes and 0.1 mm for the diamond, in both perpendicular and parallel detector orientation with regards to the incident beam. The smallest perturbations were observed for the parallel detector orientation and Al electrodes (Z = 13). In summary, EGSnrc Monte Carlo code is well suited for modelling small detector geometries. The Monte Carlo model developed is a useful tool to investigate the dosimetric effects caused by different electrode materials. To minimise perturbations cause by the detector electrodes, it is recommended that the electrodes should be made from a low-atomic number material and placed parallel to the beam direction.

  6. Three-dimensional numerical model of holographic grating formation in photopolymer materials

    NASA Astrophysics Data System (ADS)

    Li, Haoyu; Qi, Yue; Malallah, Ra'ed; Sheridan, John T.

    2015-05-01

    When the large thickness is used as the holographic storage materials, a non-ignorable problem is the light intensity attenuation in depth due to high absorptive of the dye. For this reason more completely modeling the evolutions inside the material is necessary to consider into the developed standard kinetic model. In this paper the photo-polymerization processes during the large thickness holographic grating formation are analyzed. A 3-dimensional algorithm is present by deriving the system partial differential rate equations governing each associated chemical species, and using the finite difference approximation, these equations can be solved numerically. This extended model describes the time varying behaviors of the non-uniform photo-physical and the photochemical evolutions in photopolymer materials. In this model both dye molecules consumption and light energy absorption are calculated time varyingly, and then the polymer and monomer concentrations distributions are obtained. Applying the Lorenz-Lorenz relationship, the non-uniform grating formatted in material depth, and its refractive index, which is distorted from ideal sinusoidal spatial distribution, can be more accurately predicted.

  7. Theory and modeling of radiation effects in materials for fusion energy systems

    SciTech Connect

    Heinisch, H.L.

    1996-04-01

    The U.S./Japan Workshop on Theory and Modeling of Radiation Effects in Materials for Fusion Energy Systems, under Phase III of the DOE/Monbusho collaboration, convened on July 17-18, 1995, at Lawrence Livermore National Laboratory. A brief summary of the workshop is followed by the workshop program.

  8. High-speed blanking of copper alloy sheets: Material modeling and simulation

    NASA Astrophysics Data System (ADS)

    Husson, Ch.; Ahzi, S.; Daridon, L.

    2006-08-01

    To optimize the blanking process of thin copper sheets ( ≈ 1. mm thickness), it is necessary to study the influence of the process parameters such as the punch-die clearance and the wear of the punch and the die. For high stroke rates, the strain rate developed in the work-piece can be very high. Therefore, the material modeling must include the dynamic effects.For the modeling part, we propose an elastic-viscoplastic material model combined with a non-linear isotropic damage evolution law based on the theory of the continuum damage mechanics. Our proposed modeling is valid for a wide range of strain rates and temperatures. Finite Element simulations, using the commercial code ABAQUS/Explicit, of the blanking process are then conducted and the results are compared to the experimental investigations. The predicted cut edge of the blanked part and the punch-force displacement curves are discussed as function of the process parameters. The evolution of the shape errors (roll-over depth, fracture depth, shearing depth, and burr formation) as function of the punch-die clearance, the punch and the die wear, and the contact punch/die/blank-holder are presented. A discussion on the different stages of the blanking process as function of the processing parameters is given. The predicted results of the blanking dependence on strain-rate and temperature using our modeling are presented (for the plasticity and damage). The comparison our model results with the experimental ones shows a good agreement.

  9. Two-body potential model based on cosine series expansion for ionic materials

    DOE PAGES

    Oda, Takuji; Weber, William J.; Tanigawa, Hisashi

    2015-09-23

    There is a method to construct a two-body potential model for ionic materials with a Fourier series basis and we examine it. For this method, the coefficients of cosine basis functions are uniquely determined by solving simultaneous linear equations to minimize the sum of weighted mean square errors in energy, force and stress, where first-principles calculation results are used as the reference data. As a validation test of the method, potential models for magnesium oxide are constructed. The mean square errors appropriately converge with respect to the truncation of the cosine series. This result mathematically indicates that the constructed potentialmore » model is sufficiently close to the one that is achieved with the non-truncated Fourier series and demonstrates that this potential virtually provides minimum error from the reference data within the two-body representation. The constructed potential models work appropriately in both molecular statics and dynamics simulations, especially if a two-step correction to revise errors expected in the reference data is performed, and the models clearly outperform two existing Buckingham potential models that were tested. Moreover, the good agreement over a broad range of energies and forces with first-principles calculations should enable the prediction of materials behavior away from equilibrium conditions, such as a system under irradiation.« less

  10. Life prediction and constitutive models for engine hot section anisotropic materials program

    NASA Technical Reports Server (NTRS)

    Nissley, D. M.; Meyer, T. G.

    1992-01-01

    This report presents the results from a 35 month period of a program designed to develop generic constitutive and life prediction approaches and models for nickel-based single crystal gas turbine airfoils. The program is composed of a base program and an optional program. The base program addresses the high temperature coated single crystal regime above the airfoil root platform. The optional program investigates the low temperature uncoated single crystal regime below the airfoil root platform including the notched conditions of the airfoil attachment. Both base and option programs involve experimental and analytical efforts. Results from uniaxial constitutive and fatigue life experiments of coated and uncoated PWA 1480 single crystal material form the basis for the analytical modeling effort. Four single crystal primary orientations were used in the experiments: (001), (011), (111), and (213). Specific secondary orientations were also selected for the notched experiments in the optional program. Constitutive models for an overlay coating and PWA 1480 single crystal material were developed based on isothermal hysteresis loop data and verified using thermomechanical (TMF) hysteresis loop data. A fatigue life approach and life models were selected for TMF crack initiation of coated PWA 1480. An initial life model used to correlate smooth and notched fatigue data obtained in the option program shows promise. Computer software incorporating the overlay coating and PWA 1480 constitutive models was developed.

  11. Fracture of granular materials composed of arbitrary grain shapes: A new cohesive interaction model

    NASA Astrophysics Data System (ADS)

    Neveu, A.; Artoni, R.; Richard, P.; Descantes, Y.

    2016-10-01

    Discrete Element Methods (DEM) are a useful tool to model the fracture of cohesive granular materials. For this kind of application, simple particle shapes (discs in 2D, spheres in 3D) are usually employed. However, dealing with more general particle shapes allows to account for the natural heterogeneity of grains inside real materials. We present a discrete model allowing to mimic cohesion between contacting or non-contacting particles whatever their shape in 2D and 3D. The cohesive interactions are made of cohesion points placed on interacting particles, with the aim of representing a cohesive phase lying between the grains. Contact situations are solved according to unilateral contact and Coulomb friction laws. In order to test the developed model, 2D unixial compression simulations are performed. Numerical results show the ability of the model to mimic the macroscopic behavior of an aggregate grain subject to axial compression, as well as fracture initiation and propagation. A study of the influence of model and sample parameters provides important information on the ability of the model to reproduce various behaviors.

  12. Life prediction and constitutive models for engine hot section anisotropic materials program

    NASA Technical Reports Server (NTRS)

    Nissley, D. M.; Meyer, T. G.; Walker, K. P.

    1992-01-01

    This report presents a summary of results from a 7 year program designed to develop generic constitutive and life prediction approaches and models for nickel-based single crystal gas turbine airfoils. The program was composed of a base program and an optional program. The base program addressed the high temperature coated single crystal regime above the airfoil root platform. The optional program investigated the low temperature uncoated single crystal regime below the airfoil root platform including the notched conditions of the airfoil attachment. Both base and option programs involved experimental and analytical efforts. Results from uniaxial constitutive and fatigue life experiments of coated and uncoated PWA 1480 single crystal material formed the basis for the analytical modeling effort. Four single crystal primary orientations were used in the experiments: group of zone axes (001), group of zone axes (011), group of zone axes (111), and group of zone axes (213). Specific secondary orientations were also selected for the notched experiments in the optional program. Constitutive models for an overlay coating and PWA 1480 single crystal materials were developed based on isothermal hysteresis loop data and verified using thermomechanical (TMF) hysteresis loop data. A fatigue life approach and life models were developed for TMF crack initiation of coated PWA 1480. A life model was developed for smooth and notched fatigue in the option program. Finally, computer software incorporating the overlay coating and PWA 1480 constitutive and life models was developed.

  13. Shear-driven size segregation of granular materials: Modeling and experiment

    NASA Astrophysics Data System (ADS)

    May, Lindsay B. H.; Golick, Laura A.; Phillips, Katherine C.; Shearer, Michael; Daniels, Karen E.

    2010-05-01

    Granular materials segregate by size under shear, and the ability to quantitatively predict the time required to achieve complete segregation is a key test of our understanding of the segregation process. In this paper, we apply the Gray-Thornton model of segregation (developed for linear shear profiles) to a granular flow with an exponential shear profile, and evaluate its ability to describe the observed segregation dynamics. Our experiment is conducted in an annular Couette cell with a moving lower boundary. The granular material is initially prepared in an unstable configuration with a layer of small particles above a layer of large particles. Under shear, the sample mixes and then resegregates so that the large particles are located in the top half of the system in the final state. During this segregation process, we measure the velocity profile and use the resulting exponential fit as input parameters to the model. To make a direct comparison between the continuum model and the observed segregation dynamics, we map the local concentration (from the model) to changes in packing fraction; this provides a way to make a semiquantitative comparison with the measured global dilation. We observe that the resulting model successfully captures the presence of a fast mixing process and relatively slower resegregation process, but the model predicts a finite resegregation time, while in the experiment resegregation occurs only exponentially in time.

  14. Two-body potential model based on cosine series expansion for ionic materials

    SciTech Connect

    Oda, Takuji; Weber, William J.; Tanigawa, Hisashi

    2015-09-23

    There is a method to construct a two-body potential model for ionic materials with a Fourier series basis and we examine it. For this method, the coefficients of cosine basis functions are uniquely determined by solving simultaneous linear equations to minimize the sum of weighted mean square errors in energy, force and stress, where first-principles calculation results are used as the reference data. As a validation test of the method, potential models for magnesium oxide are constructed. The mean square errors appropriately converge with respect to the truncation of the cosine series. This result mathematically indicates that the constructed potential model is sufficiently close to the one that is achieved with the non-truncated Fourier series and demonstrates that this potential virtually provides minimum error from the reference data within the two-body representation. The constructed potential models work appropriately in both molecular statics and dynamics simulations, especially if a two-step correction to revise errors expected in the reference data is performed, and the models clearly outperform two existing Buckingham potential models that were tested. Moreover, the good agreement over a broad range of energies and forces with first-principles calculations should enable the prediction of materials behavior away from equilibrium conditions, such as a system under irradiation.

  15. Micromechanics-based elastic model for functionally graded materials with particle interactions

    SciTech Connect

    Yin, H.M.; Sun, L.Z.; Paulino, G.H

    2004-07-12

    A micromechanics-based elastic model is developed for two-phase functionally graded materials with locally pair-wise interactions between particles. While the effective material properties change gradually along the gradation direction, there exist two microstructurally distinct zones: particle-matrix zone and transition zone. In the particle-matrix zone, pair-wise interactions between particles are employed using a modified Green's function method. By integrating the interactions from all other particles over the representative volume element, the homogenized elastic fields are obtained. The effective stiffness distribution over the gradation direction is further derived. In the transition zone, a transition function is constructed to make the homogenized elastic fields continuous and differentiable in the gradation direction. The model prediction is compared with other models and experimental data to demonstrate the capability of the proposed method.

  16. Contact of clay-liner materials with acidic tailings. II. Chemical modeling

    SciTech Connect

    Peterson, S.R.; Krupka, K.M.

    1981-09-01

    The ion speciation-solubility model WATEQ3 was used to model original aqueous solutions and solutions resulting from liner materials contacted with uranium mill tailings, synthetic mill tailings or H/sub 2/SO/sub 4/. The modeling results indicate solution species which are in apparent equilibrium with respect to particular solids. These solids provide potential solubility controls for their corresponding dissolved constituents. The disequilibrium indices computed by WATEQ3 indicate amorphic Fe(OH)/sub 3/(A), Al0HO/sub 4/, alunite (KA1/sub 3/(SO/sub 4/)/sub 2/(OH)/sub 6/), gypsum (CaSO/sub 4/ . 2H/sub 2/O), celestite (SrSO/sub 4/), anglesite (PbSO/sub 4/) and MnHPO/sub 4/ may have precipitated in the contacted liner materials and may also provide solubility controls for their dissolved constituents. The disequilibrium indices also show that the solutions resulting from the interaction of Highland Mill tailings are oversaturated with K-, H-, and Na-jarosites ((K,H,Na)Fe/sub 3/(SO/sub 4/)/sub 2/(OH)/sub 6/). Because jarosite has been identified by x-ray diffraction as a precipitate in these reacted liner materials, it would appear that there is a kinetic barrier which prohibits jarosite from being an effective solubility control. Results of this study also show that the solubilities of many solid phases were pH dependent. This exploratory use of geochemical modeling has demonstrated its capability to test solubility hypotheses for clay liners reacted with tailings solutions and to guide the analyses of important constituents and parameters for these solutions. Geochemical modeling can be used, in parallel with characterization techniques for the solid phases, to support the presence of the solid phase and to guide the search for further solid phases. Geochemical modeling is also an effective tool in delineating the chemical causes for changes in permeability of liner materials.

  17. The frictional flow of a dense granular material based on the dilatant double shearing model

    SciTech Connect

    Zhu, H.; Mehrabadi, M.M.; Massoudi, M.C.

    2007-01-01

    Slow flow of granular materials, which typically occurs during the emptying of industrial storage hoppers and bins, has great industrial relevance. In the present study, we have employed our newly developed dilatant double shearing model [H. Zhu, M.M. Mehrabadi, M. Massoudi, Incorporating the effects of fabric in the dilatant double shearing model for granular materials, Int. J. Plast. 22 (2006) 628-653] to study the slow flow of a frictional, dense granular material. Although most models pertain only to the fully developed granular flow, the application of the dilatant double shearing model is shown to be valid from the onset of granular flow to the fully developed granular flow. In this paper, we use the finite element program ABAQUS/Explicit to numerically simulate the granular Couette flow and the frictional granular flow in a silo. For the granular Couette flow, the relative density variation and the velocity profile obtained by using the dilatant double shearing model are in good quantitative agreement with those obtained from a DEM simulation. For the frictional flow in a silo, the major principal stress directions are obtained at various time steps after the onset of silo discharge. We find that, in the hopper zone, the arching of the granular material between the sloping hopper walls is clearly demonstrated by the change in direction of the major principal stress. We also compare the pressure distribution along the wall before and after the onset of silo discharge. The numerical results show that the dilatant double shearing model is capable of capturing the essential features of the frictional granular flow.

  18. Managing Critical Materials with a Technology-Specific Stocks and Flows Model

    PubMed Central

    2013-01-01

    The transition to low carbon infrastructure systems required to meet climate change mitigation targets will involve an unprecedented roll-out of technologies reliant upon materials not previously widespread in infrastructure. Many of these materials (including lithium and rare earth metals) are at risk of supply disruption. To ensure the future sustainability and resilience of infrastructure, circular economy policies must be crafted to manage these critical materials effectively. These policies can only be effective if supported by an understanding of the material demands of infrastructure transition and what reuse and recycling options are possible given the future availability of end-of-life stocks. This Article presents a novel, enhanced stocks and flows model for the dynamic assessment of material demands resulting from infrastructure transitions. By including a hierarchical, nested description of infrastructure technologies, their components, and the materials they contain, this model can be used to quantify the effectiveness of recovery at both a technology remanufacturing and reuse level and a material recycling level. The model’s potential is demonstrated on a case study on the roll-out of electric vehicles in the UK forecast by UK Department of Energy and Climate Change scenarios. The results suggest policy action should be taken to ensure Li-ion battery recycling infrastructure is in place by 2025 and NdFeB motor magnets should be designed for reuse. This could result in a reduction in primary demand for lithium of 40% and neodymium of 70%. PMID:24328245

  19. Transient Heat and Material Flow Modeling of Friction Stir Processing of Magnesium Alloy using Threaded Tool

    SciTech Connect

    Yu, Zhenzhen; Zhang, Wei; Choo, Hahn; Feng, Zhili

    2012-01-01

    A three-dimensional transient computational fluid dynamics (CFD) model was developed to investigate the material flow and heat transfer during friction stir processing (FSP) in an AZ31B magnesium alloy. The material was assumed to be a non-Newtonian viscoplastic fluid, and the Zener-Hollomon parameter was used to describe the dependence of material viscosity on temperature and strain rate. The material constants used in the constitutive equation were determined experimentally from compression tests of the AZ31B Mg alloy under a wide range of strain rates and temperatures. A dynamic mesh method, combining both Lagrangian and Eulerian formulations, was used to capture the material flow induced by the movement of the threaded tool pin. Massless inert particles were embedded in the simulation domain to track the detailed history of material flow. The actual FSP was also carried out on a wrought Mg plate where temperature profiles were recorded by embedding thermocouples. The predicted transient temperature history was found to be consistent with that measured during FSP. Finally, the influence of the thread on the simulated results of thermal history and material flow was studied by comparing two models: one with threaded pin and the other with smooth pin surface.

  20. Multiscale Modeling of Ablation and Pyrolysis in PICA-Like materials

    NASA Technical Reports Server (NTRS)

    Lachaud, Jean; Mansour, Nagi N.

    2008-01-01

    During atmospheric entry of planetary probes, the thermal protection system (TIPS) of the probe is exposed to high temperatures under low pressures. In these conditions, carbonous fibrous TIPS materials may undergo oxidation leading to mass loss and wall recession called ablation. This work aims to improve the understanding of material/environment interactions through a study of the coupling between oxygen transport in the Knudsen regime, heterogeneous oxidation of carbon, and surface recession. A 3D Random Walk Monte Carlo simulation tool is used for this study. The fibrous architecture of a model material, consisting of high porosity random array of carbon fibers, is numerically represented on a 3D Cartesian grid. Mass transport in the Knudsen regime from the boundary layer to the surface, and inside this porous material is simulated by random walk. A reaction probability is used to simulate the heterogeneous oxidation reaction. The surface recession of the fibers is followed by front tracking using a simplified marching cube approach. The output data of the simulations are ablation velocity and dynamic evolution of the material porosity. A parametric study is carried out to analyze the material behavior as a function of Knudsen number for the porous media (length of the mean free path compared to the mean pore diameter) and the intrinsic reactivity of the carbon fibers. The model is applied to Stardust mission reentry conditions and explains the unexpected behavior of the TIPS material that underwent mass loss in volume.

  1. Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

    SciTech Connect

    Omar, M.S.

    2012-11-15

    Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å{sup 3} for bulk to 57 Å{sup 3} for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10{sup −6} K{sup −1} for a bulk crystal down to a minimum value of 0.1 × 10{sup −6} K{sup −1} for a 6 nm diameter nanoparticle.

  2. A test of the double-shearing model of flow for granular materials

    USGS Publications Warehouse

    Savage, J.C.; Lockner, D.A.

    1997-01-01

    The double-shearing model of flow attributes plastic deformation in granular materials to cooperative slip on conjugate Coulomb shears (surfaces upon which the Coulomb yield condition is satisfied). The strict formulation of the double-shearing model then requires that the slip lines in the material coincide with the Coulomb shears. Three different experiments that approximate simple shear deformation in granular media appear to be inconsistent with this strict formulation. For example, the orientation of the principal stress axes in a layer of sand driven in steady, simple shear was measured subject to the assumption that the Coulomb failure criterion was satisfied on some surfaces (orientation unspecified) within the sand layer. The orientation of the inferred principal compressive axis was then compared with the orientations predicted by the double-shearing model. The strict formulation of the model [Spencer, 1982] predicts that the principal stress axes should rotate in a sense opposite to that inferred from the experiments. A less restrictive formulation of the double-shearing model by de Josselin de Jong [1971] does not completely specify the solution but does prescribe limits on the possible orientations of the principal stress axes. The orientations of the principal compression axis inferred from the experiments are probably within those limits. An elastoplastic formulation of the double-shearing model [de Josselin de Jong, 1988] is reasonably consistent with the experiments, although quantitative agreement was not attained. Thus we conclude that the double-shearing model may be a viable law to describe deformation of granular materials, but the macroscopic slip surfaces will not in general coincide with the Coulomb shears.

  3. Plate and butt-weld stresses beyond elastic limit, material and structural modeling

    NASA Technical Reports Server (NTRS)

    Verderaime, V.

    1991-01-01

    Ultimate safety factors of high performance structures depend on stress behavior beyond the elastic limit, a region not too well understood. An analytical modeling approach was developed to gain fundamental insights into inelastic responses of simple structural elements. Nonlinear material properties were expressed in engineering stresses and strains variables and combined with strength of material stress and strain equations similar to numerical piece-wise linear method. Integrations are continuous which allows for more detailed solutions. Included with interesting results are the classical combined axial tension and bending load model and the strain gauge conversion to stress beyond the elastic limit. Material discontinuity stress factors in butt-welds were derived. This is a working-type document with analytical methods and results applicable to all industries of high reliability structures.

  4. A finite element model investigation of ultrasonic array performance for inspecting polycrystalline materials

    SciTech Connect

    Van Pamel, A.; Huthwaite, P.; Lowe, M. J. S.; Brett, C. R.

    2015-03-31

    Microstructural noise has long hindered ultrasonic NDE of polycrystalline materials. In recent years however, arrays have enabled new possibilities to advance ultrasonic inspection of these materials. A Finite Element (FE) model is used to explore the different phenomena caused by grain scattering which may hinder detection of defects by an array. These include multiple scattering and beam deviation due to anisotropy; two aspects of the physics which are often required to be ignored in analytical models due to theoretical assumptions or computational limitations. We rely on a GPU based FE solver, Pogo, to provide fast computation and thereby enable parametric studies. The impact on array detection performance when varying center-frequency and aperture size is investigated. Preliminary results show that there exists an optimum for both the array aperture and frequency for inspection of these materials.

  5. Constitutive material model for the prediction of stresses in irradiated anisotropic graphite components

    NASA Astrophysics Data System (ADS)

    Tsang, Derek K. L.; Marsden, Barry J.

    2008-10-01

    As well as acting as a moderator and reflector, graphite is used as a structural component in many gas-cooled fission nuclear reactors. Therefore the ability to predict the structural integrity of the many graphite components which make up a graphite reactor core is important in safety case assessments and reactor core life prediction. This involves the prediction of the service life stresses in the individual graphite components. In this paper a material model for the prediction of stresses in anisotropic graphite is presented. The time-integrated non-linear irradiated graphite material model can be used for stress analysis of graphite components subject to both fast neutron irradiation and radiolytic oxidation. As an example a simple stress analysis of a typical reactor graphite component is presented along with a series of sensitivity studies aimed at investigating the importance of the various material property changes involved in graphite component stress prediction.

  6. Conduction and dissipation in the shearing flow of granular materials modeled as non-Newtonian fluids

    SciTech Connect

    Massoudi, M.C.; Tran, P.X.

    2007-06-15

    After providing a brief review of the constitutive modeling of the stress tensor for granular materials using non-Newtonian fluid models, we study the flow between two horizontal flat plates. It is assumed that the granular media behaves as a non-Newtonian fluid (of the Reiner–Rivlin type); we use the constitutive relation derived by Rajagopal and Massoudi [Rajagopal, K. R. and M. Massoudi, “A Method for measuring material moduli of granular materials: flow in an orthogonal rheometer,” Topical Report, DOE/PETC/TR-90/3, 1990] which can predict the normal stress differences. The lower plate is fixed and heated, and the upper plate (which is at a lower temperature than the lower plate) is set into motion with a constant velocity. The steady fully developed flow and the heat transfer equations are made dimensionless and are solved numerically; the effects of different dimensionless numbers and viscous dissipation are discussed.

  7. An existence result for a model of complete damage in elastic materials with reversible evolution

    NASA Astrophysics Data System (ADS)

    Bonetti, Elena; Freddi, Francesco; Segatti, Antonio

    2016-07-01

    In this paper, we consider a model describing evolution of damage in elastic materials, in which stiffness completely degenerates once the material is fully damaged. The model is written by using a phase transition approach, with respect to the damage parameter. In particular, a source of damage is represented by a quadratic form involving deformations, which vanishes in the case of complete damage. Hence, an internal constraint is ensured by a maximal monotone operator. The evolution of damage is considered "reversible", in the sense that the material may repair itself. We can prove an existence result for a suitable weak formulation of the problem, rewritten in terms of a new variable (an internal stress). Some numerical simulations are presented in agreement with the mathematical analysis of the system.

  8. Comparison of Electronically Excited Photodissociation between Nitramine Energetic Materials and Model Systems

    NASA Astrophysics Data System (ADS)

    Guo, Yuanqing; Greenfield, Margo; Bhattacharya, Atanu; Bernstein, Elliot

    2007-03-01

    Nitramine energetic materials (RDX, HMX and CL20) have broad applications as explosives and fuels. Model systems (1,4-dinitropiperazine, nitropiperidine, nitropyrrolidine and DMNA) have similar molecular structures, but they are unable to be used as fuels and explosives. To elucidate the difference between them, both nanosecond and femtosecond mass resolved excitation spectroscopy have been employed to investigate the mechanisms and dynamics of the electronically excited photodissociation of these materials. NO is a dominant dissociation product. Based upon the experimental observation and calculations of potential energy surfaces for these systems, we suggest that energetic materials dissociate from their ground electronic states after relaxing from the first excited states, and that the model systems dissociate from their excited state. In both cases a nitro-nitrite isomerization is part of the reaction mechanism. Parent ions of DMNA and nitropyrrolidine are observed in fs experiments. All the other molecules generate NO as a product even in fs time regime.

  9. A Model for Predicting Grain Boundary Cracking in Polycrystalline Viscoplastic Materials Including Scale Effects

    SciTech Connect

    Allen, D.H.; Helms, K.L.E.; Hurtado, L.D.

    1999-04-06

    A model is developed herein for predicting the mechanical response of inelastic crystalline solids. Particular emphasis is given to the development of microstructural damage along grain boundaries, and the interaction of this damage with intragranular inelasticity caused by dislocation dissipation mechanisms. The model is developed within the concepts of continuum mechanics, with special emphasis on the development of internal boundaries in the continuum by utilizing a cohesive zone model based on fracture mechanics. In addition, the crystalline grains are assumed to be characterized by nonlinear viscoplastic mechanical material behavior in order to account for dislocation generation and migration. Due to the nonlinearities introduced by the crack growth and viscoplastic constitution, a numerical algorithm is utilized to solve representative problems. Implementation of the model to a finite element computational algorithm is therefore briefly described. Finally, sample calculations are presented for a polycrystalline titanium alloy with particular focus on effects of scale on the predicted response.

  10. A computer program for predicting nonlinear uniaxial material responses using viscoplastic models

    NASA Technical Reports Server (NTRS)

    Chang, T. Y.; Thompson, R. L.

    1984-01-01

    A computer program was developed for predicting nonlinear uniaxial material responses using viscoplastic constitutive models. Four specific models, i.e., those due to Miller, Walker, Krieg-Swearengen-Rhode, and Robinson, are included. Any other unified model is easily implemented into the program in the form of subroutines. Analysis features include stress-strain cycling, creep response, stress relaxation, thermomechanical fatigue loop, or any combination of these responses. An outline is given on the theoretical background of uniaxial constitutive models, analysis procedure, and numerical integration methods for solving the nonlinear constitutive equations. In addition, a discussion on the computer program implementation is also given. Finally, seven numerical examples are included to demonstrate the versatility of the computer program developed.

  11. COMGEN: A computer program for generating finite element models of composite materials at the micro level

    NASA Technical Reports Server (NTRS)

    Melis, Matthew E.

    1990-01-01

    COMGEN (Composite Model Generator) is an interactive FORTRAN program which can be used to create a wide variety of finite element models of continuous fiber composite materials at the micro level. It quickly generates batch or session files to be submitted to the finite element pre- and postprocessor PATRAN based on a few simple user inputs such as fiber diameter and percent fiber volume fraction of the composite to be analyzed. In addition, various mesh densities, boundary conditions, and loads can be assigned easily to the models within COMGEN. PATRAN uses a session file to generate finite element models and their associated loads which can then be translated to virtually any finite element analysis code such as NASTRAN or MARC.

  12. A model for compression-weakening materials and the elastic fields due to contractile cells

    NASA Astrophysics Data System (ADS)

    Rosakis, Phoebus; Notbohm, Jacob; Ravichandran, Guruswami

    2015-12-01

    We construct a homogeneous, nonlinear elastic constitutive law that models aspects of the mechanical behavior of inhomogeneous fibrin networks. Fibers in such networks buckle when in compression. We model this as a loss of stiffness in compression in the stress-strain relations of the homogeneous constitutive model. Problems that model a contracting biological cell in a finite matrix are solved. It is found that matrix displacements and stresses induced by cell contraction decay slower (with distance from the cell) in a compression weakening material than linear elasticity would predict. This points toward a mechanism for long-range cell mechanosensing. In contrast, an expanding cell would induce displacements that decay faster than in a linear elastic matrix.

  13. Equation of State Models for Low-Z Materials at High Energy Densities

    NASA Astrophysics Data System (ADS)

    Khishchenko, Konstantin V.

    2013-10-01

    Models of thermodynamic properties of materials over a wide range of parameters are necessary for numerical simulations of processes at high energy densities including mixing in fusion plasmas. Accuracy of calculation results is determined mainly by adequacy of equation of state (EOS) of a medium. In the present work, different wide-range EOS models for low-Z elements and compounds are considered, such as Thomas-Fermi or Hartree-Fock-Slater plasma models. A semiempirical model of thermodynamic potential free energy with taking into account polymorphic phase transformations, melting, evaporation and ionization is presented. EOS calculations are carried out for hydrogen, deuterium, lithium, beryllium, carbon and hydrocarbon compounds in a broad region of the phase diagram. Obtained results are compared with available data of experiments at high pressures and temperatures in shock and release waves.

  14. Comparison of Material Models for Spring Back Prediction in an Automotive Panel Using Finite Element Method

    NASA Astrophysics Data System (ADS)

    Peng, Xiongqi; Shi, Shaoqing; Hu, Kangkang

    2013-10-01

    Springback is a crucial factor in sheet metal forming process. An accurate prediction of springback is the premise for its control. An elasto-plastic constitutive model that can fully reflect anisotropic character of sheet metal has a crucial influence in the forming simulation. The forming process simulation and springback prediction of an automobile body panel is implemented by using JSTAMP/LS-DYNA with the Yoshida-Uemori, the 3-parameter Barlat and transversely anisotropic elasto-plastic model, respectively. Simulation predictions on spingback from the three constitutive models are compared with experiment measurements to demonstrate the effectiveness and accuracy of the Yoshida-Uemori model in characterizing the anisotropic material behavior of sheet metal during forming. With an accurate prediction of springback, it can provide design guideline for the practical application in mold design with springback compensation and to achieve an accurate forming.

  15. An Automated Application Framework to Model Disordered Materials Based on a High Throughput First Principles Approach

    NASA Astrophysics Data System (ADS)

    Oses, Corey; Yang, Kesong; Curtarolo, Stefano; Duke Univ Collaboration; UC San Diego Collaboration

    Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation within disordered materials using a high-throughput (HT) first principles approach. At the heart of the approach is the construction of supercells containing a virtually equivalent stoichiometry to the disordered material. All unique supercell permutations are enumerated and material properties of each are determined via HT electronic structure calculations. In accordance with a canonical ensemble of supercell states, the framework evaluates ensemble average properties of the system as a function of temperature. As proof of concept, we examine the framework's final calculated properties of a zinc chalcogenide (ZnS1-xSex), a wide-gap oxide semiconductor (MgxZn1-xO), and an iron alloy (Fe1-xCux) at various stoichiometries.

  16. Architectural Models

    ERIC Educational Resources Information Center

    Levenson, Harold E.; Hurni, Andre

    1978-01-01

    Suggests building models as a way to reinforce and enhance related subjects such as architectural drafting, structural carpentry, etc., and discusses time, materials, scales, tools or equipment needed, how to achieve realistic special effects, and the types of projects that can be built (model of complete building, a panoramic model, and model…

  17. Analytical applications and effective properties of a second gradient isotropic elastic material model

    NASA Astrophysics Data System (ADS)

    Enakoutsa, Koffi

    2015-06-01

    Recently, the works by Toupin, Mindlin, Sokolowski and Germain have been developed following two research streams. In the first one, higher-order gradient continuum models were developed based on the Cauchy tetrahedron argument (see, e.g., dell'Isola and Seppecher in Comptes Rendus de l Academie de Sciences 17 Serie IIb: Mecanique, Physique, Chimie, Astronomie 321:303-308, 1995, Meccanica 32:33-52 1997, Zeitschrift fr Angewandte Mathematik und Physik 63(6):1119-1141, 2012). In the second one, the structure of higher-order gradient models is developed with a view to the applications. In particular in the model of linear isotropic solids proposed by Dell'Isola, Sciarra and Vidoli (DSV), the main constitutive equation is obtained for the case of second gradient models. This model introduces in addition to the two well-known Lame's elastic constants five constitutive constants. The practical applications of this model remain in its infancy since the issue of determining the new moduli it introduces is not yet completely addressed. Also, analytical solutions of simple boundary value problems that can be helpful to grasp some of the physical foundations of this model are missing. This paper aims to address these two issues by providing the analytical solutions for two model problems, a spherical shell subjected to axisymmetric loading conditions and the circular bending of a beam in plane strain, both the beam and the shell obeying the DSV second gradient isotropic elastic model. The solution of the circular bending of a beam has served to grasp some of the physical soundness of the model. A framework based on homogenization under inhomogeneous boundary conditions is also suggested to determine the unknown constitutive constants, which are provided in the particular case of elastic porous heterogeneous materials.

  18. Analytical applications and effective properties of a second gradient isotropic elastic material model

    NASA Astrophysics Data System (ADS)

    Enakoutsa, Koffi

    2014-09-01

    Recently, the works by Toupin, Mindlin, Sokolowski and Germain have been developed following two research streams. In the first one, higher-order gradient continuum models were developed based on the Cauchy tetrahedron argument (see, e.g., dell'Isola and Seppecher in Comptes Rendus de l Academie de Sciences 17 Serie IIb: Mecanique, Physique, Chimie, Astronomie 321:303-308, 1995, Meccanica 32:33-52 1997, Zeitschrift fr Angewandte Mathematik und Physik 63(6):1119-1141, 2012). In the second one, the structure of higher-order gradient models is developed with a view to the applications. In particular in the model of linear isotropic solids proposed by Dell'Isola, Sciarra and Vidoli (DSV), the main constitutive equation is obtained for the case of second gradient models. This model introduces in addition to the two well-known Lame's elastic constants five constitutive constants. The practical applications of this model remain in its infancy since the issue of determining the new moduli it introduces is not yet completely addressed. Also, analytical solutions of simple boundary value problems that can be helpful to grasp some of the physical foundations of this model are missing. This paper aims to address these two issues by providing the analytical solutions for two model problems, a spherical shell subjected to axisymmetric loading conditions and the circular bending of a beam in plane strain, both the beam and the shell obeying the DSV second gradient isotropic elastic model. The solution of the circular bending of a beam has served to grasp some of the physical soundness of the model. A framework based on homogenization under inhomogeneous boundary conditions is also suggested to determine the unknown constitutive constants, which are provided in the particular case of elastic porous heterogeneous materials.

  19. Mechanics of extended continua: modeling and simulation of elastic microstretch materials

    NASA Astrophysics Data System (ADS)

    Kirchner, N.; Steinmann, P.

    2007-09-01

    The investigation of microstretch and micromorphic continua (which are prominent examples of so-called extended continua) dates back to Eringens pioneering works in the mid 1960, cf. (Eringen in Mechanics of micromorphic materials. Springer, Berlin Heidelberg New York, pp 131-138, 1966; Eringen in Int J Eng Sci 8:819-828; Eringen in Microcontinuum field theories. Springer, Berlin Heidelberg New York, 1999). Here, we re-derive the governing equations of microstretch continua in a variational setting, providing a natural framework within which numerical implementations of the model equations by means of the finite element method can be obtained straightforwardly. In the application of Dirichlets principle, the postulation of an appropriate form of the Helmholtz free energy turns out to be crucial to the derivation of the balance laws and constitutive relations for microstretch continua. At present, the material parameters involved in the free energy have been assigned fixed values throughout all numerical simulations—this simplification is addressed in detail as the influence of those parameters must not be underestimated. Since only few numerical results demonstrating elastic microstretch material behavior in engineering applications are available, the focus is here on the presentation of numerical results for simple twodimensional test specimens subjected to a plane strain condition and uniaxial tension. Confidence in the simulations for microstretch materials is gained by showing that they exhibit a “downward-compatibility” to Cosserat continuum formulation: by switching off all stretch-related effects, the governing set of equations reduces to the one used for polar materials. Further, certain material parameters can be chosen to act as penalty parameters, forcing stretch-related contributions to an almost negligible range in a full microstretch model so that numerical results obtained for a polar model can be obtained as a limiting case from the full

  20. In-Service Design & Performance Prediction of Advanced Fusion Material Systems by Computational Modeling and Simulation

    SciTech Connect

    G. R. Odette; G. E. Lucas

    2005-11-15

    This final report on "In-Service Design & Performance Prediction of Advanced Fusion Material Systems by Computational Modeling and Simulation" (DE-FG03-01ER54632) consists of a series of summaries of work that has been published, or presented at meetings, or both. It briefly describes results on the following topics: 1) A Transport and Fate Model for Helium and Helium Management; 2) Atomistic Studies of Point Defect Energetics, Dynamics and Interactions; 3) Multiscale Modeling of Fracture consisting of: 3a) A Micromechanical Model of the Master Curve (MC) Universal Fracture Toughness-Temperature Curve Relation, KJc(T - To), 3b) An Embrittlement DTo Prediction Model for the Irradiation Hardening Dominated Regime, 3c) Non-hardening Irradiation Assisted Thermal and Helium Embrittlement of 8Cr Tempered Martensitic Steels: Compilation and Analysis of Existing Data, 3d) A Model for the KJc(T) of a High Strength NFA MA957, 3e) Cracked Body Size and Geometry Effects of Measured and Effective Fracture Toughness-Model Based MC and To Evaluations of F82H and Eurofer 97, 3-f) Size and Geometry Effects on the Effective Toughness of Cracked Fusion Structures; 4) Modeling the Multiscale Mechanics of Flow Localization-Ductility Loss in Irradiation Damaged BCC Alloys; and 5) A Universal Relation Between Indentation Hardness and True Stress-Strain Constitutive Behavior. Further details can be found in the cited references or presentations that generally can be accessed on the internet, or provided upon request to the authors. Finally, it is noted that this effort was integrated with our base program in fusion materials, also funded by the DOE OFES.

  1. A universal model for nanoporous carbon supercapacitors applicable to diverse pore regimes, carbon materials, and electrolytes.

    PubMed

    Huang, Jingsong; Sumpter, Bobby G; Meunier, Vincent

    2008-01-01

    Supercapacitors, commonly called electric double-layer capacitors (EDLCs), are emerging as a novel type of energy-storage device with the potential to substitute batteries in applications that require high power densities. In response to the latest experimental breakthrough in nanoporous carbon supercapacitors, we propose a heuristic theoretical model that takes pore curvature into account as a replacement for the EDLC model, which is based on a traditional parallel-plate capacitor. When the pore size is in the mesopore regime (2-50 nm), counterions enter mesoporous carbon materials and approach the pore wall to form an electric double-cylinder capacitor (EDCC); in the micropore regime (<2 nm), solvated/desolvated counterions line up along the pore axis to form an electric wire-in-cylinder capacitor (EWCC). In the macropore regime (>50 nm) at which pores are large enough so that pore curvature is no longer significant, the EDCC model can be reduced naturally to the EDLC model. We present density functional theory calculations and detailed analyses of available experimental data in various pore regimes, which show the significant effects of pore curvature on the supercapacitor properties of nanoporous carbon materials. It is shown that the EDCC/EWCC model is universal for carbon supercapacitors with diverse carbon materials, including activated carbon materials, template carbon materials, and novel carbide-derived carbon materials, and with diverse electrolytes, including organic electrolytes, such as tetraethylammonium tetrafluoroborate (TEABF(4)) and tetraethylammonium methylsulfonate (TEAMS) in acetonitrile, aqueous H(2)SO(4) and KOH electrolytes, and even an ionic liquid electrolyte, such as 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (EMI-TFSI). The EDCC/EWCC model allows the supercapacitor properties to be correlated with pore size, specific surface area, Debye length, electrolyte concentration and dielectric constant, and solute ion size It

  2. A universal model for nanoporous carbon supercapacitors applicable to diverse pore regimes, carbon materials, and electrolytes.

    PubMed

    Huang, Jingsong; Sumpter, Bobby G; Meunier, Vincent

    2008-01-01

    Supercapacitors, commonly called electric double-layer capacitors (EDLCs), are emerging as a novel type of energy-storage device with the potential to substitute batteries in applications that require high power densities. In response to the latest experimental breakthrough in nanoporous carbon supercapacitors, we propose a heuristic theoretical model that takes pore curvature into account as a replacement for the EDLC model, which is based on a traditional parallel-plate capacitor. When the pore size is in the mesopore regime (2-50 nm), counterions enter mesoporous carbon materials and approach the pore wall to form an electric double-cylinder capacitor (EDCC); in the micropore regime (<2 nm), solvated/desolvated counterions line up along the pore axis to form an electric wire-in-cylinder capacitor (EWCC). In the macropore regime (>50 nm) at which pores are large enough so that pore curvature is no longer significant, the EDCC model can be reduced naturally to the EDLC model. We present density functional theory calculations and detailed analyses of available experimental data in various pore regimes, which show the significant effects of pore curvature on the supercapacitor properties of nanoporous carbon materials. It is shown that the EDCC/EWCC model is universal for carbon supercapacitors with diverse carbon materials, including activated carbon materials, template carbon materials, and novel carbide-derived carbon materials, and with diverse electrolytes, including organic electrolytes, such as tetraethylammonium tetrafluoroborate (TEABF(4)) and tetraethylammonium methylsulfonate (TEAMS) in acetonitrile, aqueous H(2)SO(4) and KOH electrolytes, and even an ionic liquid electrolyte, such as 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (EMI-TFSI). The EDCC/EWCC model allows the supercapacitor properties to be correlated with pore size, specific surface area, Debye length, electrolyte concentration and dielectric constant, and solute ion size It

  3. Reactive ballistic deposition of nanostructured model materials for electrochemical energy conversion and storage.

    PubMed

    Flaherty, David W; Hahn, Nathan T; May, R Alan; Berglund, Sean P; Lin, Yong-Mao; Stevenson, Keith J; Dohnalek, Zdenek; Kay, Bruce D; Mullins, C Buddie

    2012-03-20

    Porous, high surface area materials have critical roles in applications including catalysis, photochemistry, and energy storage. In these fields, researchers have demonstrated that the nanometer-scale structure modifies mechanical, optical, and electrical properties of the material, greatly influencing its behavior and performance. Such complex chemical systems can involve several distinct processes occurring in series or parallel. Understanding the influence of size and structure on the properties of these materials requires techniques for producing clean, simple model systems. In the fields of photoelectrochemistry and lithium storage, for example, researchers need to evaluate the effects of changing the electrode structure of a single material or producing electrodes of many different candidate materials while maintaining a distinctly favorable morphology. In this Account, we introduce our studies of the formation and characterization of high surface area, porous thin films synthesized by a process called reactive ballistic deposition (RBD). RBD is a simple method that provides control of the morphology, porosity, and surface area of thin films by manipulating the angle at which a metal-vapor flux impinges on the substrate during deposition. This approach is largely independent of the identity of the deposited material and relies upon limited surface diffusion during synthesis, which enables the formation of kinetically trapped structures. Here, we review our results for the deposition of films from a number of semiconductive materials that are important for applications such as photoelectrochemical water oxidation and lithium ion storage. The use of RBD has enabled us to systematically control individual aspects of both the structure and composition of thin film electrodes in order to probe the effects of each on the performance of the material. We have evaluated the performance of several materials for potential use in these applications and have identified

  4. Reactive ballistic deposition of nanostructured model materials for electrochemical energy conversion and storage.

    PubMed

    Flaherty, David W; Hahn, Nathan T; May, R Alan; Berglund, Sean P; Lin, Yong-Mao; Stevenson, Keith J; Dohnalek, Zdenek; Kay, Bruce D; Mullins, C Buddie

    2012-03-20

    Porous, high surface area materials have critical roles in applications including catalysis, photochemistry, and energy storage. In these fields, researchers have demonstrated that the nanometer-scale structure modifies mechanical, optical, and electrical properties of the material, greatly influencing its behavior and performance. Such complex chemical systems can involve several distinct processes occurring in series or parallel. Understanding the influence of size and structure on the properties of these materials requires techniques for producing clean, simple model systems. In the fields of photoelectrochemistry and lithium storage, for example, researchers need to evaluate the effects of changing the electrode structure of a single material or producing electrodes of many different candidate materials while maintaining a distinctly favorable morphology. In this Account, we introduce our studies of the formation and characterization of high surface area, porous thin films synthesized by a process called reactive ballistic deposition (RBD). RBD is a simple method that provides control of the morphology, porosity, and surface area of thin films by manipulating the angle at which a metal-vapor flux impinges on the substrate during deposition. This approach is largely independent of the identity of the deposited material and relies upon limited surface diffusion during synthesis, which enables the formation of kinetically trapped structures. Here, we review our results for the deposition of films from a number of semiconductive materials that are important for applications such as photoelectrochemical water oxidation and lithium ion storage. The use of RBD has enabled us to systematically control individual aspects of both the structure and composition of thin film electrodes in order to probe the effects of each on the performance of the material. We have evaluated the performance of several materials for potential use in these applications and have identified

  5. Expert model for intelligent control of composite materials processing in a press

    NASA Astrophysics Data System (ADS)

    Saliba, Tony E.; Quinter, Suzanne R.; Abrams, Frances L.

    1992-02-01

    An expert model for the in-process control of the press processing of thermoset composite materials has been developed. The knowledge base written using Personal Consultant Plus (PC Plus) expert system shell was interfaced with models written in FORTRAN. The expert model, which is running on a single computer with a single processor, takes advantage of the symbol crunching capability of the LISP computer language and the number crunching capability of FORTRAN. The expert model control system is a qualitative-quantitative process automation (QQPA) system since it includes both quantitative model-based and qualitative rule-based expert system operations. The feasibility of using models to determine the process state when sensors are not available or are malfunctioning was demonstrated. Hercules 3501-6/AS4 8-in x 8-in panels were processed in the heated-platens press, using both the standard cure cycle and the expert model control system. Various physical and mechanical properties were measured from panels processed using the two cycles. Using QQPA, processing time has been reduced significantly without altering product quality.

  6. A phenomenological intra-laminar plasticity model for FRP composite materials

    NASA Astrophysics Data System (ADS)

    Zhou, Yinhua; Hou, Chi; Wang, Wenzhi; Zhao, Meiying; Wan, Xiaopeng

    2015-07-01

    The nonlinearity of fibre-reinforced polymer (FRP) composites have significant effects on the analysis of composite structures. This article proposes a phenomenological intralaminar plasticity model to represent the nonlinearity of FRP composite materials. Based on the model presented by Ladeveze et al., the plastic potential and hardening functions are improved to give a more rational description of phenomenological nonlinearity behavior. A four-parameter hardening model is built to capture important features of the hardening curve and consequently gives the good matching of the experiments. Within the frame of plasticity theory, the detailed constitutive model, the numerical algorithm and the derivation of the tangent stiffness matrix are presented in this study to improve model robustness. This phenomenological model achieved excellent agreement between the experimental and simulation results in element scale respectively for glass fibre-reinforced polymer (GFRP) and carbon fibre-reinforced polymer (CFRP). Moreover, the model is capable of simulating the nonlinear phenomenon of laminates, and good agreement is achieved in nearly all cases.

  7. A Market Model for Evaluating Technologies That Impact Critical-Material Intensity

    NASA Astrophysics Data System (ADS)

    Iyer, Ananth V.; Vedantam, Aditya

    2016-07-01

    A recent Critical Materials Strategy report highlighted the supply chain risk associated with neodymium and dysprosium, which are used in the manufacturing of neodymium-iron-boron permanent magnets (PM). In response, the Critical Materials Institute is developing innovative strategies to increase and diversify primary production, develop substitutes, reduce material intensity and recycle critical materials. Our goal in this paper is to propose an economic model to quantify the impact of one of these strategies, material intensity reduction. Technologies that reduce material intensity impact the economics of magnet manufacturing in multiple ways because of: (1) the lower quantity of critical material required per unit PM, (2) more efficient use of limited supply, and (3) the potential impact on manufacturing cost. However, the net benefit of these technologies to a magnet manufacturer is an outcome of an internal production decision subject to market demand characteristics, availability and resource constraints. Our contribution in this paper shows how a manufacturer's production economics moves from a region of being supply-constrained, to a region enabling the market optimal production quantity, to a region being constrained by resources other than critical materials, as the critical material intensity changes. Key insights for engineers and material scientists are: (1) material intensity reduction can have a significant market impact, (2) benefits to manufacturers are non-linear in the material intensity reduction, (3) there exists a threshold value for material intensity reduction that can be calculated for any target PM application, and (4) there is value for new intellectual property (IP) when existing manufacturing technology is IP-protected.

  8. Dynamic material flow modeling: an effort to calibrate and validate aluminum stocks and flows in Austria.

    PubMed

    Buchner, Hanno; Laner, David; Rechberger, Helmut; Fellner, Johann

    2015-05-01

    A calibrated and validated dynamic material flow model of Austrian aluminum (Al) stocks and flows between 1964 and 2012 was developed. Calibration and extensive plausibility testing was performed to illustrate how the quality of dynamic material flow analysis can be improved on the basis of the consideration of independent bottom-up estimates. According to the model, total Austrian in-use Al stocks reached a level of 360 kg/capita in 2012, with buildings (45%) and transport applications (32%) being the major in-use stocks. Old scrap generation (including export of end-of-life vehicles) amounted to 12.5 kg/capita in 2012, still being on the increase, while Al final demand has remained rather constant at around 25 kg/capita in the past few years. The application of global sensitivity analysis showed that only small parts of the total variance of old scrap generation could be explained by the variation of single parameters, emphasizing the need for comprehensive sensitivity analysis tools accounting for interaction between parameters and time-delay effects in dynamic material flow models. Overall, it was possible to generate a detailed understanding of the evolution of Al stocks and flows in Austria, including plausibility evaluations of the results. Such models constitute a reliable basis for evaluating future recycling potentials, in particular with respect to application-specific qualities of current and future national Al scrap generation and utilization. PMID:25851493

  9. Dynamic material flow modeling: an effort to calibrate and validate aluminum stocks and flows in Austria.

    PubMed

    Buchner, Hanno; Laner, David; Rechberger, Helmut; Fellner, Johann

    2015-05-01

    A calibrated and validated dynamic material flow model of Austrian aluminum (Al) stocks and flows between 1964 and 2012 was developed. Calibration and extensive plausibility testing was performed to illustrate how the quality of dynamic material flow analysis can be improved on the basis of the consideration of independent bottom-up estimates. According to the model, total Austrian in-use Al stocks reached a level of 360 kg/capita in 2012, with buildings (45%) and transport applications (32%) being the major in-use stocks. Old scrap generation (including export of end-of-life vehicles) amounted to 12.5 kg/capita in 2012, still being on the increase, while Al final demand has remained rather constant at around 25 kg/capita in the past few years. The application of global sensitivity analysis showed that only small parts of the total variance of old scrap generation could be explained by the variation of single parameters, emphasizing the need for comprehensive sensitivity analysis tools accounting for interaction between parameters and time-delay effects in dynamic material flow models. Overall, it was possible to generate a detailed understanding of the evolution of Al stocks and flows in Austria, including plausibility evaluations of the results. Such models constitute a reliable basis for evaluating future recycling potentials, in particular with respect to application-specific qualities of current and future national Al scrap generation and utilization.

  10. Invited review liquid crystal models of biological materials and silk spinning.

    PubMed

    Rey, Alejandro D; Herrera-Valencia, Edtson E

    2012-06-01

    A review of thermodynamic, materials science, and rheological liquid crystal models is presented and applied to a wide range of biological liquid crystals, including helicoidal plywoods, biopolymer solutions, and in vivo liquid crystals. The distinguishing characteristics of liquid crystals (self-assembly, packing, defects, functionalities, processability) are discussed in relation to biological materials and the strong correspondence between different synthetic and biological materials is established. Biological polymer processing based on liquid crystalline precursors includes viscoelastic flow to form and shape fibers. Viscoelastic models for nematic and chiral nematics are reviewed and discussed in terms of key parameters that facilitate understanding and quantitative information from optical textures and rheometers. It is shown that viscoelastic modeling the silk spinning process using liquid crystal theories sheds light on textural transitions in the duct of spiders and silk worms as well as on tactoidal drops and interfacial structures. The range and consistency of the predictions demonstrates that the use of mesoscopic liquid crystal models is another tool to develop the science and biomimetic applications of mesogenic biological soft matter.

  11. Material-Model-Based Determination of the Shock-Hugoniot Relations in Nanosegregated Polyurea

    NASA Astrophysics Data System (ADS)

    Grujicic, Mica; Snipes, J. S.; Galgalikar, R.; Ramaswami, S.

    2013-10-01

    Previous experimental investigations reported in the open literature have indicated that applying polyurea external coatings and/or internal linings can substantially improve ballistic penetration resistance and blast survivability of buildings, vehicles, and laboratory/field test-plates, as well as the blast-mitigation capacity of combat helmets. The protective role of polyurea coatings/linings has been linked to polyurea microstructure, which consists of discrete hard-domains distributed randomly within a compliant/soft matrix. When this protective role is investigated computationally, the availability of reliable, high-fidelity constitutive models for polyurea is vitally important. In the present work, a comprehensive overview and a critical assessment of a polyurea material constitutive model, recently proposed by Shim and Mohr (Int J Plast 27:868-886, 2011), are carried out. The review revealed that this model can accurately account for the experimentally measured uniaxial-stress versus strain data obtained under monotonic and multistep compressive loading/unloading conditions, as well as under stress relaxation conditions. On the other hand, by combining analytical and finite-element procedures with the material model in order to define the basic shock-Hugoniot relations for this material, it was found that the computed shock-Hugoniot relations differ significantly from their experimental counterparts. Potential reasons for the disagreement between the computed and experimental shock-Hugoniot relations are identified.

  12. Modeling transversely isotropic, viscoelastic, incompressible tissue-like materials with application in ultrasound shear wave elastography.

    PubMed

    Qiang, Bo; Brigham, John C; Aristizabal, Sara; Greenleaf, James F; Zhang, Xiaoming; Urban, Matthew W

    2015-02-01

    In this paper, we propose a method to model the shear wave propagation in transversely isotropic, viscoelastic and incompressible media. The targeted application is ultrasound-based shear wave elastography for viscoelasticity measurements in anisotropic tissues such as the kidney and skeletal muscles. The proposed model predicts that if the viscoelastic parameters both across and along fiber directions can be characterized as a Voigt material, then the spatial phase velocity at any angle is also governed by a Voigt material model. Further, with the aid of Taylor expansions, it is shown that the spatial group velocity at any angle is close to a Voigt type for weakly attenuative materials within a certain bandwidth. The model is implemented in a finite element code by a time domain explicit integration scheme and shear wave simulations are conducted. The results of the simulations are analyzed to extract the shear wave elasticity and viscosity for both the spatial phase and group velocities. The estimated values match well with theoretical predictions. The proposed theory is further verified by an ex vivo tissue experiment measured in a porcine skeletal muscle by an ultrasound shear wave elastography method. The applicability of the Taylor expansion to analyze the spatial velocities is also discussed. We demonstrate that the approximations from the Taylor expansions are subject to errors when the viscosities across or along the fiber directions are large or the maximum frequency considered is beyond the bandwidth defined by radii of convergence of the Taylor expansions.

  13. Modeling Transversely Isotropic, Viscoelastic, Incompressible Tissue-like Materials with Application in Ultrasound Shear Wave Elastography

    PubMed Central

    Qiang, Bo; Brigham, John C.; Aristizabal, Sara; Greenleaf, James F.; Zhang, Xiaoming; Urban, Matthew W.

    2015-01-01

    In this paper, we propose a method to model the shear wave propagation in transversely isotropic, viscoelastic and incompressible media. The targeted application is ultrasound-based shear wave elastography for viscoelasticity measurements in anisotropic tissues such as the kidney and skeletal muscles. The proposed model predicts that if the viscoelastic parameters both across and along fiber directions can be characterized as a Voigt material, then the spatial phase velocity at any angle is also governed by a Voigt material model. Further, with the aid of Taylor expansions, it is shown that the spatial group velocity at any angle is close to a Voigt type for weakly attenuative materials within a certain bandwidth. The model is implemented in a finite element code by a time domain explicit integration scheme and shear wave simulations are conducted. The results of the simulations are analyzed to extract the shear wave elasticity and viscosity for both the spatial phase and group velocities. The estimated values match well with theoretical predictions. The proposed theory is further verified by an ex vivo tissue experiment measured in a porcine skeletal muscle by an ultrasound shear wave elastography method. The applicability of the Taylor expansion to analyze the spatial velocities is also discussed. We demonstrate that the approximations from the Taylor expansions are subject to errors when the viscosities across or along the fiber directions are large or the maximum frequency considered is beyond the bandwidth defined by radii of convergence of the Taylor expansions. PMID:25591921

  14. A generic emission model to predict release of organic substances from materials in consumer goods.

    PubMed

    Holmgren, Tomas; Persson, Leif; Andersson, Patrik L; Haglund, Peter

    2012-10-15

    Organic chemicals may be released when consumer goods are used, contributing to environmental and human levels of potentially hazardous chemicals. A generic model was developed to predict emissions of organic chemicals from various materials in consumer products. The model involved three modules, which each predict a key parameter needed to calculate the mass of individual chemicals emitted. Partition coefficients between a material and the surrounding air were predicted using Abraham solvation parameters, diffusion coefficients in materials were calculated using the Piringer equation, and convective mass transfer coefficients were evaluated by applying the Chilton-Colburn analogy. The calculated emission rates from predicted parameters were evaluated and agreed well with literature data. The release of plasticizers from vinyl flooring used in Sweden was calculated to demonstrate the utility of the generic model. The estimated emitted masses of di(2-ethylhexyl)phthalate (DEHP), di-iso-nonylphthalate (DINP), and 1,2-cyclohexanedicarboxylic acid di-iso-nonyl ester (DINCH) in 2012 were 210 kg, 40 kg, and 3.6 kg respectively. Emissions from vinyl flooring were estimated for the period 1990 to 2035 and it was shown that the recent substitution of DEHP with DINP will help to reduce plasticizer emissions. Model calculations for alternative plasticizers revealed that DINCH would yield similar emissions to DINP, whereas use of diethyl hexyl-iso-sorbide or diethyl hexyl adipate would result in higher emissions. PMID:22947618

  15. Invited review liquid crystal models of biological materials and silk spinning.

    PubMed

    Rey, Alejandro D; Herrera-Valencia, Edtson E

    2012-06-01

    A review of thermodynamic, materials science, and rheological liquid crystal models is presented and applied to a wide range of biological liquid crystals, including helicoidal plywoods, biopolymer solutions, and in vivo liquid crystals. The distinguishing characteristics of liquid crystals (self-assembly, packing, defects, functionalities, processability) are discussed in relation to biological materials and the strong correspondence between different synthetic and biological materials is established. Biological polymer processing based on liquid crystalline precursors includes viscoelastic flow to form and shape fibers. Viscoelastic models for nematic and chiral nematics are reviewed and discussed in terms of key parameters that facilitate understanding and quantitative information from optical textures and rheometers. It is shown that viscoelastic modeling the silk spinning process using liquid crystal theories sheds light on textural transitions in the duct of spiders and silk worms as well as on tactoidal drops and interfacial structures. The range and consistency of the predictions demonstrates that the use of mesoscopic liquid crystal models is another tool to develop the science and biomimetic applications of mesogenic biological soft matter. PMID:21994072

  16. A generic emission model to predict release of organic substances from materials in consumer goods.

    PubMed

    Holmgren, Tomas; Persson, Leif; Andersson, Patrik L; Haglund, Peter

    2012-10-15

    Organic chemicals may be released when consumer goods are used, contributing to environmental and human levels of potentially hazardous chemicals. A generic model was developed to predict emissions of organic chemicals from various materials in consumer products. The model involved three modules, which each predict a key parameter needed to calculate the mass of individual chemicals emitted. Partition coefficients between a material and the surrounding air were predicted using Abraham solvation parameters, diffusion coefficients in materials were calculated using the Piringer equation, and convective mass transfer coefficients were evaluated by applying the Chilton-Colburn analogy. The calculated emission rates from predicted parameters were evaluated and agreed well with literature data. The release of plasticizers from vinyl flooring used in Sweden was calculated to demonstrate the utility of the generic model. The estimated emitted masses of di(2-ethylhexyl)phthalate (DEHP), di-iso-nonylphthalate (DINP), and 1,2-cyclohexanedicarboxylic acid di-iso-nonyl ester (DINCH) in 2012 were 210 kg, 40 kg, and 3.6 kg respectively. Emissions from vinyl flooring were estimated for the period 1990 to 2035 and it was shown that the recent substitution of DEHP with DINP will help to reduce plasticizer emissions. Model calculations for alternative plasticizers revealed that DINCH would yield similar emissions to DINP, whereas use of diethyl hexyl-iso-sorbide or diethyl hexyl adipate would result in higher emissions.

  17. Atomistic modeling of nanowires, small-scale fatigue damage in cast magnesium, and materials for MEMS

    SciTech Connect

    Dunn, Martin L.; Talmage, Mellisa J.; David L. McDowell; West, Neil; Gullett, Philip Michael; Miller, David C.; Spark, Kevin; Diao, Jiankuai; Horstemeyer, Mark F.; Zimmerman, Jonathan A.; Gall, K.

    2006-10-01

    Lightweight and miniaturized weapon systems are driving the use of new materials in design such as microscale materials and ultra low-density metallic materials. Reliable design of future weapon components and systems demands a thorough understanding of the deformation modes in these materials that comprise the components and a robust methodology to predict their performance during service or storage. Traditional continuum models of material deformation and failure are not easily extended to these new materials unless microstructural characteristics are included in the formulation. For example, in LIGA Ni and Al-Si thin films, the physical size is on the order of microns, a scale approaching key microstructural features. For a new potential structural material, cast Mg offers a high stiffness-to-weight ratio, but the microstructural heterogeneity at various scales requires a structure-property continuum model. Processes occurring at the nanoscale and microscale develop certain structures that drive material behavior. The objective of the work presented in this report was to understand material characteristics in relation to mechanical properties at the nanoscale and microscale in these promising new material systems. Research was conducted primarily at the University of Colorado at Boulder to employ tightly coupled experimentation and simulation to study damage at various material size scales under monotonic and cyclic loading conditions. Experimental characterization of nano/micro damage will be accomplished by novel techniques such as in-situ environmental scanning electron microscopy (ESEM), 1 MeV transmission electron microscopy (TEM), and atomic force microscopy (AFM). New simulations to support experimental efforts will include modified embedded atom method (MEAM) atomistic simulations at the nanoscale and single crystal micromechanical finite element simulations. This report summarizes the major research and development accomplishments for the LDRD project

  18. Modeling of the solution interaction properties of plastic materials used in pharmaceutical product container systems.

    PubMed

    Jenke, Dennis; Couch, Tom; Gillum, Amy; Sadain, Salma

    2009-01