Static SPME sampling of VOCs emitted from indoor building materials: prediction of calibration curves of single compounds for two different emission cells.

PubMed

Mocho, Pierre; Desauziers, Valérie

2011-05-01

Solid-phase microextraction (SPME) is a powerful technique, easy to implement for on-site static sampling of indoor VOCs emitted by building materials. However, a major constraint lies in the establishment of calibration curves which requires complex generation of standard atmospheres. Thus, the purpose of this paper is to propose a model to predict adsorption kinetics (i.e., calibration curves) of four model VOCs. The model is based on Fick's laws for the gas phase and on the equilibrium or the solid diffusion model for the adsorptive phase. Two samplers (the FLEC® and a home-made cylindrical emission cell), coupled to SPME for static sampling of material emissions, were studied. A good agreement between modeling and experimental data is observed and results show the influence of sampling rate on mass transfer mode in function of sample volume. The equilibrium model is adapted to quite large volume sampler (cylindrical cell) while the solid diffusion model is dedicated to small volume sampler (FLEC®). The limiting steps of mass transfer are the diffusion in gas phase for the cylindrical cell and the pore surface diffusion for the FLEC®. In the future, this modeling approach could be a useful tool for time-saving development of SPME to study building material emission in static mode sampling.

Phase field modeling of rapid crystallization in the phase-change material AIST

NASA Astrophysics Data System (ADS)

Tabatabaei, Fatemeh; Boussinot, Guillaume; Spatschek, Robert; Brener, Efim A.; Apel, Markus

2017-07-01

We carry out phase field modeling as a continuum simulation technique in order to study rapid crystallization processes in the phase-change material AIST (Ag4In3Sb67Te26). In particular, we simulate the spatio-temporal evolution of the crystallization of a molten area of the phase-change material embedded in a layer stack. The simulation model is adapted to the experimental conditions used for recent measurements of crystallization rates by a laser pulse technique. Simulations are performed for substrate temperatures close to the melting temperature of AIST down to low temperatures when an amorphous state is involved. The design of the phase field model using the thin interface limit allows us to retrieve the two limiting regimes of interface controlled (low temperatures) and thermal transport controlled (high temperatures) dynamics. Our simulations show that, generically, the crystallization velocity presents a maximum in the intermediate regime where both the interface mobility and the thermal transport, through the molten area as well as through the layer stack, are important. Simulations reveal the complex interplay of all different contributions. This suggests that the maximum switching velocity depends not only on material properties but also on the precise design of the thin film structure into which the phase-change material is embedded.

MARMOT Phase-Field Model for the U-Si System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aagesen, Larry Kenneth; Schwen, Daniel

2016-09-01

A phase-field model for the U-Si system has been implemented in MARMOT. The free energies for the phases relevant to accident-tolerant fuel applications (U 3Si 2, USi, U 3Si, and liquid) were implemented as free energy materials within MARMOT. A new three-phase phase-field model based on the concepts of the Kim-Kim-Suzuki two-phase model was developed and implemented in the MOOSE phase-field module. Key features of this model are that two-phase interfaces are stable with respect to formation of the third phase, and that arbitrary phase free energies can be used. The model was validated using a simplified three-phase system andmore » the U-Si system. In the U-Si system, the model correctly reproduced three-phase coexistence in a U 3Si 2-liquid-USi system at the eutectic temperature, solidification of a three-phase mixture below the eutectic temperature, and complete melting of a three-phase mixture above the eutectic temperature.« less

Benchmark problems for numerical implementations of phase field models

DOE PAGES

Jokisaari, A. M.; Voorhees, P. W.; Guyer, J. E.; ...

2016-10-01

Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verifymore » new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.« less

Learning Atomic-Molecular Theory in Secondary School: The Role of Meta-Conceptual Awareness and Modelling Skills

NASA Astrophysics Data System (ADS)

Chan, Chi Keung

The aim of this study was to examine the contribution of students' meta-conceptual awareness and modelling skills to their conceptual change when learning atomic-molecular theory. Instructional materials used in the intervention covered three sub-topics: atomic structure, chemical bonding, and structures and properties. Glynn's (1991) Teaching with Analogy model and Chambliss's (2002) guidelines for constructing scientific texts were used as the frameworks for designing and implementing instructional materials for the intervention. Forty-five Secondary 4 chemistry students from two classes at a secondary school in Hong Kong participated in the study. The two classes were taught by the same teacher. The study consisted of two phases. During Phase I, which lasted for 6 weeks, Class A (n = 13) used the above-mentioned instructional materials to learn the three sub-topics, whereas Class B (n = 32) learned the same sub-topics using traditional textbook materials. To further examine the effects of the intervention, a 2-week switching-replication treatment was implemented in Phase II. Class A used traditional textbook materials for revision whereas Class B used the tailor-made instructional materials. A mixed-methods design was used to assess the effectiveness of the intervention. Based on the student misconceptions documented in the literature, a written test of the three sub-topics was developed. The test comprised 33 two-tier multiple-choice items. The test was administered three times: before Phase I (T1), just after Phase I and before Phase II (T2), and 2 weeks after Phase II (T3). Qualitative data were gathered from semi-structured interviews with five students. Three students from Class A and two students from Class B were interviewed individually after Phase I and Phase II, respectively, to assess students' understanding of the essential theoretical concepts and to assess students' modelling skills. The results of paired-samples t-test showed that there was a significant difference between scores at T1 and T2 in both classes, but the difference between scores at T2 and T3 in both classes was insignificant. The results of independent-samples t-test showed that there were no significant differences in scores between Classes A and B at T1, T2 and T3. The results indicate that explicit presentation of misconceptions and scientific concepts, as suggested by Chambliss (2002), was found to be roughly as effective as traditional textbook instruction in terms of students' meta-conceptual awareness. The semi-structured interviews revealed that the modelling skills of the three students from Class A and the two students from Class B had improved after receiving the interventional treatment in Phase I and the switching-replication treatment in Phase II, respectively. They had achieved modelling skills with the general characteristics of level-2 modelling according to Grosslight et al.'s (1991) framework of epistemological views of models and their use in science. They recognised that each model had its own presentation purposes and its own strengths and limitations. They understood that models are not physical copies of reality. In addition, they were aware that a chemical bond is a force rather than a material. They also knew that ionic bonds are present throughout the whole lattice of sodium chloride. These skills enabled the students to avoid forming or retaining some important misconceptions about atomic-molecular theory. They were able to distinguish between microscopic and macroscopic properties. However, some students retained their original misconceptions such as misinterpretation of electron shells as fixed orbits. Possible reasons to account for the results are suggested. The significance and implications of the findings for chemistry education in secondary school are discussed.

Predictive Mechanical Characterization of Macro-Molecular Material Chemistry Structures of Cement Paste at Nano Scale - Two-phase Macro-Molecular Structures of Calcium Silicate Hydrate, Tri-Calcium Silicate, Di-Calcium Silicate and Calcium Hydroxide

NASA Astrophysics Data System (ADS)

Padilla Espinosa, Ingrid Marcela

Concrete is a hierarchical composite material with a random structure over a wide range of length scales. At submicron length scale the main component of concrete is cement paste, formed by the reaction of Portland cement clinkers and water. Cement paste acts as a binding matrix for the other components and is responsible for the strength of concrete. Cement paste microstructure contains voids, hydrated and unhydrated cement phases. The main crystalline phases of unhydrated cement are tri-calcium silicate (C3S) and di-calcium silicate (C2S), and of hydrated cement are calcium silicate hydrate (CSH) and calcium hydroxide (CH). Although efforts have been made to comprehend the chemical and physical nature of cement paste, studies at molecular level have primarily been focused on individual components. Present research focuses on the development of a method to model, at molecular level, and analysis of the two-phase combination of hydrated and unhydrated phases of cement paste as macromolecular systems. Computational molecular modeling could help in understanding the influence of the phase interactions on the material properties, and mechanical performance of cement paste. Present work also strives to create a framework for molecular level models suitable for potential better comparisons with low length scale experimental methods, in which the sizes of the samples involve the mixture of different hydrated and unhydrated crystalline phases of cement paste. Two approaches based on two-phase cement paste macromolecular structures, one involving admixed molecular phases, and the second involving cluster of two molecular phases are investigated. The mechanical properties of two-phase macromolecular systems of cement paste consisting of key hydrated phase CSH and unhydrated phases C3S or C2S, as well as CSH with the second hydrated phase CH were calculated. It was found that these cement paste two-phase macromolecular systems predicted an isotropic material behavior. Also, these systems exhibited a high bulk modulus, compared to the elastic modulus. These results are an indication and concur with the high compression strength of cement paste seen at engineering length scale. In addition, the bulk modulus of two-phase systems consisting of hydrated CSH and unhydrated C3S or C2S was found to increase with higher levels of unhydrated components. The interaction energies of two-phase cement paste molecular structures studied in the present work were calculated, showing that a higher interaction is attained when the two phases are admixed as small components instead of cluster of phases. Finally, the mechanical behavior under shear deformation was predicted by using a quasi-static deformation method and analyzed for a representative two-phase (CSH and C2S) macromolecular structure of cement paste.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Denissen, Nicholas Allen; Plohr, Bradley J.

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].

A two-fluid model for avalanche and debris flows.

PubMed

Pitman, E Bruce; Le, Long

2005-07-15

Geophysical mass flows--debris flows, avalanches, landslides--can contain O(10(6)-10(10)) m(3) or more of material, often a mixture of soil and rocks with a significant quantity of interstitial fluid. These flows can be tens of meters in depth and hundreds of meters in length. The range of scales and the rheology of this mixture presents significant modelling and computational challenges. This paper describes a depth-averaged 'thin layer' model of geophysical mass flows containing a mixture of solid material and fluid. The model is derived from a 'two-phase' or 'two-fluid' system of equations commonly used in engineering research. Phenomenological modelling and depth averaging combine to yield a tractable set of equations, a hyperbolic system that describes the motion of the two constituent phases. If the fluid inertia is small, a reduced model system that is easier to solve may be derived.

Statistical models of lunar rocks and regolith

NASA Technical Reports Server (NTRS)

Marcus, A. H.

1973-01-01

The mathematical, statistical, and computational approaches used in the investigation of the interrelationship of lunar fragmental material, regolith, lunar rocks, and lunar craters are described. The first two phases of the work explored the sensitivity of the production model of fragmental material to mathematical assumptions, and then completed earlier studies on the survival of lunar surface rocks with respect to competing processes. The third phase combined earlier work into a detailed statistical analysis and probabilistic model of regolith formation by lithologically distinct layers, interpreted as modified crater ejecta blankets. The fourth phase of the work dealt with problems encountered in combining the results of the entire project into a comprehensive, multipurpose computer simulation model for the craters and regolith. Highlights of each phase of research are given.

Quantitative Phase Analysis of Plasma-Treated High-Silica Materials

NASA Astrophysics Data System (ADS)

Kosmachev, P. V.; Abzaev, Yu. A.; Vlasov, V. A.

2018-06-01

The paper presents the X-ray diffraction (XRD) analysis of the crystal structure of SiO2 in two modifications, namely quartzite and quartz sand before and after plasma treatment. Plasma treatment enables the raw material to melt and evaporate after which the material quenches and condenses to form nanoparticles. The Rietveld refinement method is used to identify the lattice parameters of SiO2 phases. It is found that after plasma treatment SiO2 oxides are in the amorphous state, which are modeled within the microcanonical ensemble. Experiments show that amorphous phases are stable, and model X-ray reflection intensities approximate the experimental XRD patterns with fine precision. Within the modeling, full information is obtained for SiO2 crystalline and amorphous phases, which includes atom arrangement, structural parameters, atomic population of silicon and oxygen atoms in lattice sites.

Thermal modeling of phase change solidification in thermal control devices including natural convection effects

NASA Technical Reports Server (NTRS)

Ukanwa, A. O.; Stermole, F. J.; Golden, J. O.

1972-01-01

Natural convection effects in phase change thermal control devices were studied. A mathematical model was developed to evaluate natural convection effects in a phase change test cell undergoing solidification. Although natural convection effects are minimized in flight spacecraft, all phase change devices are ground tested. The mathematical approach to the problem was to first develop a transient two-dimensional conduction heat transfer model for the solidification of a normal paraffin of finite geometry. Next, a transient two-dimensional model was developed for the solidification of the same paraffin by a combined conduction-natural-convection heat transfer model. Throughout the study, n-hexadecane (n-C16H34) was used as the phase-change material in both the theoretical and the experimental work. The models were based on the transient two-dimensional finite difference solutions of the energy, continuity, and momentum equations.

Ground-state phase diagram of an anisotropic spin-1/2 model on the triangular lattice

NASA Astrophysics Data System (ADS)

Luo, Qiang; Hu, Shijie; Xi, Bin; Zhao, Jize; Wang, Xiaoqun

2017-04-01

Motivated by a recent experiment on the rare-earth material YbMgGaO4 [Y. Li et al., Phys. Rev. Lett. 115, 167203 (2015), 10.1103/PhysRevLett.115.167203], which found that the ground state of YbMgGaO4 is a quantum spin liquid, we study the ground-state phase diagram of an anisotropic spin-1 /2 model that was proposed to describe YbMgGaO4. Using the density matrix renormalization-group method in combination with the exact-diagonalization method, we calculate a variety of physical quantities, including the ground-state energy, the fidelity, the entanglement entropy and spin-spin correlation functions. Our studies show that in the quantum phase diagram, there is a 120∘ phase and two distinct stripe phases. The transitions from the two stripe phases to the 120∘ phase are of the first order. However, the transition between the two stripe phases is not of the first order, which is different from its classical counterpart. Additionally, we find no evidence for a quantum spin liquid in this model. Our results suggest that additional terms may also be important to model the material YbMgGaO4. These findings will stimulate further experimental and theoretical works in understanding the quantum spin-liquid ground state in YbMgGaO4.

General Nonlinear Ferroelectric Model v. Beta

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Wen; Robbins, Josh

2017-03-14

The purpose of this software is to function as a generalized ferroelectric material model. The material model is designed to work with existing finite element packages by providing updated information on material properties that are nonlinear and dependent on loading history. The two major nonlinear phenomena this model captures are domain-switching and phase transformation. The software itself does not contain potentially sensitive material information and instead provides a framework for different physical phenomena observed within ferroelectric materials. The model is calibrated to a specific ferroelectric material through input parameters provided by the user.

Dual-phase steel sheets under cyclic tension-compression to large strains: Experiments and crystal plasticity modeling

NASA Astrophysics Data System (ADS)

Zecevic, Milovan; Korkolis, Yannis P.; Kuwabara, Toshihiko; Knezevic, Marko

2016-11-01

In this work, we develop a physically-based crystal plasticity model for the prediction of cyclic tension-compression deformation of multi-phase materials, specifically dual-phase (DP) steels. The model is elasto-plastic in nature and integrates a hardening law based on statistically stored dislocation density, localized hardening due to geometrically necessary dislocations (GNDs), slip-system-level kinematic backstresses, and annihilation of dislocations. The model further features a two level homogenization scheme where the first level is the overall response of a two-phase polycrystalline aggregate and the second level is the homogenized response of the martensite polycrystalline regions. The model is applied to simulate a cyclic tension-compression-tension deformation behavior of DP590 steel sheets. From experiments, we observe that the material exhibits a typical decreasing hardening rate during forward loading, followed by a linear and then a non-linear unloading upon the load reversal, the Bauschinger effect, and changes in hardening rate during strain reversals. To predict these effects, we identify the model parameters using a portion of the measured data and validate and verify them using the remaining data. The developed model is capable of predicting all the particular features of the cyclic deformation of DP590 steel, with great accuracy. From the predictions, we infer and discuss the effects of GNDs, the backstresses, dislocation annihilation, and the two-level homogenization scheme on capturing the cyclic deformation behavior of the material.

Constitutive equations for an electroactive polymer

NASA Astrophysics Data System (ADS)

Tixier, Mireille; Pouget, Joël

2016-07-01

Ionic electroactive polymers can be used as sensors or actuators. For this purpose, a thin film of polyelectrolyte is saturated with a solvent and sandwiched between two platinum electrodes. The solvent causes a complete dissociation of the polymer and the release of small cations. The application of an electric field across the thickness results in the bending of the strip and vice versa. The material is modeled by a two-phase continuous medium. The solid phase, constituted by the polymer backbone inlaid with anions, is depicted as a deformable porous media. The liquid phase is composed of the free cations and the solvent (usually water). We used a coarse grain model. The conservation laws of this system have been established in a previous work. The entropy balance law and the thermodynamic relations are first written for each phase and then for the complete material using a statistical average technique and the material derivative concept. One deduces the entropy production. Identifying generalized forces and fluxes provides the constitutive equations of the whole system: the stress-strain relations which satisfy a Kelvin-Voigt model, generalized Fourier's and Darcy's laws and the Nernst-Planck equation.

Transient analysis of a thermal storage unit involving a phase change material

NASA Technical Reports Server (NTRS)

Griggs, E. I.; Pitts, D. R.; Humphries, W. R.

1974-01-01

The transient response of a single cell of a typical phase change material type thermal capacitor has been modeled using numerical conductive heat transfer techniques. The cell consists of a base plate, an insulated top, and two vertical walls (fins) forming a two-dimensional cavity filled with a phase change material. Both explicit and implicit numerical formulations are outlined. A mixed explicit-implicit scheme which treats the fin implicity while treating the phase change material explicitly is discussed. A band algorithmic scheme is used to reduce computer storage requirements for the implicit approach while retaining a relatively fine grid. All formulations are presented in dimensionless form thereby enabling application to geometrically similar problems. Typical parametric results are graphically presented for the case of melting with constant heat input to the base of the cell.

Modeling of nanostructured porous thermoelastic composites with surface effects

NASA Astrophysics Data System (ADS)

Nasedkin, A. V.; Nasedkina, A. A.; Kornievsky, A. S.

2017-01-01

The paper presents an integrated approach for determination of effective properties of anisotropic porous thermoelastic materials with a nanoscale stochastic porosity structure. This approach includes the effective moduli method for composite me-chanics, the simulation of representative volumes and the finite element method. In order to take into account nanoscale sizes of pores, the Gurtin-Murdoch model of surface stresses and the highly conducting interface model are used at the borders between material and pores. The general methodology for determination of effective properties of porous composites is demonstrated for a two-phase composite with special conditions for stresses and heat flux discontinuities at the phase interfaces. The mathematical statements of boundary value problems and the resulting formulas to determine the complete set of effective constants of the two-phase composites with arbitrary anisotropy and with surface properties are described; the generalized statements are formulated and the finite element approximations are given. It is shown that the homogenization procedures for porous composites with surface effects can be considered as special cases of the corresponding procedures for the two-phase composites with interphase stresses and heat fluxes if the moduli of nanoinclusions are negligibly small. These approaches have been implemented in the finite element package ANSYS for a model of porous material with cubic crystal system for various values of surface moduli, porosity and number of pores. It has been noted that the magnitude of the area of the interphase boundaries has influence on the effective moduli of the porous materials with nanosized structure.

A study for development of aerothermodynamic test model materials and fabrication technique

NASA Technical Reports Server (NTRS)

Dean, W. G.; Connor, L. E.

1972-01-01

A literature survey, materials reformulation and tailoring, fabrication problems, and materials selection and evaluation for fabricating models to be used with the phase-change technique for obtaining quantitative aerodynamic heat transfer data are presented. The study resulted in the selection of two best materials, stycast 2762 FT, and an alumina ceramic. Characteristics of these materials and detailed fabrication methods are presented.

Disorder-induced stiffness degradation of highly disordered porous materials

NASA Astrophysics Data System (ADS)

Laubie, Hadrien; Monfared, Siavash; Radjaï, Farhang; Pellenq, Roland; Ulm, Franz-Josef

2017-09-01

The effective mechanical behavior of multiphase solid materials is generally modeled by means of homogenization techniques that account for phase volume fractions and elastic moduli without considering the spatial distribution of the different phases. By means of extensive numerical simulations of randomly generated porous materials using the lattice element method, the role of local textural properties on the effective elastic properties of disordered porous materials is investigated and compared with different continuum micromechanics-based models. It is found that the pronounced disorder-induced stiffness degradation originates from stress concentrations around pore clusters in highly disordered porous materials. We identify a single disorder parameter, φsa, which combines a measure of the spatial disorder of pores (the clustering index, sa) with the pore volume fraction (the porosity, φ) to scale the disorder-induced stiffness degradation. Thus, we conclude that the classical continuum micromechanics models with one spherical pore phase, due to their underlying homogeneity assumption fall short of addressing the clustering effect, unless additional texture information is introduced, e.g. in form of the shift of the percolation threshold with disorder, or other functional relations between volume fractions and spatial disorder; as illustrated herein for a differential scheme model representative of a two-phase (solid-pore) composite model material.

The impact of mathematical models of teaching materials on square and rectangle concepts to improve students' mathematical connection ability and mathematical disposition in middle school

NASA Astrophysics Data System (ADS)

Afrizal, Irfan Mufti; Dachlan, Jarnawi Afghani

2017-05-01

The aim of this study was to determine design of mathematical models of teaching materials to improve students' mathematical connection ability and mathematical disposition in middle school through experimental studies. The design in this study was quasi-experimental with non-equivalent control group type. This study consisted of two phases, the first phase was identify students' learning obstacle on square and rectangle concepts to obtain the appropriate design of teaching materials, beside that there were internalization of the values or characters expected to appear on students through the teaching materials. Second phase was experiments on the effectiveness and efficiency of mathematical models of teaching materials to improve students' mathematical connection ability and mathematical disposition. The result of this study are 1) Students' learning obstacle that have identified was categorized as an epistemological obstacle. 2) The improvement of students' mathematical connection ability and mathematical disposition who used mathematical teaching materials is better than the students who used conventional learning.

Thermal modeling with solid/liquid phase change of the thermal energy storage experiment

NASA Technical Reports Server (NTRS)

Skarda, J. Raymond Lee

1991-01-01

A thermal model which simulates combined conduction and phase change characteristics of thermal energy storage (TES) materials is presented. Both the model and results are presented for the purpose of benchmarking the conduction and phase change capabilities of recently developed and unvalidated microgravity TES computer programs. Specifically, operation of TES-1 is simulated. A two-dimensional SINDA85 model of the TES experiment in cylindrical coordinates was constructed. The phase change model accounts for latent heat stored in, or released from, a node undergoing melting and freezing.

Two-Phase Solid/Fluid Simulation of Dense Granular Flows With Dilatancy Effects

NASA Astrophysics Data System (ADS)

Mangeney, A.; Bouchut, F.; Fernández-Nieto, E. D.; Kone, E. H.; Narbona-Reina, G.

2016-12-01

Describing grain/fluid interaction in debris flows models is still an open and challenging issue with key impact on hazard assessment [1]. We present here a two-phase two-thin-layer model for fluidized debris flows that takes into account dilatancy effects. It describes the velocity of both the solid and the fluid phases, the compression/ dilatation of the granular media and its interaction with the pore fluid pressure [2]. The model is derived from a 3D two-phase model proposed by Jackson [3] and the mixture equations are closed by a weak compressibility relation. This relation implies that the occurrence of dilation or contraction of the granular material in the model depends on whether the solid volume fraction is respectively higher or lower than a critical value. When dilation occurs, the fluid is sucked into the granular material, the pore pressure decreases and the friction force on the granular phase increases. On the contrary, in the case of contraction, the fluid is expelled from the mixture, the pore pressure increases and the friction force diminishes. To account for this transfer of fluid into and out of the mixture, a two-layer model is proposed with a fluid or a solid layer on top of the two-phase mixture layer. Mass and momentum conservation are satisfied for the two phases, and mass and momentum are transferred between the two layers. A thin-layer approximation is used to derive average equations. Special attention is paid to the drag friction terms that are responsible for the transfer of momentum between the two phases and for the appearance of an excess pore pressure with respect to the hydrostatic pressure. By comparing quantitatively the results of simulation and laboratory experiments on submerged granular flows, we show that our model contains the basic ingredients making it possible to reproduce the interaction between the granular and fluid phases through the change in pore fluid pressure. In particular, we analyse the different time scales in the model and their role in granular/fluid flow dynamics. References[1] R. Delannay, A. Valance, A. Mangeney, O. Roche, P. Richard, J. Phys. D: Appl. Phys., in press (2016). [2] F. Bouchut, E. D. Fernández-Nieto, A. Mangeney, G. Narbona-Reina, J. Fluid Mech., 801, 166-221 (2016). [3] R. Jackson, Cambridges Monographs on Mechanics (2000).

A microstructurally based model of solder joints under conditions of thermomechanical fatigue

NASA Astrophysics Data System (ADS)

Frear, D. R.; Burchett, S. N.; Rashid, M. M.

The thermomechanical fatigue failure of solder joints is increasingly becoming an important reliability issue. We present two computational methodologies that have been developed to predict the behavior of near eutectic Sn-Pb solder joints under fatigue conditions that are based on metallurgical tests as fundamental input for constitutive relations. The two-phase model mathematically predicts the heterogeneous coarsening behavior of near eutectic Sn-Pb solder. The finite element simulations from this model agree well with experimental thermomechanical fatigue tests. The simulations show that the presence of an initial heterogeneity in the solder microstructure could significantly degrade the fatigue lifetime. The single phase model is a computational technique that was developed to predict solder joint behavior using materials data for constitutive relation constants that could be determined through straightforward metallurgical experiments. A shear/torsion test sample was developed to impose strain in two different orientations. Materials constants were derived from these tests and the results showed an adequate fit to experimental results. The single-phase model could be very useful for conditions where microstructural evolution is not a dominant factor in fatigue.

A two-phase flow model for submarine granular flows: With an application to collapse of deeply-submerged granular columns

NASA Astrophysics Data System (ADS)

Lee, Cheng-Hsien; Huang, Zhenhua

2018-05-01

The collapse process of a submerged granular column is strongly affected by its initial packing. Previous models for particle response time, which is used to quantify the drag force between the solid and liquid phases in rheology-based two-phase flow models, have difficulty in simulating the collapse process of granular columns with different initial concentrations (initial packing conditions). This study introduces a new model for particle response time, which enables us to satisfactorily model the drag force between the two phases for a wide range of volume concentration. The present model can give satisfactory results for both loose and dense packing conditions. The numerical results have shown that (i) the initial packing affects the occurrence of contractancy/diltancy behavior during the collapse process, (ii) the general buoyancy and drag force are strongly affected by the initial packing through contractancy and diltancy, and (iii) the general buoyancy and drag force can destabilize the granular material in loose packing condition but stabilize the granular material in dense packing condition. The results have shown that the collapse process of a densely-packed granular column is more sensitive to particle response time than that of a loosely-packed granular column.

Two-dimensional lithium diffusion behavior and probable hybrid phase transformation kinetics in olivine lithium iron phosphate

DOE PAGES

Hong, Liang; Li, Linsen; Chen-Wiegart, Yuchen-Karen; ...

2017-10-30

Olivine lithium iron phosphate is a technologically important electrode material for lithium-ion batteries and a model system for studying electrochemically driven phase transformations. Despite extensive studies, many aspects of the phase transformation and lithium transport in this material are still not well understood. Here we combine operando hard X-ray spectroscopic imaging and phase-field modeling to elucidate the delithiation dynamics of single-crystal lithium iron phosphate microrods with long-axis along the [010] direction. Lithium diffusivity is found to be two-dimensional in microsized particles containing ~3%lithium-iron anti-site defects. Our study provides direct evidence for the previously predicted surface reaction-limited phase-boundary migration mechanism andmore » the potential operation of a hybrid mode of phase growth, in which phase-boundary movement is controlled by surface reaction or lithium diffusion in different crystallographic directions. These findings uncover the rich phase-transformation behaviors in lithium iron phosphate and intercalation com-pounds in general and can help guide the design of better electrodes.« less

Two-dimensional lithium diffusion behavior and probable hybrid phase transformation kinetics in olivine lithium iron phosphate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Liang; Li, Linsen; Chen-Wiegart, Yuchen-Karen

Olivine lithium iron phosphate is a technologically important electrode material for lithium-ion batteries and a model system for studying electrochemically driven phase transformations. Despite extensive studies, many aspects of the phase transformation and lithium transport in this material are still not well understood. Here we combine operando hard X-ray spectroscopic imaging and phase-field modeling to elucidate the delithiation dynamics of single-crystal lithium iron phosphate microrods with long-axis along the [010] direction. Lithium diffusivity is found to be two-dimensional in microsized particles containing ~3%lithium-iron anti-site defects. Our study provides direct evidence for the previously predicted surface reaction-limited phase-boundary migration mechanism andmore » the potential operation of a hybrid mode of phase growth, in which phase-boundary movement is controlled by surface reaction or lithium diffusion in different crystallographic directions. These findings uncover the rich phase-transformation behaviors in lithium iron phosphate and intercalation com-pounds in general and can help guide the design of better electrodes.« less

Two-dimensional lithium diffusion behavior and probable hybrid phase transformation kinetics in olivine lithium iron phosphate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Liang; Chen-Wiegart, Yu-Chen K.

2017-10-30

Olivine lithium iron phosphate is a technologically important electrode material for lithium-ion batteries and a model system for studying electrochemically driven phase transformations. Despite extensive studies, many aspects of the phase transformation and lithium transport in this material are still not well understood. Here we combine operando hard X-ray spectroscopic imaging and phase-field modeling to elucidate the delithiation dynamics of single-crystal lithium iron phosphate microrods with long-axis along the [010] direction. Lithium diffusivity is found to be two-dimensional in microsized particles containing ~3%lithium-iron anti-site defects. Our study provides direct evidence for the previously predicted surface reaction-limited phase-boundary migration mechanism andmore » the potential operation of a hybrid mode of phase growth, in which phase-boundary movement is controlled by surface reaction or lithium diffusion in different crystallographic directions. These findings uncover the rich phase-transformation behaviors in lithium iron phosphate and intercalation com-pounds in general and can help guide the design of better electrodes.« less

Two-Phase Solid/Fluid Simulation of Dense Granular Flows With Dilatancy Effects

NASA Astrophysics Data System (ADS)

Mangeney, Anne; Bouchut, Francois; Fernandez-Nieto, Enrique; Narbona-Reina, Gladys; Kone, El Hadj

2017-04-01

Describing grain/fluid interaction in debris flows models is still an open and challenging issue with key impact on hazard assessment [1]. We present here a two-phase two-thin-layer model for fluidized debris flows that takes into account dilatancy effects. It describes the velocity of both the solid and the fluid phases, the compression/ dilatation of the granular media and its interaction with the pore fluid pressure [2]. The model is derived from a 3D two-phase model proposed by Jackson [3] and the mixture equations are closed by a weak compressibility relation. This relation implies that the occurrence of dilation or contraction of the granular material in the model depends on whether the solid volume fraction is respectively higher or lower than a critical value. When dilation occurs, the fluid is sucked into the granular material, the pore pressure decreases and the friction force on the granular phase increases. On the contrary, in the case of contraction, the fluid is expelled from the mixture, the pore pressure increases and the friction force diminishes. To account for this transfer of fluid into and out of the mixture, a two-layer model is proposed with a fluid or a solid layer on top of the two-phase mixture layer. Mass and momentum conservation are satisfied for the two phases, and mass and momentum are transferred between the two layers. A thin-layer approximation is used to derive average equations. Special attention is paid to the drag friction terms that are responsible for the transfer of momentum between the two phases and for the appearance of an excess pore pressure with respect to the hydrostatic pressure. Interestingly, when removing the role of water, our model reduces to a dry granular flow model including dilatancy. We first compare experimental and numerical results of dilatant dry granular flows. Then, by quantitatively comparing the results of simulation and laboratory experiments on submerged granular flows, we show that our model contains the basic ingredients making it possible to reproduce the interaction between the granular and fluid phases through the change in pore fluid pressure. In particular, we analyse the different time scales in the model and their role in granular/fluid flow dynamics. References [1] R. Delannay, A. Valance, A. Mangeney, O. Roche, P. Richard, J. Phys. D: Appl. Phys., in press (2016). [2] F. Bouchut, E. D. Fernández-Nieto, A. Mangeney, G. Narbona-Reina, J. Fluid Mech., 801, 166-221 (2016). [3] R. Jackson, Cambridges Monographs on Mechanics (2000).

The diagram of phase-field crystal structures: an influence of model parameters in a two-mode approximation

NASA Astrophysics Data System (ADS)

Ankudinov, V.; Galenko, P. K.

2017-04-01

Effect of phase-field crystal model (PFC-model) parameters on the structure diagram is analyzed. The PFC-model is taken in a two-mode approximation and the construction of structure diagram follows from the free energy minimization and Maxwell thermodynamic rule. The diagram of structure’s coexistence for three dimensional crystal structures [Body-Centered-Cubic (BCC), Face-Centered-Cubic (FCC) and homogeneous structures] are constructed. An influence of the model parameters, including the stability parameters, are discussed. A question about the structure diagram construction using the two-mode PFC-model with the application to real materials is established.

A 4-D dataset for validation of crystal growth in a complex three-phase material, ice cream

NASA Astrophysics Data System (ADS)

Rockett, P.; Karagadde, S.; Guo, E.; Bent, J.; Hazekamp, J.; Kingsley, M.; Vila-Comamala, J.; Lee, P. D.

2015-06-01

Four dimensional (4D, or 3D plus time) X-ray tomographic imaging of phase changes in materials is quickly becoming an accepted tool for quantifying the development of microstructures to both inform and validate models. However, most of the systems studied have been relatively simple binary compositions with only two phases. In this study we present a quantitative dataset of the phase evolution in a complex three-phase material, ice cream. The microstructure of ice cream is an important parameter in terms of sensorial perception, and therefore quantification and modelling of the evolution of the microstructure with time and temperature is key to understanding its fabrication and storage. The microstructure consists of three phases, air cells, ice crystals, and unfrozen matrix. We perform in situ synchrotron X-ray imaging of ice cream samples using in-line phase contrast tomography, housed within a purpose built cold-stage (-40 to +20oC) with finely controlled variation in specimen temperature. The size and distribution of ice crystals and air cells during programmed temperature cycling are determined using 3D quantification. The microstructural evolution of three-phase materials has many other important applications ranging from biological to structural and functional material, hence this dataset can act as a validation case for numerical investigations on faceted and non-faceted crystal growth in a range of materials.

A Model for In-service Teacher Learning in the Context of an Innovation

NASA Astrophysics Data System (ADS)

Coenders, Fer; Terlouw, Cees

2015-08-01

When curricula change, teachers have to bring their knowledge and beliefs up to date. Two aspects can be distinguished: what do teachers learn and how is it learned. Two groups of teachers were involved during the preparation of a new chemistry curriculum. One group developed student learning material and subsequently enacted this in class. Another group only class-enacted this. Based on teacher learning, a model to understand teacher growth is presented. As the combination of a development phase with a class enactment phase proved instrumental, an existing model, the interconnected model of teacher professional growth, was extended. The consequence is that for teacher learning for a renewal a (re)development phase followed by a class enactment phase is essential.

Small strain multiphase-field model accounting for configurational forces and mechanical jump conditions

NASA Astrophysics Data System (ADS)

Schneider, Daniel; Schoof, Ephraim; Tschukin, Oleg; Reiter, Andreas; Herrmann, Christoph; Schwab, Felix; Selzer, Michael; Nestler, Britta

2018-03-01

Computational models based on the phase-field method have become an essential tool in material science and physics in order to investigate materials with complex microstructures. The models typically operate on a mesoscopic length scale resolving structural changes of the material and provide valuable information about the evolution of microstructures and mechanical property relations. For many interesting and important phenomena, such as martensitic phase transformation, mechanical driving forces play an important role in the evolution of microstructures. In order to investigate such physical processes, an accurate calculation of the stresses and the strain energy in the transition region is indispensable. We recall a multiphase-field elasticity model based on the force balance and the Hadamard jump condition at the interface. We show the quantitative characteristics of the model by comparing the stresses, strains and configurational forces with theoretical predictions in two-phase cases and with results from sharp interface calculations in a multiphase case. As an application, we choose the martensitic phase transformation process in multigrain systems and demonstrate the influence of the local homogenization scheme within the transition regions on the resulting microstructures.

Universalities of thermodynamic signatures in topological phases

PubMed Central

Kempkes, S. N.; Quelle, A.; Smith, C. Morais

2016-01-01

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter. PMID:27929041

Universalities of thermodynamic signatures in topological phases.

PubMed

Kempkes, S N; Quelle, A; Smith, C Morais

2016-12-08

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter.

Ultrawide low frequency band gap of phononic crystal in nacreous composite material

NASA Astrophysics Data System (ADS)

Yin, J.; Huang, J.; Zhang, S.; Zhang, H. W.; Chen, B. S.

2014-06-01

The band structure of a nacreous composite material is studied by two proposed models, where an ultrawide low frequency band gap is observed. The first model (tension-shear chain model) with two phases including brick and mortar is investigated to describe the wave propagation in the nacreous composite material, and the dispersion relation is calculated by transfer matrix method and Bloch theorem. The results show that the frequency ranges of the pass bands are quite narrow, because a special tension-shear chain motion in the nacreous composite material is formed by some very slow modes. Furthermore, the second model (two-dimensional finite element model) is presented to investigate its band gap by a multi-level substructure scheme. Our findings will be of great value to the design and synthesis of vibration isolation materials in a wide and low frequency range. Finally, the transmission characteristics are calculated to verify the results.

Universality in the Self Organized Critical behavior of a cellular model of superconducting vortex dynamics

NASA Astrophysics Data System (ADS)

Sun, Yudong; Vadakkan, Tegy; Bassler, Kevin

2007-03-01

We study the universality and robustness of variants of the simple model of superconducting vortex dynamics first introduced by Bassler and Paczuski in Phys. Rev. Lett. 81, 3761 (1998). The model is a coarse-grained model that captures the essential features of the plastic vortex motion. It accounts for the repulsive interaction between vortices, the pining of vortices at quenched disordered locations in the material, and the over-damped dynamics of the vortices that leads to tearing of the flux line lattice. We report the results of extensive simulations of the critical ``Bean state" dynamics of the model. We find a phase diagram containing four distinct phases of dynamical behavior, including two phases with distinct Self Organized Critical (SOC) behavior. Exponents describing the avalanche scaling behavior in the two SOC phases are determined using finite-size scaling. The exponents are found to be robust within each phase and for different variants of the model. The difference of the scaling behavior in the two phases is also observed in the morphology of the avalanches.

Hybrid-dimensional modelling of two-phase flow through fractured porous media with enhanced matrix fracture transmission conditions

NASA Astrophysics Data System (ADS)

Brenner, Konstantin; Hennicker, Julian; Masson, Roland; Samier, Pierre

2018-03-01

In this work, we extend, to two-phase flow, the single-phase Darcy flow model proposed in [26], [12] in which the (d - 1)-dimensional flow in the fractures is coupled with the d-dimensional flow in the matrix. Three types of so called hybrid-dimensional two-phase Darcy flow models are proposed. They all account for fractures acting either as drains or as barriers, since they allow pressure jumps at the matrix-fracture interfaces. The models also permit to treat gravity dominated flow as well as discontinuous capillary pressure at the material interfaces. The three models differ by their transmission conditions at matrix fracture interfaces: while the first model accounts for the nonlinear two-phase Darcy flux conservations, the second and third ones are based on the linear single phase Darcy flux conservations combined with different approximations of the mobilities. We adapt the Vertex Approximate Gradient (VAG) scheme to this problem, in order to account for anisotropy and heterogeneity aspects as well as for applicability on general meshes. Several test cases are presented to compare our hybrid-dimensional models to the generic equi-dimensional model, in which fractures have the same dimension as the matrix, leading to deep insight about the quality of the proposed reduced models.

A hybrid formulation for the numerical simulation of condensed phase explosives

NASA Astrophysics Data System (ADS)

Michael, L.; Nikiforakis, N.

2016-07-01

In this article we present a new formulation and an associated numerical algorithm, for the simulation of combustion and transition to detonation of condensed-phase commercial- and military-grade explosives, which are confined by (or in general interacting with one or more) compliant inert materials. Examples include confined rate-stick problems and interaction of shock waves with gas cavities or solid particles in explosives. This formulation is based on an augmented Euler approach to account for the mixture of the explosive and its products, and a multi-phase diffuse interface approach to solve for the immiscible interaction between the mixture and the inert materials, so it is in essence a hybrid (augmented Euler and multi-phase) model. As such, it has many of the desirable features of the two approaches and, critically for our applications of interest, it provides the accurate recovery of temperature fields across all components. Moreover, it conveys a lot more physical information than augmented Euler, without the complexity of full multi-phase Baer-Nunziato-type models or the lack of robustness of augmented Euler models in the presence of more than two components. The model can sustain large density differences across material interfaces without the presence of spurious oscillations in velocity and pressure, and it can accommodate realistic equations of state and arbitrary (pressure- or temperature-based) reaction-rate laws. Under certain conditions, we show that the formulation reduces to well-known augmented Euler or multi-phase models, which have been extensively validated and used in practice. The full hybrid model and its reduced forms are validated against problems with exact (or independently-verified numerical) solutions and evaluated for robustness for rate-stick and shock-induced cavity collapse case-studies.

Equilibrium, metastability, and hysteresis in a model spin-crossover material with nearest-neighbor antiferromagnetic-like and long-range ferromagnetic-like interactions

NASA Astrophysics Data System (ADS)

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji; Omand, Conor; Nishino, Masamichi

2016-02-01

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean-field method for a simplified model of a spin-crossover material with a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S =1 /2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley (equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shaped regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. We believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.

Particles at fluid-fluid interfaces: A new Navier-Stokes-Cahn-Hilliard surface- phase-field-crystal model.

PubMed

Aland, Sebastian; Lowengrub, John; Voigt, Axel

2012-10-01

Colloid particles that are partially wetted by two immiscible fluids can become confined to fluid-fluid interfaces. At sufficiently high volume fractions, the colloids may jam and the interface may crystallize. The fluids together with the interfacial colloids form an emulsion with interesting material properties and offer an important route to new soft materials. A promising approach to simulate these emulsions was presented in Aland et al. [Phys. Fluids 23, 062103 (2011)], where a Navier-Stokes-Cahn-Hilliard model for the macroscopic two-phase fluid system was combined with a surface phase-field-crystal model for the microscopic colloidal particles along the interface. Unfortunately this model leads to spurious velocities which require very fine spatial and temporal resolutions to accurately and stably simulate. In this paper we develop an improved Navier-Stokes-Cahn-Hilliard-surface phase-field-crystal model based on the principles of mass conservation and thermodynamic consistency. To validate our approach, we derive a sharp interface model and show agreement with the improved diffuse interface model. Using simple flow configurations, we show that the new model has much better properties and does not lead to spurious velocities. Finally, we demonstrate the solid-like behavior of the crystallized interface by simulating the fall of a solid ball through a colloid-laden multiphase fluid.

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

NASA Astrophysics Data System (ADS)

Schmitt, Regina; Kuhn, Charlotte; Müller, Ralf

2017-07-01

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

A microstructurally based model of solder joints under conditions of thermomechanical fatigue

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frear, D.R.; Burchett, S.N.; Rashid, M.M.

The thermomechanical fatigue failure of solder joints in increasingly becoming an important reliability issue. In this paper we present two computational methodologies that have been developed to predict the behavior of near eutectic Sn-Pb solder joints under fatigue conditions that are based on metallurgical tests as fundamental input for constitutive relations. The two-phase model mathematically predicts the heterogeneous coarsening behavior of near eutectic Sn-Pb solder. The finite element simulations from this model agree well with experimental thermomechanical fatigue tests. The simulations show that the presence of an initial heterogeneity in the solder microstructure could significantly degrade the fatigue lifetime. Themore » single phase model is a computational technique that was developed to predict solder joint behavior using materials data for constitutive relation constants that could be determined through straightforward metallurgical experiments. A shear/torsion test sample was developed to impose strain in two different orientations. Materials constants were derived from these tests and the results showed an adequate fit to experimental results. The single-phase model could be very useful for conditions where microstructural evolution is not a dominant factor in fatigue.« less

Study of microwave drying of wet materials based on one-dimensional two-phase model

NASA Astrophysics Data System (ADS)

Salomatov, Vl V.; Karelin, V. A.

2017-11-01

Currently, microwave is one of the most interesting ways to conduct drying of dielectric materials, in particular coal. In this paper, two processes were considered - heating and drying. The temperature field of the coal semi-mass in the heating mode is found analytically strictly with the use of integral transformations. The drying process is formulated as a nonlinear Stephen problem with a moving boundary of the liquid-vapor phase transformation. The temperature distribution, speed and drying time in this mode are determined approximately analytically. Parametric analysis of the influence of the material and boundary conditions on the dynamics of warming up and drying is revealed.

INFLUENCE OF MATERIAL MODELS ON PREDICTING THE FIRE BEHAVIOR OF STEEL COLUMNS.

PubMed

Choe, Lisa; Zhang, Chao; Luecke, William E; Gross, John L; Varma, Amit H

2017-01-01

Finite-element (FE) analysis was used to compare the high-temperature responses of steel columns with two different stress-strain models: the Eurocode 3 model and the model proposed by National Institute of Standards and Technology (NIST). The comparisons were made in three different phases. The first phase compared the critical buckling temperatures predicted using forty seven column data from five different laboratories. The slenderness ratios varied from 34 to 137, and the applied axial load was 20-60 % of the room-temperature capacity. The results showed that the NIST model predicted the buckling temperature as or more accurately than the Eurocode 3 model for four of the five data sets. In the second phase, thirty unique FE models were developed to analyze the W8×35 and W14×53 column specimens with the slenderness ratio about 70. The column specimens were tested under steady-heating conditions with a target temperature in the range of 300-600 °C. The models were developed by combining the material model, temperature distributions in the specimens, and numerical scheme for non-linear analyses. Overall, the models with the NIST material properties and the measured temperature variations showed the results comparable to the test data. The deviations in the results from two different numerical approaches (modified Newton Raphson vs. arc-length) were negligible. The Eurocode 3 model made conservative predictions on the behavior of the column specimens since its retained elastic moduli are smaller than those of the NIST model at elevated temperatures. In the third phase, the column curves calibrated using the NIST model was compared with those prescribed in the ANSI/AISC-360 Appendix 4. The calibrated curve significantly deviated from the current design equation with increasing temperature, especially for the slenderness ratio from 50 to 100.

Effect of liquid droplets on turbulence in a round gaseous jet

NASA Technical Reports Server (NTRS)

Mostafa, A. A.; Elghobashi, S. E.

1986-01-01

The main objective of this investigation is to develop a two-equation turbulence model for dilute vaporizing sprays or in general for dispersed two-phase flows including the effects of phase changes. The model that accounts for the interaction between the two phases is based on rigorously derived equations for turbulence kinetic energy (K) and its dissipation rate epsilon of the carrier phase using the momentum equation of that phase. Closure is achieved by modeling the turbulent correlations, up to third order, in the equations of the mean motion, concentration of the vapor in the carrier phase, and the kinetic energy of turbulence and its dissipation rate for the carrier phase. The governing equations are presented in both the exact and the modeled formes. The governing equations are solved numerically using a finite-difference procedure to test the presented model for the flow of a turbulent axisymmetric gaseous jet laden with either evaporating liquid droplets or solid particles. The predictions include the distribution of the mean velocity, volume fractions of the different phases, concentration of the evaporated material in the carrier phase, turbulence intensity and shear stress of the carrier phase, droplet diameter distribution, and the jet spreading rate. The predictions are in good agreement with the experimental data.

Influence of lithium vacancies on the polaronic transport in olivine phosphate structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murugavel, Sevi, E-mail: murug@physics.du.ac.in; Sharma, Monika; Shahid, Raza

2016-01-28

Intercalation and deintercalation of lithium ions in cathode materials are of principal to the operation of current rechargeable lithium ion batteries. The performance of lithium ion batteries highly relies on the active cathode material which includes cell potential, power/energy density, capacity, etc. An important issue in this class of material is to resolve the factors governing the electron and ion transport in olivine phosphate structure. In this class of material, there is still an open debate on the mechanism of charge transport including both polarons and lithium ions. On the one hand, this is due to the large disparity betweenmore » the experimental results and the theoretical model predictions. On the other hand, this is also due to the lack of precise experimental measurement without any parasitic phases in a given cathode material. Here, we present the polaronic conduction in lithiated triphylite LiFePO{sub 4} (LFP) and delithiated heterosite FePO{sub 4} (FP) by means of broadband ac impedance spectroscopy over wide range temperatures and frequency. It is found that the LFP phase possess two orders of higher polaronic conductivity than FP phase despite having similar mobility of polarons in both phases. We show that the differences in the polaronic conductivity of two phases are due to the significant differences in concentration of polarons. It is found that the formation energy of polarons in individual phases is mainly determined by the corresponding defect state associated with it. The temperature dependent dc conductivity has been analyzed within the framework of Mott model of polaronic conduction and explored the origin of polaronic conduction mechanism in this class of material.« less

Phase Separation of Superconducting Phases in the Penson-Kolb-Hubbard Model

NASA Astrophysics Data System (ADS)

Jerzy Kapcia, Konrad; Czart, Wojciech Robert; Ptok, Andrzej

2016-04-01

In this paper, we determine the phase diagrams (for T = 0 as well as T > 0) of the Penson-Kolb-Hubbard model for two dimensional square lattice within Hartree-Fock mean-field theory focusing on an investigation of superconducting phases and on a possibility of the occurrence of the phase separation. We obtain that the phase separation, which is a state of coexistence of two different superconducting phases (with s- and η-wave symmetries), occurs in definite ranges of the electron concentration. In addition, increasing temperature can change the symmetry of the superconducting order parameter (from η-wave into s-wave). The system considered exhibits also an interesting multicritical behaviour including bicritical points. The relevance of the results to experiments for real materials is also discussed.

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.

Analysis on ultrashort-pulse laser ablation for nanoscale film of ceramics

NASA Astrophysics Data System (ADS)

Ho, C. Y.; Tsai, Y. H.; Chiou, Y. J.

2017-06-01

This paper uses the dual-phase-lag model to study the ablation characteristics of femtosecond laser processing for nanometer-sized ceramic films. In ultrafast process and ultrasmall size where the two lags occur, a dual-phase-lag can be applied to analyse the ablation characteristics of femtosecond laser processing for materials. In this work, the ablation rates of nanometer-sized lead zirconate titanate (PZT) ceramics are investigated using a dual-phase-lag and the model is solved by Laplace transform method. The results obtained from this work are validated by the available experimental data. The effects of material thermal properties on the ablation characteristics of femtosecond laser processing for ceramics are also discussed.

Two-dimensional topological photonic systems

NASA Astrophysics Data System (ADS)

Sun, Xiao-Chen; He, Cheng; Liu, Xiao-Ping; Lu, Ming-Hui; Zhu, Shi-Ning; Chen, Yan-Feng

2017-09-01

The topological phase of matter, originally proposed and first demonstrated in fermionic electronic systems, has drawn considerable research attention in the past decades due to its robust transport of edge states and its potential with respect to future quantum information, communication, and computation. Recently, searching for such a unique material phase in bosonic systems has become a hot research topic worldwide. So far, many bosonic topological models and methods for realizing them have been discovered in photonic systems, acoustic systems, mechanical systems, etc. These discoveries have certainly yielded vast opportunities in designing material phases and related properties in the topological domain. In this review, we first focus on some of the representative photonic topological models and employ the underlying Dirac model to analyze the edge states and geometric phase. On the basis of these models, three common types of two-dimensional topological photonic systems are discussed: 1) photonic quantum Hall effect with broken time-reversal symmetry; 2) photonic topological insulator and the associated pseudo-time-reversal symmetry-protected mechanism; 3) time/space periodically modulated photonic Floquet topological insulator. Finally, we provide a summary and extension of this emerging field, including a brief introduction to the Weyl point in three-dimensional systems.

Numerical analysis of phase change materials for thermal control of power battery of high power dissipations

NASA Astrophysics Data System (ADS)

Xia, X.; Zhang, H. Y.; Deng, Y. C.

2016-08-01

Solid-fluid phase change materials have been of increasing interest in various applications due to their high latent heat with minimum volume change. In this work, numerical analysis of phase change materials is carried out for the purpose of thermal control of the cylindrical power battery cells for applications in electric vehicles. Uniform heat density is applied at the battery cell, which is surrounded by phase change material (PCM) of paraffin wax type and contained in a metal housing. A two-dimensional geometry model is considered due to the model symmetry. The effects of power densities, heat transfer coefficients and onset melting temperatures are examined for the battery temperature evolution. Temperature plateaus can be observed from the present numerical analysis for the pure PCM cases, with the temperature level depending on the power densities, heat transfer coefficients, and melting temperatures. In addition, the copper foam of high thermal conductivity is inserted into the copper foam to enhance the heat transfer. In the modeling, the local thermal non-equilibrium between the metal foam and the PCM is taken into account and the temperatures for the metal foam and PCM are obtained respectively.

Development of Problem-Based Learning Oriented Teaching Learning Materials to Facilitate Students’ Mastery of Concept and Critical Thinking Skill

NASA Astrophysics Data System (ADS)

Reza, M.; Ibrahim, M.; Rahayu, Y. S.

2018-01-01

This research aims to develop problem-based learning oriented teaching materials to improve students’ mastery of concept and critical thinking skill. Its procedure was divided into two phases; developmental phase and experimental phase. This developmental research used Four-D Model. However, within this research, the process of development would not involve the last stages, which is disseminate. The teaching learning materials which were developed consist of lesson plan, student handbook, student worksheet, achievement test and critical thinking skill test. The experimental phase employs a research design called one group pretest-posttest design. Results show that the validity of the teaching materials which were developed was good and revealed the enhancement of students’ activities with positive response to the teaching learning process. Furthermore, the learning materials improve the students’ mastery of concept and critical thinking skill.

Master-equation approach to the study of phase-change processes in data storage media

NASA Astrophysics Data System (ADS)

Blyuss, K. B.; Ashwin, P.; Bassom, A. P.; Wright, C. D.

2005-07-01

We study the dynamics of crystallization in phase-change materials using a master-equation approach in which the state of the crystallizing material is described by a cluster size distribution function. A model is developed using the thermodynamics of the processes involved and representing the clusters of size two and greater as a continuum but clusters of size one (monomers) as a separate equation. We present some partial analytical results for the isothermal case and for large cluster sizes, but principally we use numerical simulations to investigate the model. We obtain results that are in good agreement with experimental data and the model appears to be useful for the fast simulation of reading and writing processes in phase-change optical and electrical memories.

Constitutive Modeling of the Dynamic-Tensile-Extrusion Test of PTFE

NASA Astrophysics Data System (ADS)

Resnyansky, Anatoly; Brown, Eric; Trujillo, Carl; Gray, George

2015-06-01

Use of polymers in the defence, aerospace and industrial application at extreme conditions makes prediction of behaviour of these materials very important. Crucial to this is knowledge of the physical damage response in association with the phase transformations during the loading and the ability to predict this via multi-phase simulation taking the thermodynamical non-equilibrium and strain rate sensitivity into account. The current work analyses Dynamic-Tensile-Extrusion (DTE) experiments on polytetrafluoroethylene (PTFE). In particular, the phase transition during the loading with subsequent tension are analysed using a two-phase rate sensitive material model implemented in the CTH hydrocode and the calculations are compared with experimental high-speed photography. The damage patterns and their link with the change of loading modes are analysed numerically and are correlated to the test observations.

Theory, modeling, and simulation of structural and functional materials: Micromechanics, microstructures, and properties

NASA Astrophysics Data System (ADS)

Jin, Yongmei

In recent years, theoretical modeling and computational simulation of microstructure evolution and materials property has been attracting much attention. While significant advances have been made, two major challenges remain. One is the integration of multiple physical phenomena for simulation of complex materials behavior, the other is the bridging over multiple length and time scales in materials modeling and simulation. The research presented in this Thesis is focused mainly on tackling the first major challenge. In this Thesis, a unified Phase Field Microelasticity (PFM) approach is developed. This approach is an advanced version of the phase field method that takes into account the exact elasticity of arbitrarily anisotropic, elastically and structurally inhomogeneous systems. The proposed theory and models are applicable to infinite solids, elastic half-space, and finite bodies with arbitrary-shaped free surfaces, which may undergo various concomitant physical processes. The Phase Field Microelasticity approach is employed to formulate the theories and models of martensitic transformation, dislocation dynamics, and crack evolution in single crystal and polycrystalline solids. It is also used to study strain relaxation in heteroepitaxial thin films through misfit dislocation and surface roughening. Magnetic domain evolution in nanocrystalline thin films is also investigated. Numerous simulation studies are performed. Comparison with analytical predictions and experimental observations are presented. Agreement verities the theory and models as realistic simulation tools for computational materials science and engineering. The same Phase Field Microelasticity formalism of individual models of different physical phenomena makes it easy to integrate multiple physical processes into one unified simulation model, where multiple phenomena are treated as various relaxation modes that together act as one common cooperative phenomenon. The model does not impose a priori constraints on possible microstructure evolution paths. This gives the model predicting power, where material system itself "chooses" the optimal path for multiple processes. The advances made in this Thesis present a significant step forward to overcome the first challenge, mesoscale multi-physics modeling and simulation of materials. At the end of this Thesis, the way to tackle the second challenge, bridging over multiple length and time scales in materials modeling and simulation, is discussed based on connection between the mesoscale Phase Field Microelasticity modeling and microscopic atomistic calculation as well as macroscopic continuum theory.

Particles at fluid-fluid interfaces: A new Navier-Stokes-Cahn-Hilliard surface-phase-field-crystal model

PubMed Central

Aland, Sebastian; Lowengrub, John; Voigt, Axel

2013-01-01

Colloid particles that are partially wetted by two immiscible fluids can become confined to fluid-fluid interfaces. At sufficiently high volume fractions, the colloids may jam and the interface may crystallize. The fluids together with the interfacial colloids form an emulsion with interesting material properties and offer an important route to new soft materials. A promising approach to simulate these emulsions was presented in Aland et al. [Phys. Fluids 23, 062103 (2011)], where a Navier-Stokes-Cahn-Hilliard model for the macroscopic two-phase fluid system was combined with a surface phase-field-crystal model for the microscopic colloidal particles along the interface. Unfortunately this model leads to spurious velocities which require very fine spatial and temporal resolutions to accurately and stably simulate. In this paper we develop an improved Navier-Stokes-Cahn-Hilliard-surface phase-field-crystal model based on the principles of mass conservation and thermodynamic consistency. To validate our approach, we derive a sharp interface model and show agreement with the improved diffuse interface model. Using simple flow configurations, we show that the new model has much better properties and does not lead to spurious velocities. Finally, we demonstrate the solid-like behavior of the crystallized interface by simulating the fall of a solid ball through a colloid-laden multiphase fluid. PMID:23214691

A two-phase solid/fluid model for dense granular flows including dilatancy effects

NASA Astrophysics Data System (ADS)

Mangeney, Anne; Bouchut, Francois; Fernandez-Nieto, Enrique; Koné, El-Hadj; Narbona-Reina, Gladys

2016-04-01

Describing grain/fluid interaction in debris flows models is still an open and challenging issue with key impact on hazard assessment [{Iverson et al.}, 2010]. We present here a two-phase two-thin-layer model for fluidized debris flows that takes into account dilatancy effects. It describes the velocity of both the solid and the fluid phases, the compression/dilatation of the granular media and its interaction with the pore fluid pressure [{Bouchut et al.}, 2016]. The model is derived from a 3D two-phase model proposed by {Jackson} [2000] based on the 4 equations of mass and momentum conservation within the two phases. This system has 5 unknowns: the solid and fluid velocities, the solid and fluid pressures and the solid volume fraction. As a result, an additional equation inside the mixture is necessary to close the system. Surprisingly, this issue is inadequately accounted for in the models that have been developed on the basis of Jackson's work [{Bouchut et al.}, 2015]. In particular, {Pitman and Le} [2005] replaced this closure simply by imposing an extra boundary condition at the surface of the flow. When making a shallow expansion, this condition can be considered as a closure condition. However, the corresponding model cannot account for a dissipative energy balance. We propose here an approach to correctly deal with the thermodynamics of Jackson's model by closing the mixture equations by a weak compressibility relation following {Roux and Radjai} [1998]. This relation implies that the occurrence of dilation or contraction of the granular material in the model depends on whether the solid volume fraction is respectively higher or lower than a critical value. When dilation occurs, the fluid is sucked into the granular material, the pore pressure decreases and the friction force on the granular phase increases. On the contrary, in the case of contraction, the fluid is expelled from the mixture, the pore pressure increases and the friction force diminishes. To account for this transfer of fluid into and out of the mixture, a two-layer model is proposed with a fluid layer on top of the two-phase mixture layer. Mass and momentum conservation are satisfied for the two phases, and mass and momentum are transferred between the two layers. A thin-layer approximation is used to derive average equations. Special attention is paid to the drag friction terms that are responsible for the transfer of momentum between the two phases and for the appearance of an excess pore pressure with respect to the hydrostatic pressure. We present several numerical tests of two-phase granular flows over sloping topography that are compared to the results of the model proposed by {Pitman and Le} [2005]. In particular, we quantify the role of the fluid and compression/dilatation processes on granular flow velocity field and runout distance. F. Bouchut, E.D. Fernandez-Nieto, A. Mangeney, G. Narbona-Reina, A two-phase shallow debris flow model with energy balance, {ESAIM: Math. Modelling Num. Anal.}, 49, 101-140 (2015). F. Bouchut, E. D. Fernandez-Nieto, A. Mangeney, G. Narbona-Reina, A two-phase two-layer model for fluidized granular flows with dilatancy effects, {J. Fluid Mech.}, submitted (2016). R.M. Iverson, M. Logan, R.G. LaHusen, M. Berti, The perfect debris flow? Aggregated results from 28 large-scale experiments, {J. Geophys. Res.}, 115, F03005 (2010). R. Jackson, The Dynamics of Fluidized Particles, {Cambridges Monographs on Mechanics} (2000). E.B. Pitman, L. Le, A two-fluid model for avalanche and debris flows, {Phil.Trans. R. Soc. A}, 363, 1573-1601 (2005). S. Roux, F. Radjai, Texture-dependent rigid plastic behaviour, {Proceedings: Physics of Dry Granular Media}, September 1997. (eds. H. J. Herrmann et al.). Kluwer. Cargèse, France, 305-311 (1998).

Modeling Ductile-Phase Toughened Tungsten for Plasma-Facing Materials: Progress in Damage Finite Element Analysis of the Tungsten-Copper Bend Bar Tests

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Ba Nghiep; Henager, Charles H.; Kurtz, Richard J.

The objective of this study is to investigate the deformation behavior of ductile phase toughened W-composites such as W-Cu and W-Ni-Fe by means of a multiscale finite element model that involves a microstructural dual-phase model where the constituent phases (i.e., W, Cu, Ni-Fe) are finely discretized and are described by a continuum damage model. Such a model is suitable for modeling deformation, cracking, and crack bridging for W-Cu, W-Ni-Fe, and other ductile phase toughened W-composites, or more generally, any multi-phase composite structure where two or more phases undergo cooperative deformation in a composite system. Our current work focuses on simulatingmore » the response and damage development of the W-Cu specimen subjected to three-point bending.« less

Properties predictive modeling through the concept of a hybrid interphase existing between phases in contact

NASA Astrophysics Data System (ADS)

Portan, D. V.; Papanicolaou, G. C.

2018-02-01

From practical point of view, predictive modeling based on the physics of composite material behavior is wealth generating; by guiding material system selection and process choices, by cutting down on experimentation and associated costs; and by speeding up the time frame from the research stage to the market place. The presence of areas with different properties and the existence of an interphase between them have a pronounced influence on the behavior of a composite system. The Viscoelastic Hybrid Interphase Model (VHIM), considers the existence of a non-homogeneous viscoelastic and anisotropic interphase having properties depended on the degree of adhesion between the two phases in contact. The model applies for any physical/mechanical property (e.g. mechanical, thermal, electrical and/or biomechanical). Knowing the interphasial variation of a specific property one can predict the corresponding macroscopic behavior of the composite. Moreover, the model acts as an algorithm and a two-way approach can be used: (i) phases in contact may be chosen to get the desired properties of the final composite system or (ii) the initial phases in contact determine the final behavior of the composite system, that can be approximately predicted. The VHIM has been proven, amongst others, to be extremely useful in biomaterial designing for improved contact with human tissues.

Modeling Cyclic Phase Change and Energy Storage in Solar Heat Receivers

NASA Technical Reports Server (NTRS)

Hall, Carsie A., III; Glakpe, Emmanuel K.; Cannon, Joseph N.; Kerslake, Thomas W.

1997-01-01

Numerical results pertaining to cyclic melting and freezing of an encapsulated phase change material (PCM), integrated into a solar heat receiver, have been reported. The cyclic nature of the present melt/freeze problem is relevant to latent heat thermal energy storage (LHTES) systems used to power solar Brayton engines in microgravity environments. Specifically, a physical and numerical model of the solar heat receiver component of NASA Lewis Research Center's Ground Test Demonstration (GTD) project was developed and results compared with available experimental data. Multi-conjugate effects such as the convective fluid flow of a low-Prandtl-number fluid, coupled with thermal conduction in the phase change material, containment tube and working fluid conduit were accounted for in the model. A single-band thermal radiation model was also included to quantify reradiative energy exchange inside the receiver and losses through the aperture. The eutectic LiF-CaF2 was used as the phase change material (PCM) and a mixture of He/Xe was used as the working fluid coolant. A modified version of the computer code HOTTube was used to generate results for comparisons with GTD data for both the subcooled and two-phase regimes. While qualitative trends were in close agreement for the balanced orbit modes, excellent quantitative agreement was observed for steady-state modes.

Novel phase diagram behavior and materials design in heterostructural semiconductor alloys

PubMed Central

Holder, Aaron M.; Siol, Sebastian; Ndione, Paul F.; Peng, Haowei; Deml, Ann M.; Matthews, Bethany E.; Schelhas, Laura T.; Toney, Michael F.; Gordon, Roy G.; Tumas, William; Perkins, John D.; Ginley, David S.; Gorman, Brian P.; Tate, Janet; Zakutayev, Andriy; Lany, Stephan

2017-01-01

Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the critical composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region. PMID:28630928

Novel phase diagram behavior and materials design in heterostructural semiconductor alloys.

PubMed

Holder, Aaron M; Siol, Sebastian; Ndione, Paul F; Peng, Haowei; Deml, Ann M; Matthews, Bethany E; Schelhas, Laura T; Toney, Michael F; Gordon, Roy G; Tumas, William; Perkins, John D; Ginley, David S; Gorman, Brian P; Tate, Janet; Zakutayev, Andriy; Lany, Stephan

2017-06-01

Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the critical composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region.

Novel phase diagram behavior and materials design in heterostructural semiconductor alloys

DOE PAGES

Holder, Aaron M.; Siol, Sebastian; Ndione, Paul F.; ...

2017-06-07

Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the criticalmore » composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Furthermore, thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region.« less

Constitutive modeling of the dynamic-tensile-extrusion test of PTFE

NASA Astrophysics Data System (ADS)

Resnyansky, A. D.; Brown, E. N.; Trujillo, C. P.; Gray, G. T.

2017-01-01

Use of polymers in defense, aerospace and industrial applications under extreme loading conditions makes prediction of the behavior of these materials very important. Crucial to this is knowledge of the physical damage response in association with phase transformations during loading and the ability to predict this via multi-phase simulation accounting for thermodynamical non-equilibrium and strain rate sensitivity. The current work analyzes Dynamic-Tensile-Extrusion (Dyn-Ten-Ext) experiments on polytetrafluoroethylene (PTFE). In particular, the phase transition during loading and subsequent tension are analyzed using a two-phase rate sensitive material model implemented in the CTH hydrocode. The calculations are compared with experimental high-speed photography. Deformation patterns and their link with changing loading modes are analyzed numerically and correlated to the test observations. It is concluded that the phase transformation is not as critical to the response of PTFE under Dyn-Ten-Ext loading as it is during the Taylor rod impact testing.

Thermal Control Working Group report

NASA Technical Reports Server (NTRS)

Haslett, Robert; Mahefkey, E. Thomas

1986-01-01

The Thermal Control Working Group limited its evaluation to issues associated with Earth orbiting and planetary spacecraft with power levels up to 50 kW. It was concluded that the space station technology is a necessary precursor but does not meet S/C 2000 needs (life, high heat flux, long term cryogenics, and survivability). Additional basic and applied research are required (fluid/materials compatibility and two phase system modeling). Scaling, the key issue, must define accelerated life test criteria. The two phase systems require 0g to 1 g correlation. Additional ground test beds are required and combined space environment tests of materials.

Modeling the Capillary Pressure for the Migration of the Liquid Phase in Granular Solid-Liquid-Vapor Systems: Application to the Control of the Composition Profile in W-Cu FGM Materials

NASA Astrophysics Data System (ADS)

Missiaen, Jean-Michel; Raharijaona, Jean-Joël; Delannay, Francis

2016-11-01

A model is developed to compute the capillary pressure for the migration of the liquid phase out or into a uniform solid-liquid-vapor system. The capillary pressure is defined as the reduction of the overall interface energy per volume increment of the transferred fluid phase. The model takes into account the particle size of the solid particle aggregate, the packing configuration (coordination number, porosity), the volume fractions of the different phases, and the values of the interface energies in the system. The model is used for analyzing the stability of the composition profile during processing of W-Cu functionally graded materials combining a composition gradient with a particle size gradient. The migration pressure is computed with the model in two stages: (1) just after the melting of copper, i.e., when sintering and shape accommodation of the W particle aggregate can still be neglected and (2) at high temperature, when the system is close to full density with equilibrium particle shape. The model predicts well the different stages of liquid-phase migration observed experimentally.

Sensitivity of tumor motion simulation accuracy to lung biomechanical modeling approaches and parameters.

PubMed

Tehrani, Joubin Nasehi; Yang, Yin; Werner, Rene; Lu, Wei; Low, Daniel; Guo, Xiaohu; Wang, Jing

2015-11-21

Finite element analysis (FEA)-based biomechanical modeling can be used to predict lung respiratory motion. In this technique, elastic models and biomechanical parameters are two important factors that determine modeling accuracy. We systematically evaluated the effects of lung and lung tumor biomechanical modeling approaches and related parameters to improve the accuracy of motion simulation of lung tumor center of mass (TCM) displacements. Experiments were conducted with four-dimensional computed tomography (4D-CT). A Quasi-Newton FEA was performed to simulate lung and related tumor displacements between end-expiration (phase 50%) and other respiration phases (0%, 10%, 20%, 30%, and 40%). Both linear isotropic and non-linear hyperelastic materials, including the neo-Hookean compressible and uncoupled Mooney-Rivlin models, were used to create a finite element model (FEM) of lung and tumors. Lung surface displacement vector fields (SDVFs) were obtained by registering the 50% phase CT to other respiration phases, using the non-rigid demons registration algorithm. The obtained SDVFs were used as lung surface displacement boundary conditions in FEM. The sensitivity of TCM displacement to lung and tumor biomechanical parameters was assessed in eight patients for all three models. Patient-specific optimal parameters were estimated by minimizing the TCM motion simulation errors between phase 50% and phase 0%. The uncoupled Mooney-Rivlin material model showed the highest TCM motion simulation accuracy. The average TCM motion simulation absolute errors for the Mooney-Rivlin material model along left-right, anterior-posterior, and superior-inferior directions were 0.80 mm, 0.86 mm, and 1.51 mm, respectively. The proposed strategy provides a reliable method to estimate patient-specific biomechanical parameters in FEM for lung tumor motion simulation.

Sensitivity of Tumor Motion Simulation Accuracy to Lung Biomechanical Modeling Approaches and Parameters

PubMed Central

Tehrani, Joubin Nasehi; Yang, Yin; Werner, Rene; Lu, Wei; Low, Daniel; Guo, Xiaohu

2015-01-01

Finite element analysis (FEA)-based biomechanical modeling can be used to predict lung respiratory motion. In this technique, elastic models and biomechanical parameters are two important factors that determine modeling accuracy. We systematically evaluated the effects of lung and lung tumor biomechanical modeling approaches and related parameters to improve the accuracy of motion simulation of lung tumor center of mass (TCM) displacements. Experiments were conducted with four-dimensional computed tomography (4D-CT). A Quasi-Newton FEA was performed to simulate lung and related tumor displacements between end-expiration (phase 50%) and other respiration phases (0%, 10%, 20%, 30%, and 40%). Both linear isotropic and non-linear hyperelastic materials, including the Neo-Hookean compressible and uncoupled Mooney-Rivlin models, were used to create a finite element model (FEM) of lung and tumors. Lung surface displacement vector fields (SDVFs) were obtained by registering the 50% phase CT to other respiration phases, using the non-rigid demons registration algorithm. The obtained SDVFs were used as lung surface displacement boundary conditions in FEM. The sensitivity of TCM displacement to lung and tumor biomechanical parameters was assessed in eight patients for all three models. Patient-specific optimal parameters were estimated by minimizing the TCM motion simulation errors between phase 50% and phase 0%. The uncoupled Mooney-Rivlin material model showed the highest TCM motion simulation accuracy. The average TCM motion simulation absolute errors for the Mooney-Rivlin material model along left-right (LR), anterior-posterior (AP), and superior-inferior (SI) directions were 0.80 mm, 0.86 mm, and 1.51 mm, respectively. The proposed strategy provides a reliable method to estimate patient-specific biomechanical parameters in FEM for lung tumor motion simulation. PMID:26531324

A Nanohelicoidal Nematic Liquid Crystal Formed by a Non-Linear Duplexed Hexamer.

PubMed

Mandle, Richard J; Goodby, John W

2018-06-11

The twist-bend modulated nematic liquid-crystal phase exhibits formation of a nanometre-scale helical pitch in a fluid and spontaneous breaking of mirror symmetry, leading to a quasi-fluid state composed of chiral domains despite being composed of achiral materials. This phase was only observed for materials with two or more mesogenic units, the manner of attachment between which is always linear. Non-linear oligomers with a H-shaped hexamesogen are now found to exhibit both nematic and twist-bend modulated nematic phases. This shatters the assumption that a linear sequence of mesogenic units is a prerequisite for this phase, and points to this state of matter being exhibited by a wider range of self-assembling structures than was previously envisaged. These results support the double helix model of the TB phase as opposed to the simple heliconical model. This new class of materials could act as low-molecular-weight surrogates for cross-linked liquid-crystalline elastomers. © 2018 Die Autoren. Veröffentlicht von Wiley-VCH Verlag GmbH & Co. KGaA.

Thermal Response Of An Aerated Concrete Wall With Micro-Encapsulated Phase Change Material

NASA Astrophysics Data System (ADS)

Halúzová, Dušana

2015-06-01

For many years Phase Change Materials (PCM) have attracted attention due to their ability to store large amounts of thermal energy. This property makes them a candidate for the use of passive heat storage. In many applications, they are used to avoid the overheating of the temperature of an indoor environment. This paper describes the behavior of phase change materials that are inbuilt in aerated concrete blocks. Two building samples of an aerated concrete wall were measured in laboratory equipment called "twin-boxes". The first box consists of a traditional aerated concrete wall; the second one has additional PCM micro-encapsulated in the wall. The heat flux through the wall was measured and compared to simulation results modeled in the ESP-r program. This experimental measurement provides a foundation for a model that can be used to analyze further building constructions.

Modelling Assisted Design and Synthesis of Highly Porous Materials for Chemical Adsorbents

DTIC Science & Technology

2010-10-01

two phases of crystal, a monoclinic phase within the solution, and after removal from solution a trigonal phase is obtained. The single crystal...days. Single crystal X-ray data showed there existed a monoclinic phase within the solution that, upon removal from solution, rapidly converted to a... monoclinic to trigonal upon desolvation, as the new peak which has emerged matches the simulated PXRD of the trigonal phase. Also, as the sample is

Modelling compressible dense and dilute two-phase flows

NASA Astrophysics Data System (ADS)

Saurel, Richard; Chinnayya, Ashwin; Carmouze, Quentin

2017-06-01

Many two-phase flow situations, from engineering science to astrophysics, deal with transition from dense (high concentration of the condensed phase) to dilute concentration (low concentration of the same phase), covering the entire range of volume fractions. Some models are now well accepted at the two limits, but none are able to cover accurately the entire range, in particular regarding waves propagation. In the present work, an alternative to the Baer and Nunziato (BN) model [Baer, M. R. and Nunziato, J. W., "A two-phase mixture theory for the deflagration-to-detonation transition (DDT) in reactive granular materials," Int. J. Multiphase Flow 12(6), 861 (1986)], initially designed for dense flows, is built. The corresponding model is hyperbolic and thermodynamically consistent. Contrarily to the BN model that involves 6 wave speeds, the new formulation involves 4 waves only, in agreement with the Marble model [Marble, F. E., "Dynamics of a gas containing small solid particles," Combustion and Propulsion (5th AGARD Colloquium) (Pergamon Press, 1963), Vol. 175] based on pressureless Euler equations for the dispersed phase, a well-accepted model for low particle volume concentrations. In the new model, the presence of pressure in the momentum equation of the particles and consideration of volume fractions in the two phases render the model valid for large particle concentrations. A symmetric version of the new model is derived as well for liquids containing gas bubbles. This model version involves 4 characteristic wave speeds as well, but with different velocities. Last, the two sub-models with 4 waves are combined in a unique formulation, valid for the full range of volume fractions. It involves the same 6 wave speeds as the BN model, but at a given point of space, 4 waves only emerge, depending on the local volume fractions. The non-linear pressure waves propagate only in the phase with dominant volume fraction. The new model is tested numerically on various test problems ranging from separated phases in a shock tube to shock-particle cloud interaction. Its predictions are compared to BN and Marble models as well as against experimental data showing clear improvements.

Tool wear mechanisms in turning titanium-aluminum-vanadium using tungsten carbide and polycrystalline diamond inserts

NASA Astrophysics Data System (ADS)

Schrock, David James

The objective of this work is to identify some of the tool wear mechanisms at the material level for the machining of titanium and to provide some understanding of these mechanisms for use in physics based tool wear models. Turning experiments were conducted at cutting speeds of 61m/min, 91m/min, and 122m/min on Ti-6Al-4V, an alloy of titanium, using two different grades of tungsten carbide cutting inserts and one grade of polycrystalline diamond inserts. Three-dimensional wear data and two-dimensional wear profiles of the rake face were generated using Confocal Laser Scanning Microscopy to quantify the tool wear mechanisms. Additionally, the microstructure of the deformed work material (chip) and un-deformed parent material (work piece) were studied using Orientation Imaging Microscopy (OIM). Observations from tool wear studies on the PCD inserts revealed the presence of two fundamentally different wear mechanisms operating at the different cutting speeds. Microstructural analyses of the chip and the work material showed phase dependent tool wear mechanisms for machining titanium. There is a high likelihood of phase change occurring in the work material during machining, with a transformation from the alpha phase to the beta phase. The observed dramatic increase in wear is attributed to a combination of increased diffusivity in the beta phase of the titanium alloy in conjunction with a higher degree of recrystallization of the prior beta phase upon cooling. Results of other observations such as the influence of carbide grain size on tool wear are also discussed.

Thermal algebraic-decay charge liquid driven by competing short-range Coulomb repulsion

NASA Astrophysics Data System (ADS)

Kaneko, Ryui; Nonomura, Yoshihiko; Kohno, Masanori

2018-05-01

We explore the possibility of a Berezinskii-Kosterlitz-Thouless-like critical phase for the charge degrees of freedom in the intermediate-temperature regime between the charge-ordered and disordered phases in two-dimensional systems with competing short-range Coulomb repulsion. As the simplest example, we investigate the extended Hubbard model with on-site and nearest-neighbor Coulomb interactions on a triangular lattice at half filling in the atomic limit by using a classical Monte Carlo method, and find a critical phase, characterized by algebraic decay of the charge correlation function, belonging to the universality class of the two-dimensional XY model with a Z6 anisotropy. Based on the results, we discuss possible conditions for the critical phase in materials.

Numerical Simulation of Detonation in Condensed Phase Explosives

DTIC Science & Technology

1998-08-01

34Numerical modelling of shocks in solids with elastic-plastic conditions", Shock Waves, 3: 55-66. 22. Jones, D.A., Oran, E.S. and Guirguis , R. (1990). "A...China Lake, CA 93555-6001, preprint. 55. P.J. Miller , P.J. and G.T. Sutherland, G.T. (1996) Reaction Rate Modelling of PBXN- 110, Shock Compression...report describes the development of a two-dimensional multi-material Eulerian hydrocode to model the effects of detonating condensed phase explosives on

Evaluating structure selection in the hydrothermal growth of FeS 2 pyrite and marcasite

DOE PAGES

Kitchaev, Daniil A.; Ceder, Gerbrand

2016-12-14

While the ab initio prediction of the properties of solids and their optimization towards new proposed materials is becoming established, little predictive theory exists as to which metastable materials can be made and how, impeding their experimental realization. Here we propose a quasi-thermodynamic framework for predicting the hydrothermal synthetic accessibility of metastable materials and apply this model to understanding the phase selection between the pyrite and marcasite polymorphs of FeS 2. We demonstrate that phase selection in this system can be explained by the surface stability of the two phases as a function of ambient pH within nano-size regimes relevantmore » to nucleation. This result suggests that a first-principles understanding of nano-size phase stability in realistic synthesis environments can serve to explain or predict the synthetic accessibility of structural polymorphs, providing a guideline to experimental synthesis via efficient computational materials design.« less

A compressible two-phase model for dispersed particle flows with application from dense to dilute regimes

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGrath, Thomas P., E-mail: thomas.p.mcgrath@navy.mil; St Clair, Jeffrey G.; Department of Mechanical and Aerospace Engineering, University of Florida, 231 MAE-A, P.O. Box 116250, Gainesville, Florida 32611

2016-05-07

Multiphase flows are present in many important fields ranging from multiphase explosions to chemical processing. An important subset of multiphase flow applications involves dispersed materials, such as particles, droplets, and bubbles. This work presents an Eulerian–Eulerian model for multiphase flows containing dispersed particles surrounded by a continuous media such as air or water. Following a large body of multiphase literature, the driving force for particle acceleration is modeled as a direct function of both the continuous-phase pressure gradient and the gradient of intergranular stress existing within the particle phase. While the application of these two components of driving force ismore » well accepted in much of the literature, other models exist in which the particle-phase pressure gradient itself drives particle motion. The multiphase model treats all phases as compressible and is derived to ensure adherence to the 2nd Law of Thermodynamics. The governing equations are presented and discussed, and a characteristic analysis shows the model to be hyperbolic, with a degeneracy in the case that the intergranular stress, which is modeled as a configuration pressure, is zero. Finally, results from a two sample problems involving shock-induced particle dispersion are presented. The results agree well with experimental measurements, providing initial confidence in the proposed model.« less

A numerical model for thermal energy storage systems utilising encapsulated phase change materials

NASA Astrophysics Data System (ADS)

Jacob, Rhys; Saman, Wasim; Bruno, Frank

2016-05-01

In an effort to reduce the cost of thermal energy storage for concentrated solar power plants, a thermocline storage concept was investigated. Two systems were investigated being a sensible-only and an encapsulated phase change system. Both systems have the potential to reduce the storage tank volume and/or reduce the cost of the filler material, thereby reducing the cost of the system when compared to current two-tank molten salt systems. The objective of the current paper is to create a numerical model capable of designing and simulating the aforementioned thermocline storage concepts in the open source programming language known as Python. The results of the current study are compared to previous numerical results and are found to be in good agreement.

Results of Copper-Silver Rail Materials Tests

DTIC Science & Technology

2006-05-01

dislocation-dense grain structure. An annealing, recrystallization , and re-straining model is proposed to predict the bandwidth within which the...darker phase is the copper-rich solid solution, while the lighter regions are the eutectic structure consisting of both copper-rich and silver-rich solid...solutions. The eutectic phase ribbons consist of finer copper and silver filaments [1], [5]. The two phases are inhomogeneously deformed during the

Data-driven reduced order models for effective yield strength and partitioning of strain in multiphase materials

NASA Astrophysics Data System (ADS)

Latypov, Marat I.; Kalidindi, Surya R.

2017-10-01

There is a critical need for the development and verification of practically useful multiscale modeling strategies for simulating the mechanical response of multiphase metallic materials with heterogeneous microstructures. In this contribution, we present data-driven reduced order models for effective yield strength and strain partitioning in such microstructures. These models are built employing the recently developed framework of Materials Knowledge Systems that employ 2-point spatial correlations (or 2-point statistics) for the quantification of the heterostructures and principal component analyses for their low-dimensional representation. The models are calibrated to a large collection of finite element (FE) results obtained for a diverse range of microstructures with various sizes, shapes, and volume fractions of the phases. The performance of the models is evaluated by comparing the predictions of yield strength and strain partitioning in two-phase materials with the corresponding predictions from a classical self-consistent model as well as results of full-field FE simulations. The reduced-order models developed in this work show an excellent combination of accuracy and computational efficiency, and therefore present an important advance towards computationally efficient microstructure-sensitive multiscale modeling frameworks.

Competing magnetostructural phases in a semiclassical system

NASA Astrophysics Data System (ADS)

O'Neal, Kenneth R.; Lee, Jun Hee; Kim, Maeng-Suk; Manson, Jamie L.; Liu, Zhenxian; Fishman, Randy S.; Musfeldt, Janice L.

2017-11-01

The interplay between charge, structure, and magnetism gives rise to rich phase diagrams in complex materials with exotic properties emerging when phases compete. Molecule-based materials are particularly advantageous in this regard due to their low energy scales, flexible lattices, and chemical tunability. Here, we bring together high pressure Raman scattering, modeling, and first principles calculations to reveal the pressure-temperature-magnetic field phase diagram of Mn[N(CN)2]2. We uncover how hidden soft modes involving octahedral rotations drive two pressure-induced transitions triggering the low → high magnetic anisotropy crossover and a unique reorientation of exchange planes. These magnetostructural transitions and their mechanisms highlight the importance of spin-lattice interactions in establishing phases with novel magnetic properties in Mn(II)-containing systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kashkooli, Ali Ghorbani; Foreman, Evan; Farhad, Siamak

In this study, synchrotron X-ray computed tomography has been utilized using two different imaging modes, absorption and Zernike phase contrast, to reconstruct the real three-dimensional (3D) morphology of nanostructured Li 4Ti 5O 12 (LTO) electrodes. The morphology of the high atomic number active material has been obtained using the absorption contrast mode, whereas the percolated solid network composed of active material and carbon-doped polymer binder domain (CBD) has been obtained using the Zernike phase contrast mode. The 3D absorption contrast image revealed that some LTO nano-particles tend to agglomerate and form secondary micro-sized particles with varying degrees of sphericity. Themore » tortuosity of electrode’s pore and solid phases were found to have directional dependence, different from Bruggeman’s tortuosity commonly used in macro-homogeneous models. The electrode’s heterogeneous structure was investigated by developing a numerical model to simulate galvanostatic discharge process using the Zernike phase contrast mode. The inclusion of CBD in the Zernike phase contrast results in an integrated percolated network of active material and CBD that is highly suited for continuum modeling. As a result, the simulation results highlight the importance of using the real 3D geometry since the spatial distribution of physical and electrochemical properties have a strong non-uniformity due to microstructural heterogeneities.« less

Parametric Analysis of Cyclic Phase Change and Energy Storage in Solar Heat Receivers

NASA Technical Reports Server (NTRS)

Hall, Carsie A., III; Glakpe, Emmanuel K.; Cannon, Joseph N.; Kerslake, Thomas W.

1997-01-01

A parametric study on cyclic melting and freezing of an encapsulated phase change material (PCM), integrated into a solar heat receiver, has been performed. The cyclic nature of the present melt/freeze problem is relevant to latent heat thermal energy storage (LHTES) systems used to power solar Brayton engines in microgravity environments. Specifically, a physical and numerical model of the solar heat receiver component of NASA Lewis Research Center's Ground Test Demonstration (GTD) project was developed. Multi-conjugate effects such as the convective fluid flow of a low-Prandtl-number fluid, coupled with thermal conduction in the phase change material, containment tube and working fluid conduit were accounted for in the model. A single-band thermal radiation model was also included to quantify reradiative energy exchange inside the receiver and losses through the aperture. The eutectic LiF-CaF2 was used as the phase change material (PCM) and a mixture of He/Xe was used as the working fluid coolant. A modified version of the computer code HOTTube was used to generate results in the two-phase regime. Results indicate that parametric changes in receiver gas inlet temperature and receiver heat input effects higher sensitivity to changes in receiver gas exit temperatures.

A Simplified Micromechanical Modeling Approach to Predict the Tensile Flow Curve Behavior of Dual-Phase Steels

NASA Astrophysics Data System (ADS)

Nanda, Tarun; Kumar, B. Ravi; Singh, Vishal

2017-11-01

Micromechanical modeling is used to predict material's tensile flow curve behavior based on microstructural characteristics. This research develops a simplified micromechanical modeling approach for predicting flow curve behavior of dual-phase steels. The existing literature reports on two broad approaches for determining tensile flow curve of these steels. The modeling approach developed in this work attempts to overcome specific limitations of the existing two approaches. This approach combines dislocation-based strain-hardening method with rule of mixtures. In the first step of modeling, `dislocation-based strain-hardening method' was employed to predict tensile behavior of individual phases of ferrite and martensite. In the second step, the individual flow curves were combined using `rule of mixtures,' to obtain the composite dual-phase flow behavior. To check accuracy of proposed model, four distinct dual-phase microstructures comprising of different ferrite grain size, martensite fraction, and carbon content in martensite were processed by annealing experiments. The true stress-strain curves for various microstructures were predicted with the newly developed micromechanical model. The results of micromechanical model matched closely with those of actual tensile tests. Thus, this micromechanical modeling approach can be used to predict and optimize the tensile flow behavior of dual-phase steels.

An investigation of stress wave propagation in a shear deformable nanobeam based on modified couple stress theory

NASA Astrophysics Data System (ADS)

Akbarzadeh Khorshidi, Majid; Shariati, Mahmoud

2016-04-01

This paper presents a new investigation for propagation of stress wave in a nanobeam based on modified couple stress theory. Using Euler-Bernoulli beam theory, Timoshenko beam theory, and Reddy beam theory, the effect of shear deformation is investigated. This nonclassical model contains a material length scale parameter to capture the size effect and the Poisson effect is incorporated in the current model. Governing equations of motion are obtained by Hamilton's principle and solved explicitly. This solution leads to obtain two phase velocities for shear deformable beams in different directions. Effects of shear deformation, material length scale parameter, and Poisson's ratio on the behavior of these phase velocities are investigated and discussed. The results also show a dual behavior for phase velocities against Poisson's ratio.

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

NASA Astrophysics Data System (ADS)

Jacques, Alain

2016-12-01

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

An experimental evaluation of two effective medium theories for ultrasonic wave propagation in concrete.

PubMed

Chaix, Jean-François; Rossat, Mathieu; Garnier, Vincent; Corneloup, Gilles

2012-06-01

This study compares ultrasonic wave propagation modeling and experimental data in concrete. As a consequence of its composition and manufacturing process, this material has a high elastic scattering (sand and aggregates) and air (microcracks and porosities) content. The behavior of the "Waterman-Truell" and "Generalized Self Consistent Method" dynamic homogenization models are analyzed in the context of an application for strong heterogeneous solid materials, in which the scatterers are of various concentrations and types. The experimental validations of results predicted by the models are carried out by making use of the phase velocity and the attenuation of longitudinal waves, as measured by an immersed transmission setup. The test specimen material has a cement-like matrix containing spherical inclusions of air or glass, with radius close to the ultrasonic wavelength. The models are adapted to the case of materials presenting several types of scattering particle, and allow the propagation of longitudinal waves to be described at the scale of materials such as concrete. The validity limits for frequency and for particle volume ratio can be approached through a comparison with experimental data. The potential of these homogenization models for the prediction of phase velocity and attenuation in strongly heterogeneous solids is demonstrated.

Electronic transport in VO 2 —Experimentally calibrated Boltzmann transport modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kinaci, Alper; Kado, Motohisa; Rosenmann, Daniel

2015-12-28

Materials that undergo metal-insulator transitions (MITs) are under intense study because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO2 has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach to model electronic transport properties in VO2 in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. We synthesized high qualitymore » VO2 films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.« less

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yulan; Hu, Shenyang; Sun, Xin

Here, complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiatedmore » nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials.« less

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

DOE PAGES

Li, Yulan; Hu, Shenyang; Sun, Xin; ...

2017-04-14

Here, complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiatedmore » nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials.« less

Modeling of two-phase porous flow with damage

NASA Astrophysics Data System (ADS)

Cai, Z.; Bercovici, D.

2009-12-01

Two-phase dynamics has been broadly studied in Earth Science in a convective system. We investigate the basic physics of compaction with damage theory and present preliminary results of both steady state and time-dependent transport when melt migrates through porous medium. In our simple 1-D model, damage would play an important role when we consider the ascent of melt-rich mixture at constant velocity. Melt segregation becomes more difficult so that porosity is larger than that in simple compaction in the steady-state compaction profile. Scaling analysis for compaction equation is performed to predict the behavior of melt segregation with damage. The time-dependent of the compacting system is investigated by looking at solitary wave solutions to the two-phase model. We assume that the additional melt is injected to the fracture material through a single pulse with determined shape and velocity. The existence of damage allows the pulse to keep moving further than that in simple compaction. Therefore more melt could be injected to the two-phase mixture and future application such as carbon dioxide injection is proposed.

Reversible Phase Transition with Ultralarge Dielectric Relaxation Behaviors in Succinimide Lithium(I) Hybrids.

PubMed

Tang, Yun-Zhi; Wang, Bin; Zhou, Hai-Tao; Chen, Shao-Peng; Tan, Yu-Hui; Wang, Chang-Feng; Yang, Chang-Shan; Wen, He-Rui

2018-02-05

Dielectric relaxations have widely applied on high permittivity capacitors, dielectric switches, ferroelectrics, pyroelectrics, and electrical insulating materials. However, few investigations of large dielectric relaxation behaviors on organic-inorganic hybrid materials have been documented before. Here we present a novel two-dimensional succinimide lithium(I) hybrid compound, [Li(PDD) 2 ClO 4 ] n , 1, (PDD = 2,5-pyrrolidinedione = succinimide) which shows reversible phase transition behavior in the vicinity of 228 K accompanied by an unusual symmetry breaking from I4 1 /amd to C2/c. X-ray single crystal diffractions analysis indicates the twist motion of pyrrolidine heterocycles, and order-disorder motion of ClO 4 - anions triggered the reversible phase transition. By means of an intuitive crystallographic model (rattling ion model), we further illustrated the mechanism of the interesting reversible phase transition. Particularly, 1 shows ultralarge dielectric relaxation behavior in the vicinity of the phase transition by its dielectric constant dependence on temperatures and frequencies as well as its Cole-Cole relation.

A large coaxial reflection cell for broadband dielectric characterization of coarse-grained materials

NASA Astrophysics Data System (ADS)

Bore, Thierry; Bhuyan, Habibullah; Bittner, Tilman; Murgan, Vignesh; Wagner, Norman; Scheuermann, Alexander

2018-01-01

Knowledge of the frequency-dependent electromagnetic properties of coarse-grained materials is imperative for the successful application of high frequency electromagnetic measurement techniques for near and subsurface monitoring. This paper reports the design, calibration and application of a novel one-port large coaxial cell for broadband complex permittivity measurements of civil engineering materials. It was designed to allow the characterization of heterogeneous material with large aggregate dimensions (up to 28 mm) over a frequency range from 1 MHz-860 MHz. In the first step, the system parameters were calibrated using the measured scattering function in a perfectly known dielectric material in an optimization scheme. In the second step, the method was validated with measurements made on standard liquids. Then the performance of the cell was evaluated on a compacted coarse-grained soil. The dielectric spectra were obtained by means of fitting the measured scattering function using a transverse electromagnetic mode propagation model considering the frequency-dependent complex permittivity. Two scenarios were systematically analyzed and compared. The first scenario consisted of a broadband generalized dielectric relaxation model with two Cole-Cole type relaxation processes related to the interaction of the aqueous phase and the solid phase, a constant high frequency contribution as well as an apparent direct current conductivity term. The second scenario relied on a three-phase theoretical mixture equation which was used in a forward approach in order to calibrate the model. Both scenarios provide almost identical results for the broadband effective complex relative permittivity. The combination of both scenarios suggests the simultaneous estimation of water content, density, bulk and pore water conductivity for road base materials for in situ applications.

A Riemann solver for single-phase and two-phase shallow flow models based on relaxation. Relations with Roe and VFRoe solvers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pelanti, Marica, E-mail: Marica.Pelanti@ens.f; Bouchut, Francois, E-mail: francois.bouchut@univ-mlv.f; Mangeney, Anne, E-mail: mangeney@ipgp.jussieu.f

2011-02-01

We present a Riemann solver derived by a relaxation technique for classical single-phase shallow flow equations and for a two-phase shallow flow model describing a mixture of solid granular material and fluid. Our primary interest is the numerical approximation of this two-phase solid/fluid model, whose complexity poses numerical difficulties that cannot be efficiently addressed by existing solvers. In particular, we are concerned with ensuring a robust treatment of dry bed states. The relaxation system used by the proposed solver is formulated by introducing auxiliary variables that replace the momenta in the spatial gradients of the original model systems. The resultingmore » relaxation solver is related to Roe solver in that its Riemann solution for the flow height and relaxation variables is formally computed as Roe's Riemann solution. The relaxation solver has the advantage of a certain degree of freedom in the specification of the wave structure through the choice of the relaxation parameters. This flexibility can be exploited to handle robustly vacuum states, which is a well known difficulty of standard Roe's method, while maintaining Roe's low diffusivity. For the single-phase model positivity of flow height is rigorously preserved. For the two-phase model positivity of volume fractions in general is not ensured, and a suitable restriction on the CFL number might be needed. Nonetheless, numerical experiments suggest that the proposed two-phase flow solver efficiently models wet/dry fronts and vacuum formation for a large range of flow conditions. As a corollary of our study, we show that for single-phase shallow flow equations the relaxation solver is formally equivalent to the VFRoe solver with conservative variables of Gallouet and Masella [T. Gallouet, J.-M. Masella, Un schema de Godunov approche C.R. Acad. Sci. Paris, Serie I, 323 (1996) 77-84]. The relaxation interpretation allows establishing positivity conditions for this VFRoe method.« less

Emergence of electron coherence and two-color all-optical switching in MoS2 based on spatial self-phase modulation

PubMed Central

Wu, Yanling; Wu, Qiong; Sun, Fei; Cheng, Cai; Meng, Sheng; Zhao, Jimin

2015-01-01

Generating electron coherence in quantum materials is essential in optimal control of many-body interactions and correlations. In a multidomain system this signifies nonlocal coherence and emergence of collective phenomena, particularly in layered 2D quantum materials possessing novel electronic structures and high carrier mobilities. Here we report nonlocal ac electron coherence induced in dispersed MoS2 flake domains, using coherent spatial self-phase modulation (SSPM). The gap-dependent nonlinear dielectric susceptibility χ(3) measured is surprisingly large, where direct interband transition and two-photon SSPM are responsible for excitations above and below the bandgap, respectively. A wind-chime model is proposed to account for the emergence of the ac electron coherence. Furthermore, all-optical switching is achieved based on SSPM, especially with two-color intraband coherence, demonstrating that electron coherence generation is a ubiquitous property of layered quantum materials. PMID:26351696

Finite Element Analysis of Interaction of Laser Beam with Material in Laser Metal Powder Bed Fusion Process.

PubMed

Fu, Guang; Zhang, David Z; He, Allen N; Mao, Zhongfa; Zhang, Kaifei

2018-05-10

A deep understanding of the laser-material interaction mechanism, characterized by laser absorption, is very important in simulating the laser metal powder bed fusion (PBF) process. This is because the laser absorption of material affects the temperature distribution, which influences the thermal stress development and the final quality of parts. In this paper, a three-dimensional finite element analysis model of heat transfer taking into account the effect of material state and phase changes on laser absorption is presented to gain insight into the absorption mechanism, and the evolution of instantaneous absorptance in the laser metal PBF process. The results showed that the instantaneous absorptance was significantly affected by the time of laser radiation, as well as process parameters, such as hatch space, scanning velocity, and laser power, which were consistent with the experiment-based findings. The applicability of this model to temperature simulation was demonstrated by a comparative study, wherein the peak temperature in fusion process was simulated in two scenarios, with and without considering the effect of material state and phase changes on laser absorption, and the simulated results in the two scenarios were then compared with experimental data respectively.

Overview of lower length scale model development for accident tolerant fuels regarding U3Si2 fuel and FeCrAl cladding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yongfeng

2016-09-01

U3Si2 and FeCrAl have been proposed as fuel and cladding concepts, respectively, for accident tolerance fuels with higher tolerance to accident scenarios compared to UO2. However, a lot of key physics and material properties regarding their in-pile performance are yet to be explored. To accelerate the understanding and reduce the cost of experimental studies, multiscale modeling and simulation are used to develop physics-based materials models to assist engineering scale fuel performance modeling. In this report, the lower-length-scale efforts in method and material model development supported by the Accident Tolerance Fuel (ATF) high-impact-problem (HIP) under the NEAMS program are summarized. Significantmore » progresses have been made regarding interatomic potential, phase field models for phase decomposition and gas bubble formation, and thermal conductivity for U3Si2 fuel, and precipitation in FeCrAl cladding. The accomplishments are very useful by providing atomistic and mesoscale tools, improving the current understanding, and delivering engineering scale models for these two ATF concepts.« less

Study on biphasic material model and mechanical analysis of knee joint cartilage

NASA Astrophysics Data System (ADS)

Nakatani, A.; Sakashita, A.

2008-02-01

A material model of articular cartilage is formulated, and fundamental problems are analyzed. The soft tissue is assumed to comprise two phases: solid and fluid. The biphasic theory proposed by Spilker and Suh (1990) to deal with such materials is reviewed, and some new additional analyses are carried out on the basis of this theory. Assuming the elasticity for the solid phase and introducing the pressure, which is defined by the product of the volume change and penalty coefficient, it is shown that the viscoelastic property of the soft tissue can be reproduced. A preferable solution is obtained for the solid phase by using the reduction integral, even if a high-order interpolation function is used. However, the high-order element cannot satisfactorily capture the velocity distribution of fluids. The pressure distribution is studied by assuming the change in the surface characteristics of the cartilage tissue with the progress of osteoarthritis. The pressure is strongly related to the lubrication conditions, i.e., perfect lubrication, perfect adhesion, and partial adhesion.

Mesoscale Thermodynamically motivated Statistical Mechanics based Kinetic Model for Sintering monoliths

NASA Astrophysics Data System (ADS)

Mohan, Nisha

Modeling the evolution of microstructure during sintering is a persistent challenge in ceramics science, although needed as the microstructure impacts properties of an engineered material. Bridging the gap between microscopic and continuum models, kinetic Monte Carlo (kMC) methods provide a stochastic approach towards sintering and microstructure evolution. These kMC models work at the mesoscale, with length and time-scales between those of atomistic and continuum approaches. We develop a sintering/compacting model for the two-phase sintering of boron nitride ceramics and allotropes alike. Our formulation includes mechanisms for phase transformation between h-BN and c-BN and takes into account thermodynamics of pressure and temperature on interaction energies and mechanism rates. In addition to replicating the micro-structure evolution observed in experiments, it also captures the phase diagram of Boron Nitride materials. Results have been analyzed in terms of phase diagrams and crystal growth. It also serves with insights to guide the choice of additives and conditions for the sintering process.While detailed time and spatial resolutions are lost in any MC, the progression of stochastic events still captures plausible local energy minima and long-time temporal developments. DARPA.

Three-dimensional mapping of crystalline ceramic waste form materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cocco, Alex P.; DeGostin, Matthew B.; Wrubel, Jacob A.

Here, we demonstrate the use of synchrotron-based, transmission X-ray microscopy (TXM) and scanning electron microscopy to image the 3-D morphologies and spatial distributions of Ga-doped phases within model, single- and two-phase waste form material systems. Gallium doping levels consistent with those commonly used for nuclear waste immobilization (e.g., Ba 1.04Cs 0.24Ga 2.32Ti 5.68O 16) could be readily imaged. This analysis suggests that a minority phase with different stoichiometry/composition from the primary hollandite phase can be formed by the solid-state ceramic processing route with varying morphology (globular vs. cylindrical) as a function of Cs content. Our results represent a crucial stepmore » in developing the tools necessary to gain an improved understanding of the microstructural and chemical properties of waste form materials that influence their resistance to aqueous corrosion. This understanding will aid in the future design of higher durability waste form materials.« less

Three-dimensional mapping of crystalline ceramic waste form materials

DOE PAGES

Cocco, Alex P.; DeGostin, Matthew B.; Wrubel, Jacob A.; ...

2017-04-21

Here, we demonstrate the use of synchrotron-based, transmission X-ray microscopy (TXM) and scanning electron microscopy to image the 3-D morphologies and spatial distributions of Ga-doped phases within model, single- and two-phase waste form material systems. Gallium doping levels consistent with those commonly used for nuclear waste immobilization (e.g., Ba 1.04Cs 0.24Ga 2.32Ti 5.68O 16) could be readily imaged. This analysis suggests that a minority phase with different stoichiometry/composition from the primary hollandite phase can be formed by the solid-state ceramic processing route with varying morphology (globular vs. cylindrical) as a function of Cs content. Our results represent a crucial stepmore » in developing the tools necessary to gain an improved understanding of the microstructural and chemical properties of waste form materials that influence their resistance to aqueous corrosion. This understanding will aid in the future design of higher durability waste form materials.« less

Effect of material inhomogeneity on the cyclic plastic deformation behavior at the microstructural level: micromechanics-based modeling of dual-phase steel

NASA Astrophysics Data System (ADS)

Paul, Surajit Kumar

2013-07-01

The microstructure of dual-phase (DP) steels typically consists of a soft ferrite matrix with dispersed islands of hard martensite phase. Due to the composite effect of ferrite and martensite, DP steels exhibit a unique combination of strain hardening, strength and ductility. A microstructure-based micromechanical modeling approach is adopted in this work to capture the tensile and cyclic plastic deformation behavior of DP steel. During tensile straining, strain incompatibility between the softer ferrite matrix and the harder martensite phase arises due to a difference in the flow characteristics of these two phases. Microstructural-level inhomogeneity serves as the initial imperfection, triggering strain incompatibility, strain partitioning and finally shear band localization during tensile straining. The local deformation in the ferrite phase is constrained by adjacent martensite islands, which locally results in stress triaxiality development in the ferrite phase. As the martensite distribution varies within the microstructure, the stress triaxiality also varies in a band within the microstructure. Inhomogeneous stress and strain distribution within the softer ferrite phase arises even during small tensile straining because of material inhomogeneity. The magnitude of cyclic plastic deformation within the softer ferrite phase also varies according to the stress distribution in the first-quarter cycle tensile loading. Accumulation of tensile/compressive plastic strain with number of cycles is noted in different locations within the ferrite phase during both symmetric stress and strain controlled cycling. The basic mode of cyclic plastic deformation in an inhomogeneous material is cyclic strain accumulation, i.e. ratcheting. Microstructural inhomogeneity results in cyclic strain accumulation in the aggregate DP material even in symmetric stress cycling.

Effect of lattice-mismatch-induced strains on coupled diffusive and displacive phase transformations

NASA Astrophysics Data System (ADS)

Bouville, Mathieu; Ahluwalia, Rajeev

2007-02-01

Materials which can undergo slow diffusive transformations as well as fast displacive transformations are studied using the phase-field method. The model captures the essential features of the time-temperature-transformation (TTT) diagrams, continuous cooling transformation (CCT) diagrams, and microstructure formation of these alloys. In some material systems there can exist an intrinsic volume change associated with these transformations. We show that these coherency strains can stabilize mixed microstructures (such as retained austenite-martensite and pearlite-martensite mixtures) by an interplay between diffusive and displacive mechanisms, which can alter TTT and CCT diagrams. Depending on the conditions there can be competitive or cooperative nucleation of the two kinds of phases. The model also shows that small differences in volume changes can have noticeable effects on the early stages of martensite formation and on the resulting microstructures.

A novel approach to model the transient behavior of solid-oxide fuel cell stacks

NASA Astrophysics Data System (ADS)

Menon, Vikram; Janardhanan, Vinod M.; Tischer, Steffen; Deutschmann, Olaf

2012-09-01

This paper presents a novel approach to model the transient behavior of solid-oxide fuel cell (SOFC) stacks in two and three dimensions. A hierarchical model is developed by decoupling the temperature of the solid phase from the fluid phase. The solution of the temperature field is considered as an elliptic problem, while each channel within the stack is modeled as a marching problem. This paper presents the numerical model and cluster algorithm for coupling between the solid phase and fluid phase. For demonstration purposes, results are presented for a stack operated on pre-reformed hydrocarbon fuel. Transient response to load changes is studied by introducing step changes in cell potential and current. Furthermore, the effect of boundary conditions and stack materials on response time and internal temperature distribution is investigated.

Creep fatigue life prediction for engine hot section materials (isotropic)

NASA Technical Reports Server (NTRS)

Moreno, Vito; Nissley, David; Lin, Li-Sen Jim

1985-01-01

The first two years of a two-phase program aimed at improving the high temperature crack initiation life prediction technology for gas turbine hot section components are discussed. In Phase 1 (baseline) effort, low cycle fatigue (LCF) models, using a data base generated for a cast nickel base gas turbine hot section alloy (B1900+Hf), were evaluated for their ability to predict the crack initiation life for relevant creep-fatigue loading conditions and to define data required for determination of model constants. The variables included strain range and rate, mean strain, strain hold times and temperature. None of the models predicted all of the life trends within reasonable data requirements. A Cycle Damage Accumulation (CDA) was therefore developed which follows an exhaustion of material ductility approach. Material ductility is estimated based on observed similarities of deformation structure between fatigue, tensile and creep tests. The cycle damage function is based on total strain range, maximum stress and stress amplitude and includes both time independent and time dependent components. The CDA model accurately predicts all of the trends in creep-fatigue life with loading conditions. In addition, all of the CDA model constants are determinable from rapid cycle, fully reversed fatigue tests and monotonic tensile and/or creep data.

A numerical multi-scale model to predict macroscopic material anisotropy of multi-phase steels from crystal plasticity material definitions

NASA Astrophysics Data System (ADS)

Ravi, Sathish Kumar; Gawad, Jerzy; Seefeldt, Marc; Van Bael, Albert; Roose, Dirk

2017-10-01

A numerical multi-scale model is being developed to predict the anisotropic macroscopic material response of multi-phase steel. The embedded microstructure is given by a meso-scale Representative Volume Element (RVE), which holds the most relevant features like phase distribution, grain orientation, morphology etc., in sufficient detail to describe the multi-phase behavior of the material. A Finite Element (FE) mesh of the RVE is constructed using statistical information from individual phases such as grain size distribution and ODF. The material response of the RVE is obtained for selected loading/deformation modes through numerical FE simulations in Abaqus. For the elasto-plastic response of the individual grains, single crystal plasticity based plastic potential functions are proposed as Abaqus material definitions. The plastic potential functions are derived using the Facet method for individual phases in the microstructure at the level of single grains. The proposed method is a new modeling framework and the results presented in terms of macroscopic flow curves are based on the building blocks of the approach, while the model would eventually facilitate the construction of an anisotropic yield locus of the underlying multi-phase microstructure derived from a crystal plasticity based framework.

Experimental data showing the thermal behavior of a flat roof with phase change material.

PubMed

Tokuç, Ayça; Başaran, Tahsin; Yesügey, S Cengiz

2015-12-01

The selection and configuration of building materials for optimal energy efficiency in a building require some assumptions and models for the thermal behavior of the utilized materials. Although the models for many materials can be considered acceptable for simulation and calculation purposes, the work for modeling the real time behavior of phase change materials is still under development. The data given in this article shows the thermal behavior of a flat roof element with a phase change material (PCM) layer. The temperature and energy given to and taken from the building element are reported. In addition the solid-liquid behavior of the PCM is tracked through images. The resulting thermal behavior of the phase change material is discussed and simulated in [1] A. Tokuç, T. Başaran, S.C. Yesügey, An experimental and numerical investigation on the use of phase change materials in building elements: the case of a flat roof in Istanbul, Build. Energy, vol. 102, 2015, pp. 91-104.

Thermal-mechanical fatigue of high temperature structural materials

NASA Astrophysics Data System (ADS)

Renauld, Mark Leo

Experimental and analytical methods were developed to address the effect of thermal-mechanical strain cycling on high temperature structural materials under uniaxial and biaxial stress states. Two materials were used in the investigation, a nickel-base superalloy of low ductility, IN-738LC and a high ductility material, 316 stainless steel. A uniaxial life prediction model for the IN-738LC material was based on tensile hysteresis energy measured in stabilized, mid-life hysteresis loops. Hold-time effects and temperature cycling were incorporated in the hysteresis energy approach. Crack growth analysis was also included in the model to predict the number of TMF cycles to initiate and grow a fatigue crack through the coating. The nickel-base superalloy, IN-738LC, was primarily tested in out-of-phase (OP) TMF with a temperature range from 482-871sp°C (900-1600sp°F) under continuous and compressive hold-time cycling. IN-738LC fatigue specimens were coated either with an aluminide, NiCoCrAlHfSi overlay or CoNiCrAlY overlay coating on the outer surface of the specimen. Metallurgical failure analysis via optical and scanning electron microscopy, was used to characterize failure behavior of both substrate and coating materials. Type 316 SS was subjected to continuous biaxial strain cycling with an in-phase (IP) TMF loading and a temperature range from 399-621sp°C (750-1150sp°F). As a result, a biaxial TMF life prediction model was proposed on the basis of an extended isothermal fatigue model. The model incorporates a frequency effect and phase factors to assess the different damage mechanisms observed during TMF loading. The model was also applied to biaxial TMF data generated on uncoated IN-738LC.

Dislocation dynamics and crystal plasticity in the phase-field crystal model

NASA Astrophysics Data System (ADS)

Skaugen, Audun; Angheluta, Luiza; Viñals, Jorge

2018-02-01

A phase-field model of a crystalline material is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase-field crystal free energy under weak distortion and show that it obeys the stress-strain relation of linear elasticity. We focus next on dislocations in a two-dimensional hexagonal lattice. They are composite topological defects in the weakly nonlinear amplitude equation expansion of the phase field, with topological charges given by the standard Burgers vector. This allows us to introduce a formal relation between the dislocation velocity and the evolution of the slowly varying amplitudes of the phase field. Standard dissipative dynamics of the phase-field crystal model is shown to determine the velocity of the dislocations. When the amplitude expansion is valid and under additional simplifications, we find that the dislocation velocity is determined by the Peach-Koehler force. As an application, we compute the defect velocity for a dislocation dipole in two setups, pure glide and pure climb, and compare it with the analytical predictions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holder, Aaron M.; Siol, Sebastian; Ndione, Paul F.

Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the criticalmore » composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Furthermore, thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region.« less

Machine learning–enabled identification of material phase transitions based on experimental data: Exploring collective dynamics in ferroelectric relaxors

DOE PAGES

Li, Linglong; Yang, Yaodong; Zhang, Dawei; ...

2018-03-30

Exploration of phase transitions and construction of associated phase diagrams are of fundamental importance for condensed matter physics and materials science alike, and remain the focus of extensive research for both theoretical and experimental studies. For the latter, comprehensive studies involving scattering, thermodynamics, and modeling are typically required. We present a new approach to data mining multiple realizations of collective dynamics, measured through piezoelectric relaxation studies, to identify the onset of a structural phase transition in nanometer-scale volumes, that is, the probed volume of an atomic force microscope tip. Machine learning is used to analyze the multidimensional data sets describingmore » relaxation to voltage and thermal stimuli, producing the temperature-bias phase diagram for a relaxor crystal without the need to measure (or know) the order parameter. The suitability of the approach to determine the phase diagram is shown with simulations based on a two-dimensional Ising model. Finally, these results indicate that machine learning approaches can be used to determine phase transitions in ferroelectrics, providing a general, statistically significant, and robust approach toward determining the presence of critical regimes and phase boundaries.« less

Machine learning–enabled identification of material phase transitions based on experimental data: Exploring collective dynamics in ferroelectric relaxors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Linglong; Yang, Yaodong; Zhang, Dawei

Exploration of phase transitions and construction of associated phase diagrams are of fundamental importance for condensed matter physics and materials science alike, and remain the focus of extensive research for both theoretical and experimental studies. For the latter, comprehensive studies involving scattering, thermodynamics, and modeling are typically required. We present a new approach to data mining multiple realizations of collective dynamics, measured through piezoelectric relaxation studies, to identify the onset of a structural phase transition in nanometer-scale volumes, that is, the probed volume of an atomic force microscope tip. Machine learning is used to analyze the multidimensional data sets describingmore » relaxation to voltage and thermal stimuli, producing the temperature-bias phase diagram for a relaxor crystal without the need to measure (or know) the order parameter. The suitability of the approach to determine the phase diagram is shown with simulations based on a two-dimensional Ising model. Finally, these results indicate that machine learning approaches can be used to determine phase transitions in ferroelectrics, providing a general, statistically significant, and robust approach toward determining the presence of critical regimes and phase boundaries.« less

Modelling of the acid-base properties of natural and synthetic adsorbent materials used for heavy metal removal from aqueous solutions.

PubMed

Pagnanelli, Francesca; Vegliò, Francesco; Toro, Luigi

2004-02-01

In this paper a comparison about kinetic behaviour, acid-base properties and copper removal capacities was carried out between two different adsorbent materials used for heavy metal removal from aqueous solutions: an aminodiacetic chelating resin as commercial product (Lewatit TP207) and a lyophilised bacterial biomass of Sphaerotilus natans. The acid-base properties of a S. natans cell suspension were well described by simplified mechanistic models without electrostatic corrections considering two kinds of weakly acidic active sites. In particular the introduction of two-peak distribution function for the proton affinity constants allows a better representation of the experimental data reproducing the site heterogeneity. A priori knowledge about resin functional groups (aminodiacetic groups) is the base for preliminary simulations of titration curve assuming a Donnan gel structure for the resin phase considered as a concentrated aqueous solution of aminodiacetic acid (ADA). Departures from experimental and simulated data can be interpreted by considering the heterogeneity of the functional groups and the effect of ionic concentration in the resin phase. Two-site continuous model describes adequately the experimental data. Moreover the values of apparent protonation constants (as adjustable parameters found by non-linear regression) are very near to the apparent constants evaluated by a Donnan model assuming the intrinsic constants in resin phase equal to the equilibrium constants in aqueous solution of ADA and considering the amphoteric nature of active sites for the evaluation of counter-ion concentration in the resin phase. Copper removal outlined the strong affinity of the active groups of the resin for this ion in solution compared to the S. natans biomass according to the complexation constants between aminodiacetic and mono-carboxylic groups and copper ions.

Morphological and Electrochemical Characterization of Nanostructured Li 4Ti 5O 12 Electrodes Using Multiple Imaging Mode Synchrotron X-ray Computed Tomography

DOE PAGES

Kashkooli, Ali Ghorbani; Foreman, Evan; Farhad, Siamak; ...

2017-09-21

In this study, synchrotron X-ray computed tomography has been utilized using two different imaging modes, absorption and Zernike phase contrast, to reconstruct the real three-dimensional (3D) morphology of nanostructured Li 4Ti 5O 12 (LTO) electrodes. The morphology of the high atomic number active material has been obtained using the absorption contrast mode, whereas the percolated solid network composed of active material and carbon-doped polymer binder domain (CBD) has been obtained using the Zernike phase contrast mode. The 3D absorption contrast image revealed that some LTO nano-particles tend to agglomerate and form secondary micro-sized particles with varying degrees of sphericity. Themore » tortuosity of electrode’s pore and solid phases were found to have directional dependence, different from Bruggeman’s tortuosity commonly used in macro-homogeneous models. The electrode’s heterogeneous structure was investigated by developing a numerical model to simulate galvanostatic discharge process using the Zernike phase contrast mode. The inclusion of CBD in the Zernike phase contrast results in an integrated percolated network of active material and CBD that is highly suited for continuum modeling. As a result, the simulation results highlight the importance of using the real 3D geometry since the spatial distribution of physical and electrochemical properties have a strong non-uniformity due to microstructural heterogeneities.« less

Cohesive fracture of elastically heterogeneous materials: An integrative modeling and experimental study

NASA Astrophysics Data System (ADS)

Wang, Neng; Xia, Shuman

2017-01-01

A combined modeling and experimental effort is made in this work to examine the cohesive fracture mechanisms of heterogeneous elastic solids. A two-phase laminated composite, which mimics the key microstructural features of many tough engineering and biological materials, is selected as a model material system. Theoretical and finite element analyses with cohesive zone modeling are performed to study the effective fracture resistance of the heterogeneous material associated with unstable crack propagation and arrest. A crack-tip-position controlled algorithm is implemented in the finite element analysis to overcome the inherent instability issues resulting from crack pinning and depinning at local heterogeneities. Systematic parametric studies are carried out to investigate the effects of various material and geometrical parameters, including the modulus mismatch ratio, phase volume fraction, cohesive zone size, and cohesive law shape. Concurrently, a novel stereolithography-based three-dimensional (3D) printing system is developed and used for fabricating heterogeneous test specimens with well-controlled structural and material properties. Fracture testing of the specimens is performed using the tapered double-cantilever beam (TDCB) test method. With optimal material and geometrical parameters, heterogeneous TDCB specimens are shown to exhibit enhanced effective fracture energy and effective fracture toughness than their homogeneous counterparts, which is in good agreement with the modeling predictions. The integrative computational and experimental study presented here provides a fundamental mechanistic understanding of the fracture mechanisms in brittle heterogeneous materials and sheds light on the rational design of tough materials through patterned heterogeneities.

LOW ACTIVATION JOINING OF SIC/SIC COMPOSITES FOR FUSION APPLICATIONS: MODELING DUAL-PHASE MICROSTRUCTURES AND DISSIMILAR MATERIAL JOINTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Henager, Charles H.; Nguyen, Ba Nghiep; Kurtz, Richard J.

2016-03-31

Finite element continuum damage models (FE-CDM) have been developed to simulate and model dual-phase joints and cracked joints for improved analysis of SiC materials in nuclear environments. This report extends the analysis from the last reporting cycle by including results from dual-phase models and from cracked joint models.

Load transfer mechanics between trans-tibial prosthetic socket and residual limb--dynamic effects.

PubMed

Jia, Xiaohong; Zhang, Ming; Lee, Winson C C

2004-09-01

The effects of inertial loads on the interface stresses between trans-tibial residual limb and prosthetic socket were investigated. The motion of the limb and prosthesis was monitored using a Vicon motion analysis system and the ground reaction force was measured by a force platform. Equivalent loads at the knee joint during walking were calculated in two cases with and without consideration of the material inertia. A 3D nonlinear finite element (FE) model based on the actual geometry of residual limb, internal bones and socket liner was developed to study the mechanical interaction between socket and residual limb during walking. To simulate the friction/slip boundary conditions between the skin and liner, automated surface-to-surface contact was used. The prediction results indicated that interface pressure and shear stress had the similar double-peaked waveform shape in stance phase. The average difference in interface stresses between the two cases with and without consideration of inertial forces was 8.4% in stance phase and 20.1% in swing phase. The maximum difference during stance phase is up to 19%. This suggests that it is preferable to consider the material inertia effect in a fully dynamic FE model.

A two-stage optimization model for emergency material reserve layout planning under uncertainty in response to environmental accidents.

PubMed

Liu, Jie; Guo, Liang; Jiang, Jiping; Jiang, Dexun; Liu, Rentao; Wang, Peng

2016-06-05

In the emergency management relevant to pollution accidents, efficiency emergency rescues can be deeply influenced by a reasonable assignment of the available emergency materials to the related risk sources. In this study, a two-stage optimization framework is developed for emergency material reserve layout planning under uncertainty to identify material warehouse locations and emergency material reserve schemes in pre-accident phase coping with potential environmental accidents. This framework is based on an integration of Hierarchical clustering analysis - improved center of gravity (HCA-ICG) model and material warehouse location - emergency material allocation (MWL-EMA) model. First, decision alternatives are generated using HCA-ICG to identify newly-built emergency material warehouses for risk sources which cannot be satisfied by existing ones with a time-effective manner. Second, emergency material reserve planning is obtained using MWL-EMA to make emergency materials be prepared in advance with a cost-effective manner. The optimization framework is then applied to emergency management system planning in Jiangsu province, China. The results demonstrate that the developed framework not only could facilitate material warehouse selection but also effectively provide emergency material for emergency operations in a quick response. Copyright © 2016. Published by Elsevier B.V.

X-ray induced damage observations in ZERODUR mirrors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takacs, P.Z.; Furenlid, K.; Furenlid, L.

1997-07-01

Catastrophic damage has been observed in some ZERODUR mirrors used as first mirrors in two beam lines at the National Synchrotron Light Source (NSLS). Despite the high reflectivity of the coatings used on these mirrors, a significant flux of high energy photons penetrates below the coating and is absorbed in the substrate. Although model calculations indicate that the local temperature does not increase significantly, the authors suspect that over long time periods the absorbed flux produces structural changes in the material, leading to a build-up of surface stress, gross figure changes, and growth of fractures. These changes are probably relatedmore » to the nature of the two-phase glass-ceramic composition of the ZERODUR material. Metal mirrors and single-phase materials do not exhibit such catastrophic damage under similar exposure conditions.« less

Predicting grid-size-dependent fracture strains of DP980 with a microstructure-based post-necking model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, G.; Hu, X. H.; Choi, K. S.

Ductile fracture is a local phenomenon, and it is well established that fracture strain levels depend on both stress triaxiality and the resolution (grid size) of strain measurements. Two-dimensional plane strain post-necking models with different representative volume element (RVE) sizes are used to predict the size-dependent fracture strain of a commercial dual-phase steel, DP980. The models are generated from the actual microstructures, and the individual phase flow properties and literature-based individual phase damage parameters for the Johnson-Cook model are used for ferrite and martensite. A monotonic relationship is predicted: the smaller the model size, the higher the fracture strain. Thus,more » a general framework is developed to quantify the size-dependent fracture strains for multiphase materials. In addition to the RVE sizes, the influences of intrinsic microstructure features, i.e., the flow curve and fracture strains of the two constituent phases, on the predicted fracture strains also are examined. Application of the derived fracture strain versus RVE size relationship is demonstrated with large clearance trimming simulations with different element sizes.« less

Human-climate interaction during the Early Upper Paleolithic: testing the hypothesis of an adaptive shift between the Proto-Aurignacian and the Early Aurignacian.

PubMed

Banks, William E; d'Errico, Francesco; Zilhão, João

2013-01-01

The Aurignacian technocomplex comprises a succession of culturally distinct phases. Between its first two subdivisions, the Proto-Aurignacian and the Early Aurignacian, we see a shift from single to separate reduction sequences for blade and bladelet production, the appearance of split-based antler points, and a number of other changes in stone tool typology and technology as well as in symbolic material culture. Bayesian modeling of available (14)C determinations, conducted within the framework of this study, indicates that these material culture changes are coincident with abrupt and marked climatic changes. The Proto-Aurignacian occurs during an interval (ca. 41.5-39.9 k cal BP) of relative climatic amelioration, Greenland Interstadials (GI) 10 and 9, punctuated by a short cold stadial. The Early Aurignacian (ca. 39.8-37.9 k cal BP) predominantly falls within the climatic phase known as Heinrich Stadial (HS) 4, and its end overlaps with the beginning of GI 8, the former being predominantly characterized by cold and dry conditions across the European continent. We use eco-cultural niche modeling to quantitatively evaluate whether these shifts in material culture are correlated with environmental variability and, if so, whether the ecological niches exploited by human populations shifted accordingly. We employ genetic algorithm (GARP) and maximum entropy (Maxent) techniques to estimate the ecological niches exploited by humans (i.e., eco-cultural niches) during these two phases of the Aurignacian. Partial receiver operating characteristic analyses are used to evaluate niche variability between the two phases. Results indicate that the changes in material culture between the Proto-Aurignacian and the Early Aurignacian are associated with an expansion of the ecological niche. These shifts in both the eco-cultural niche and material culture are interpreted to represent an adaptive response to the relative deterioration of environmental conditions at the onset of HS4. Copyright © 2012 Elsevier Ltd. All rights reserved.

Equilibrium, metastability, and hysteresis in a model spin-crossover material with nearest-neighbor antiferromagnetic-like and long-range ferromagnetic-like interactions

DOE PAGES

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji; ...

2016-02-16

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean- field method for a simplified model of a spin-crossovermaterialwith a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S = 1/2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley ( equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shapedmore » regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. As a result, we believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.« less

Phase Transitions in Model Active Systems

NASA Astrophysics Data System (ADS)

Redner, Gabriel S.

The amazing collective behaviors of active systems such as bird flocks, schools of fish, and colonies of microorganisms have long amazed scientists and laypeople alike. Understanding the physics of such systems is challenging due to their far-from-equilibrium dynamics, as well as the extreme diversity in their ingredients, relevant time- and length-scales, and emergent phenomenology. To make progress, one can categorize active systems by the symmetries of their constituent particles, as well as how activity is expressed. In this work, we examine two categories of active systems, and explore their phase behavior in detail. First, we study systems of self-propelled spherical particles moving in two dimensions. Despite the absence of an aligning interaction, this system displays complex emergent dynamics, including phase separation into a dense active solid and dilute gas. Using simulations and analytic modeling, we quantify the phase diagram and separation kinetics. We show that this nonequilibrium phase transition is analogous to an equilibrium vapor-liquid system, with binodal and spinodal curves and a critical point. We also characterize the dense active solid phase, a unique material which exhibits the structural signatures of a crystalline solid near the crystal-hexatic transition point, as well as anomalous dynamics including superdiffusive motion on intermediate timescales. We also explore the role of interparticle attraction in this system. We demonstrate that attraction drastically changes the phase diagram, which contains two distinct phase-separated regions and is reentrant as a function of propulsion speed. We interpret this complex situation with a simple kinetic model, which builds from the observed microdynamics of individual particles to a full description of the macroscopic phase behavior. We also study active nematics, liquid crystals driven out of equilibrium by energy-dissipating active stresses. The equilibrium nematic state is unstable in these materials, leading to beautiful and surprising behaviors including the spontaneous generation of topological defect pairs which stream through the system and later annihilate, yielding a complex, seemingly chaotic dynamical steady-state. Here, we describe the emergence of order from this chaos in the form of previously unknown broken-symmetry phases in which the topological defects themselves undergo orientational ordering. We have identified these defect-ordered phases in two realizations of an active nematic: first, a suspension of extensile bundles of microtubules and molecular motor proteins, and second, a computational model of extending hard rods. We will describe the defect-stabilized phases that manifest in these systems, our current understanding of their origins, and discuss whether such phases may be a general feature of extensile active nematics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakano, Yuki; Matsui, Tetsuo; Ishima, Takumi

We study the three-dimensional bosonic t-J model, that is, the t-J model of 'bosonic electrons' at finite temperatures. This model describes a system of an isotropic antiferromagnet with doped bosonic holes and is closely related to systems of two-component bosons in an optical lattice. The bosonic 'electron' operator B{sub x{sigma}} at the site x with a two-component spin {sigma}(=1,2) is treated as a hard-core boson operator and represented by a composite of two slave particles: a spinon described by a Schwinger boson (CP{sup 1} boson) z{sub x}{sigma} and a holon described by a hard-core-boson field {phi}{sub x} as B{sub x}{sigma}={phi}{submore » x}{sup {dagger}}z{sub x}{sigma}. By means of Monte Carlo simulations of this bosonic t-J model, we study its phase structure and the possible phenomena like appearance of antiferromagnetic long-range order, Bose-Einstein condensation, phase separation, etc. Obtained results show that the bosonic t-J model has a phase diagram that suggests some interesting implications for high-temperature superconducting materials.« less

A hybrid phenomenological model for ferroelectroelastic ceramics. Part II: Morphotropic PZT ceramics

NASA Astrophysics Data System (ADS)

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

2016-10-01

In this part II of a two part series, the rate-independent hybrid phenomenological constitutive model introduced in part I is modified to account for the material behavior of morphotropic lead zirconate titanate ceramics (PZT ceramics). The modifications are based on a discussion of the available literature results regarding the micro-structure of these materials. In particular, a monoclinic phase and a highly simplified representation of the hierarchical structure of micro-domains and nano-domains observed experimentally are incorporated into the model. It is shown that experimental data for the commercially available morphotropic PZT material PIC151 (PI Ceramic GmbH, Lederhose, Germany) can be reproduced and predicted based on the modified hybrid model.

Code-to-Code Comparison, and Material Response Modeling of Stardust and MSL using PATO and FIAT

NASA Technical Reports Server (NTRS)

Omidy, Ali D.; Panerai, Francesco; Martin, Alexandre; Lachaud, Jean R.; Cozmuta, Ioana; Mansour, Nagi N.

2015-01-01

This report provides a code-to-code comparison between PATO, a recently developed high fidelity material response code, and FIAT, NASA's legacy code for ablation response modeling. The goal is to demonstrates that FIAT and PATO generate the same results when using the same models. Test cases of increasing complexity are used, from both arc-jet testing and flight experiment. When using the exact same physical models, material properties and boundary conditions, the two codes give results that are within 2% of errors. The minor discrepancy is attributed to the inclusion of the gas phase heat capacity (cp) in the energy equation in PATO, and not in FIAT.

A multiscale microstructural approach to ductile-phase toughened tungsten for plasma-facing materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Ba Nghiep; Henager, Jr., Charles H.; Overman, Nicole R.

Increasing fracture toughness and modifying the ductile-brittle transition temperature of a tungsten-alloy relative to pure tungsten has been shown to be feasible by ductile-phase toughening (DPT) of tungsten for future plasma-facing materials for fusion energy. In DPT, a ductile phase is included in a brittle tungsten matrix to increase the overall work of fracture for the material. This research models the deformation behavior of DPT tungsten materials, such as tungsten-copper composites, using a multiscale modeling approach that involves a microstructural dual-phase (copper-tungsten) region of interest where the constituent phases are finely discretized and are described by a continuum damage mechanicsmore » model. Large deformation, damage, and fracture are allowed to occur and are modeled in a region that is connected to adjacent homogenized elastic regions to form a macroscopic structure, such as a test specimen. The present paper illustrates this multiscale modeling approach to analyze unnotched and single-edge notched (SENB) tungsten-copper composite specimens subjected to three-point bending. The predicted load-displacement responses and crack propagation patterns are compared to the corresponding experimental results to validate the model. Furthermore, such models may help design future DPT composite configurations for fusion materials, including volume fractions of ductile phase and microstructural optimization.« less

A multiscale microstructural approach to ductile-phase toughened tungsten for plasma-facing materials

DOE PAGES

Nguyen, Ba Nghiep; Henager, Jr., Charles H.; Overman, Nicole R.; ...

2018-05-23

Increasing fracture toughness and modifying the ductile-brittle transition temperature of a tungsten-alloy relative to pure tungsten has been shown to be feasible by ductile-phase toughening (DPT) of tungsten for future plasma-facing materials for fusion energy. In DPT, a ductile phase is included in a brittle tungsten matrix to increase the overall work of fracture for the material. This research models the deformation behavior of DPT tungsten materials, such as tungsten-copper composites, using a multiscale modeling approach that involves a microstructural dual-phase (copper-tungsten) region of interest where the constituent phases are finely discretized and are described by a continuum damage mechanicsmore » model. Large deformation, damage, and fracture are allowed to occur and are modeled in a region that is connected to adjacent homogenized elastic regions to form a macroscopic structure, such as a test specimen. The present paper illustrates this multiscale modeling approach to analyze unnotched and single-edge notched (SENB) tungsten-copper composite specimens subjected to three-point bending. The predicted load-displacement responses and crack propagation patterns are compared to the corresponding experimental results to validate the model. Furthermore, such models may help design future DPT composite configurations for fusion materials, including volume fractions of ductile phase and microstructural optimization.« less

interThermalPhaseChangeFoam-A framework for two-phase flow simulations with thermally driven phase change

NASA Astrophysics Data System (ADS)

Nabil, Mahdi; Rattner, Alexander S.

The volume-of-fluid (VOF) approach is a mature technique for simulating two-phase flows. However, VOF simulation of phase-change heat transfer is still in its infancy. Multiple closure formulations have been proposed in the literature, each suited to different applications. While these have enabled significant research advances, few implementations are publicly available, actively maintained, or inter-operable. Here, a VOF solver is presented (interThermalPhaseChangeFoam), which incorporates an extensible framework for phase-change heat transfer modeling, enabling simulation of diverse phenomena in a single environment. The solver employs object oriented OpenFOAM library features, including Run-Time-Type-Identification to enable rapid implementation and run-time selection of phase change and surface tension force models. The solver is packaged with multiple phase change and surface tension closure models, adapted and refined from earlier studies. This code has previously been applied to study wavy film condensation, Taylor flow evaporation, nucleate boiling, and dropwise condensation. Tutorial cases are provided for simulation of horizontal film condensation, smooth and wavy falling film condensation, nucleate boiling, and bubble condensation. Validation and grid sensitivity studies, interfacial transport models, effects of spurious currents from surface tension models, effects of artificial heat transfer due to numerical factors, and parallel scaling performance are described in detail in the Supplemental Material (see Appendix A). By incorporating the framework and demonstration cases into a single environment, users can rapidly apply the solver to study phase-change processes of interest.

Numerical and Experimental Analysis on Inorganic Phase Change Material Usage in Construction

NASA Astrophysics Data System (ADS)

Muthuvel, S.; Saravanasankar, S.; Sudhakarapandian, R.; Muthukannan, M.

2014-12-01

This work demonstrates the significance of Phase Change Material (PCM) in the construction of working sheds and product storage magazines in fireworks industries to maintain less temperature variation by passive cooling. The inorganic PCM, namely Calcium Chloride Hexahydrate (CCH) is selected in this study. First, the performance of two models with inbuilt CCH was analysed, using computational fluid dynamics. A significant change in the variation of inner wall temperature was observed, particularly during the working hours. This is mainly due to passive cooling, where the heat transfer from the surroundings to the room is partially used for the phase change from solid to liquid. The experiment was carried out by constructing two models, one with PCM packed in hollow brick walls and roof, and the other one as a conventional construction. The experimental results show that the temperature of the room got significantly reduced up to 7 °C. The experimental analysis results had good agreement with the numerical analysis results, and this reveals the advantage of the PCM in the fireworks industry construction.

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.

Predicting grid-size-dependent fracture strains of DP980 with a microstructure-based post-necking model

DOE PAGES

Cheng, G.; Hu, X. H.; Choi, K. S.; ...

2017-07-08

Ductile fracture is a local phenomenon, and it is well established that fracture strain levels depend on both stress triaxiality and the resolution (grid size) of strain measurements. Two-dimensional plane strain post-necking models with different model sizes are used in this paper to predict the grid-size-dependent fracture strain of a commercial dual-phase steel, DP980. The models are generated from the actual microstructures, and the individual phase flow properties and literature-based individual phase damage parameters for the Johnson–Cook model are used for ferrite and martensite. A monotonic relationship is predicted: the smaller the model size, the higher the fracture strain. Thus,more » a general framework is developed to quantify the grid-size-dependent fracture strains for multiphase materials. In addition to the grid-size dependency, the influences of intrinsic microstructure features, i.e., the flow curve and fracture strains of the two constituent phases, on the predicted fracture strains also are examined. Finally, application of the derived fracture strain versus model size relationship is demonstrated with large clearance trimming simulations with different element sizes.« less

Predicting grid-size-dependent fracture strains of DP980 with a microstructure-based post-necking model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, G.; Hu, X. H.; Choi, K. S.

Ductile fracture is a local phenomenon, and it is well established that fracture strain levels depend on both stress triaxiality and the resolution (grid size) of strain measurements. Two-dimensional plane strain post-necking models with different model sizes are used in this paper to predict the grid-size-dependent fracture strain of a commercial dual-phase steel, DP980. The models are generated from the actual microstructures, and the individual phase flow properties and literature-based individual phase damage parameters for the Johnson–Cook model are used for ferrite and martensite. A monotonic relationship is predicted: the smaller the model size, the higher the fracture strain. Thus,more » a general framework is developed to quantify the grid-size-dependent fracture strains for multiphase materials. In addition to the grid-size dependency, the influences of intrinsic microstructure features, i.e., the flow curve and fracture strains of the two constituent phases, on the predicted fracture strains also are examined. Finally, application of the derived fracture strain versus model size relationship is demonstrated with large clearance trimming simulations with different element sizes.« less

Lifelong modelling of properties for materials with technological memory

NASA Astrophysics Data System (ADS)

Falaleev, AP; Meshkov, VV; Vetrogon, AA; Ogrizkov, SV; Shymchenko, AV

2016-10-01

An investigation of real automobile parts produced from dual phase steel during standard periods of life cycle is presented, which considers such processes as stamping, exploitation, automobile accident, and further repair. The development of the phenomenological model of the mechanical properties of such parts was based on the two surface plastic theory of Chaboche. As a consequence of the composite structure of dual phase steel, it was shown that local mechanical properties of parts produced from this material change significantly their during their life cycle, depending on accumulated plastic deformations and thermal treatments. Such mechanical property changes have a considerable impact on the accuracy of the computer modelling of automobile behaviour. The most significant errors of modelling were obtained at the critical operating conditions, such as crashes and accidents. The model developed takes into account the kinematics (Bauschinger effect), isotropic hardening, non-linear elastic steel behaviour and changes caused by the thermal treatment. Using finite element analysis, the model allows the evaluation of the passive safety of a repaired car body, and enables increased restoration accuracy following an accident. The model was confirmed experimentally for parts produced from dual phase steel DP780.

Destruction of Energetic Materials in Supercritical Water

DTIC Science & Technology

2002-06-25

PHASE BEHAVIOR UNDER HYDROTHERMAL PROCESSING CONDITIONS...172 E. MODELING TOOLS FOR SOLVATION FREE ENERGIES IN HYDROTHERMAL SYSTEMS...potential equations of state of hydrothermal solutions. Figure 25 shows a schematic of the transient grating experiment. In this experiment, two laser

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lim, Hojun; Owen, Steven J.; Abdeljawad, Fadi F.

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

Understanding dislocation mechanics at the mesoscale using phase field dislocation dynamics

PubMed Central

Hunter, A.

2016-01-01

In this paper, we discuss the formulation, recent developments and findings obtained from a mesoscale mechanics technique called phase field dislocation dynamics (PFDD). We begin by presenting recent advancements made in modelling face-centred cubic materials, such as integration with atomic-scale simulations to account for partial dislocations. We discuss calculations that help in understanding grain size effects on transitions from full to partial dislocation-mediated slip behaviour and deformation twinning. Finally, we present recent extensions of the PFDD framework to alternative crystal structures, such as body-centred cubic metals, and two-phase materials, including free surfaces, voids and bi-metallic crystals. With several examples we demonstrate that the PFDD model is a powerful and versatile method that can bridge the length and time scales between atomistic and continuum-scale methods, providing a much needed understanding of deformation mechanisms in the mesoscale regime. PMID:27002063

Why the apparent order of bimolecular recombination in blend organic solar cells can be larger than two: A topological consideration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nenashev, A. V.; Dvurechenskii, A. V.; Novosibirsk State University, 630090 Novosibirsk

2016-07-18

The apparent order δ of non-geminate recombination higher than δ = 2 has been evidenced in numerous experiments on organic bulk heterojunction (BHJ) structures intensively studied for photovoltaic applications. This feature is claimed puzzling, since the rate of the bimolecular recombination in organic BHJ systems is proportional to the product of the concentrations of recombining electrons and holes and therefore the reaction order δ = 2 is expected. In organic BHJ structures, electrons and holes are confined to two different material phases: electrons to the acceptor material (usually a fullerene derivative) while holes to the donor phase (usually a polymer). The non-geminatemore » recombination of charge carriers can therefore happen only at the interfaces between the two phases. Considering a simple geometrical model of the BHJ system, we show that the apparent order of recombination can deviate from δ = 2 due solely to the topological structure of the system.« less

Effects of Phase Transformations and Dynamic Material Strength on Hydrodynamic Instability Evolution in Metals

NASA Astrophysics Data System (ADS)

Opie, Saul

Hydrodynamic phenomena such as the Rayleigh-Taylor (RT) and Richtmyer-Meshkov (RM) instabilities can be described by exponential/linear growth of surface perturbations at a bimaterial interface when subjected to constant/impulsive acceleration. A challenge in designing systems to mitigate or exploit these effects is the lack of accurate material models at large dynamic strain rates and pressures. In particular, little stress-strain constitutive information at large strain rates and pressures is available for transient material phases formed at high pressures, and the continuum effect the phase transformation process has on the instability evolution. In this work, a phase-aware isotropic strength model is developed and partially validated with a novel RM-based instability experiment in addition to existing data from the literature. With the validated material model additional simulations are performed to provide insight into to the role that robust material constitutive behavior (e.g., pressure, temperature, rate dependence) has on RM instability and how RM instability experiments can be used to characterize and validated expected material behavior. For phase aware materials, particularly iron in this work, the simulations predict a strong dependence on the Atwood number that single phase materials do not have. At Atwood numbers close to unity, and pressures in the high pressure stability region, the high pressure phase dominates the RM evolution. However, at Atwood numbers close to negative one, the RM evolution is only weakly affected by the high-pressure phase even for shocks well above the phase transformation threshold. In addition to RM evolution this work looks at the closely related shock front perturbation evolution. Existing analytical models for isentropic processes in gases and liquids are modified for metal equation of states and plastic behavior for the first time. It is found that the presence of a volume collapsing phase transformation with increased pressure causes shock front perturbations to decay sooner, while plastic strength has the opposite effect which is significantly different from the effect viscosity has. These results suggest additional experimental setups to validate material models, or relevant material parameters that can be optimized for system design objectives, e.g., minimize feed through perturbations in inertial confinement fusion capsules.

Phase diagrams and free-energy landscapes for model spin-crossover materials with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions

NASA Astrophysics Data System (ADS)

Chan, C. H.; Brown, G.; Rikvold, P. A.

2017-11-01

We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions) [P. A. Rikvold et al., Phys. Rev. B 93, 064109 (2016), 10.1103/PhysRevB.93.064109]. The results are obtained by a recently introduced, macroscopically constrained Wang-Landau Monte Carlo simulation method [Phys. Rev. E 95, 053302 (2017), 10.1103/PhysRevE.95.053302]. The method's computational efficiency enables calculation of thermodynamic quantities for a wide range of temperatures, applied fields, and long-range interaction strengths. For long-range interactions of intermediate strength, tricritical points in the phase diagrams are replaced by pairs of critical end points and mean-field critical points that give rise to horn-shaped regions of metastability. The corresponding free-energy landscapes offer insights into the nature of asymmetric, multiple hysteresis loops that have been experimentally observed in spin-crossover materials characterized by competing short-range interactions and long-range elastic interactions.

Spray and High-Pressure Flow Computations in the National Combustion Code (NCC) Improved

NASA Technical Reports Server (NTRS)

Raju, Manthena S.

2002-01-01

Sprays occur in a wide variety of industrial and power applications and in materials processing. A liquid spray is a two-phase flow with a gas as the continuous phase and a liquid as the dispersed phase in the form of droplets or ligaments. The interactions between the two phases--which are coupled through exchanges of mass, momentum, and energy--can occur in different ways at disparate time and length scales involving various thermal, mass, and fluid dynamic factors. An understanding of the flow, combustion, and thermal properties of a rapidly vaporizing spray requires careful modeling of the ratecontrolling processes associated with turbulent transport, mixing, chemical kinetics, evaporation, and spreading rates of the spray, among many other factors. With the aim of developing an efficient solution procedure for use in multidimensional combustor modeling, researchers at the NASA Glenn Research Center have advanced the state-of-the-art in spray computations in several important ways.

BOOK REVIEW: Heterogeneous Materials I and Heterogeneous Materials II

NASA Astrophysics Data System (ADS)

Knowles, K. M.

2004-02-01

In these two volumes the author provides a comprehensive survey of the various mathematically-based models used in the research literature to predict the mechanical, thermal and electrical properties of hetereogeneous materials, i.e., materials containing two or more phases such as fibre-reinforced polymers, cast iron and porous ceramic kiln furniture. Volume I covers linear properties such as linear dielectric constant, effective electrical conductivity and elastic moduli, while Volume II covers nonlinear properties, fracture and atomistic and multiscale modelling. Where appropriate, particular attention is paid to the use of fractal geometry and percolation theory in describing the structure and properties of these materials. The books are advanced level texts reflecting the research interests of the author which will be of significant interest to research scientists working at the forefront of the areas covered by the books. Others working more generally in the field\

Verification and Validation of EnergyPlus Phase Change Material Model for Opaque Wall Assemblies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tabares-Velasco, P. C.; Christensen, C.; Bianchi, M.

2012-08-01

Phase change materials (PCMs) represent a technology that may reduce peak loads and HVAC energy consumption in buildings. A few building energy simulation programs have the capability to simulate PCMs, but their accuracy has not been completely tested. This study shows the procedure used to verify and validate the PCM model in EnergyPlus using a similar approach as dictated by ASHRAE Standard 140, which consists of analytical verification, comparative testing, and empirical validation. This process was valuable, as two bugs were identified and fixed in the PCM model, and version 7.1 of EnergyPlus will have a validated PCM model. Preliminarymore » results using whole-building energy analysis show that careful analysis should be done when designing PCMs in homes, as their thermal performance depends on several variables such as PCM properties and location in the building envelope.« less

Multi-GPU hybrid programming accelerated three-dimensional phase-field model in binary alloy

NASA Astrophysics Data System (ADS)

Zhu, Changsheng; Liu, Jieqiong; Zhu, Mingfang; Feng, Li

2018-03-01

In the process of dendritic growth simulation, the computational efficiency and the problem scales have extremely important influence on simulation efficiency of three-dimensional phase-field model. Thus, seeking for high performance calculation method to improve the computational efficiency and to expand the problem scales has a great significance to the research of microstructure of the material. A high performance calculation method based on MPI+CUDA hybrid programming model is introduced. Multi-GPU is used to implement quantitative numerical simulations of three-dimensional phase-field model in binary alloy under the condition of multi-physical processes coupling. The acceleration effect of different GPU nodes on different calculation scales is explored. On the foundation of multi-GPU calculation model that has been introduced, two optimization schemes, Non-blocking communication optimization and overlap of MPI and GPU computing optimization, are proposed. The results of two optimization schemes and basic multi-GPU model are compared. The calculation results show that the use of multi-GPU calculation model can improve the computational efficiency of three-dimensional phase-field obviously, which is 13 times to single GPU, and the problem scales have been expanded to 8193. The feasibility of two optimization schemes is shown, and the overlap of MPI and GPU computing optimization has better performance, which is 1.7 times to basic multi-GPU model, when 21 GPUs are used.

Reducing mechanical cross-coupling in phased array transducers using stop band material as backing

NASA Astrophysics Data System (ADS)

Henneberg, J.; Gerlach, A.; Storck, H.; Cebulla, H.; Marburg, S.

2018-06-01

Phased array transducers are widely used for acoustic imaging and surround sensing applications. A major design challenge is the achievement of low mechanical cross-coupling between the single transducer elements. Cross-coupling induces a loss of imaging resolution. In this work, the mechanical cross-coupling between acoustic transducers is investigated for a generic model. The model contains a common backing with two bending elements bonded on top. The dimensions of the backing are small; thus, wave reflections on the backing edges have to be considered. This is different to other researches. The operating frequency in the generic model is set to a low kHz range. Low operating frequencies are typical for surround sensing applications. The influence of the backing on cross-coupling is investigated numerically. In order to reduce mechanical cross-coupling a stop band material is designed. It is shown numerically that a reduction in mechanical cross-coupling can be achieved by using stop band material as backing. The effect is validated with experimental testing.

Modelling of Imbibition Phenomena in Fluid Flow through Heterogeneous Inclined Porous Media with different porous materials

NASA Astrophysics Data System (ADS)

Patel, Hardik S.; Meher, Ramakanta

2017-12-01

In this paper, the counter - current imbibition phenomenon is discussed in an inclined heterogeneous porous media with the consideration of two types of porous materials like volcanic sand and fine sand. Adomian decomposition method is applied to find the saturation of wetting phase and the recovery rate of the reservoir. Finally, a simulation result is developed to study the saturation of wetting phase and the optimum recovery rate of reservoir with the choices of some interesting parametric values. This problem has a great importance in the field of oil recovery process.

A statistical mechanical model of economics

NASA Astrophysics Data System (ADS)

Lubbers, Nicholas Edward Williams

Statistical mechanics pursues low-dimensional descriptions of systems with a very large number of degrees of freedom. I explore this theme in two contexts. The main body of this dissertation explores and extends the Yard Sale Model (YSM) of economic transactions using a combination of simulations and theory. The YSM is a simple interacting model for wealth distributions which has the potential to explain the empirical observation of Pareto distributions of wealth. I develop the link between wealth condensation and the breakdown of ergodicity due to nonlinear diffusion effects which are analogous to the geometric random walk. Using this, I develop a deterministic effective theory of wealth transfer in the YSM that is useful for explaining many quantitative results. I introduce various forms of growth to the model, paying attention to the effect of growth on wealth condensation, inequality, and ergodicity. Arithmetic growth is found to partially break condensation, and geometric growth is found to completely break condensation. Further generalizations of geometric growth with growth in- equality show that the system is divided into two phases by a tipping point in the inequality parameter. The tipping point marks the line between systems which are ergodic and systems which exhibit wealth condensation. I explore generalizations of the YSM transaction scheme to arbitrary betting functions to develop notions of universality in YSM-like models. I find that wealth vi condensation is universal to a large class of models which can be divided into two phases. The first exhibits slow, power-law condensation dynamics, and the second exhibits fast, finite-time condensation dynamics. I find that the YSM, which exhibits exponential dynamics, is the critical, self-similar model which marks the dividing line between the two phases. The final chapter develops a low-dimensional approach to materials microstructure quantification. Modern materials design harnesses complex microstructure effects to develop high-performance materials, but general microstructure quantification is an unsolved problem. Motivated by statistical physics, I envision microstructure as a low-dimensional manifold, and construct this manifold by leveraging multiple machine learning approaches including transfer learning, dimensionality reduction, and computer vision breakthroughs with convolutional neural networks.

Mesoscale Phase Field Modeling of Glass Strengthening Under Triaxial Compression

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yulan; Sun, Xin

2015-09-28

Recent hydraulic bomb and confined sleeve tests on transparent armor glass materials such as borosilicate glass and soda-lime glass showed that the glass strength was a function of confinement pressure. The measured stress-strain relation is not a straight line as most brittle materials behave under little or no confinement. Moreover, borosilicate glass exhibited a stronger compressive strength when compared to soda-lime glass, even though soda-lime has higher bulk and shear moduli as well as apparent yield strength. To better understand these experimental findings, a mesoscale phase field model is developed to simulate the nonlinear stress versus strain behaviors under confinementmore » by considering heterogeneity formation under triaxial compression and the energy barrier of a micro shear banding event (referred to as pseudo-slip hereafter) in the amorphous glass. With calibrated modeling parameters, the simulation results demonstrate that the developed phase field model can quantitatively predict the pressure-dependent strength, and it can also explain the difference between the two types of glasses from the perspective of energy barrier associated with a pseudo-slip event.« less

Effect of a Diffusion Zone on Fatigue Crack Propagation in Layered FGMs

NASA Astrophysics Data System (ADS)

Hauber, Brett; Brockman, Robert; Paulino, Glaucio

2008-02-01

Research into functionally graded materials (FGMs) has led to advances in our ability to analyze cracks. However, two prominent aspects remain relatively unexplored: 1) development and validation of modeling methods for fatigue crack propagation in FGMs, and 2) experimental validation of stress intensity models in engineered materials such as two phase monolithic and graded materials. This work addresses some of these problems for a limited set of conditions, material systems (e.g., Ti/TiB), and material gradients. Numerical analyses are conducted for single edge notch bend (SENB) specimens. Stress intensity factors are computed using the specialized finite element code I-Franc (Illinois Fracture Analysis Code), which is tailored for both homogeneous and graded materials, as well as Franc2DL and ABAQUS. Crack extension is considered by means of specified crack increments, together with fatigue evaluations to predict crack propagation life. Results will be used to determine linear material gradient parameters that are significant for prediction of fatigue crack growth behavior.

Observations and implications of liquid–liquid phase separation at high relative humidities in secondary organic material produced by α-pinene ozonolysis without inorganic salts

DOE PAGES

Renbaum-Wolff, Lindsay; Song, Mijung; Marcolli, Claudia; ...

2016-07-01

Particles consisting of secondary organic material (SOM) are abundant in the atmosphere. In order to predict the role of these particles in climate, visibility and atmospheric chemistry, information on particle phase state (i.e., single liquid, two liquids and solid) is needed. Our paper focuses on the phase state of SOM particles free of inorganic salts produced by the ozonolysis of α-pinene. Phase transitions were investigated in the laboratory using optical microscopy and theoretically using a thermodynamic model at 290 K and for relative humidities ranging from < 0.5 to 100%. In the laboratory studies, a single phase was observed frommore » 0 to 95% relative humidity (RH) while two liquid phases were observed above 95% RH. For increasing RH, the mechanism of liquid–liquid phase separation (LLPS) was spinodal decomposition. The RH range over which two liquid phases were observed did not depend on the direction of RH change. In the modeling studies, the SOM took up very little water and was a single organic-rich phase at low RH values. At high RH, the SOM underwent LLPS to form an organic-rich phase and a water-rich phase, consistent with the laboratory studies. The presence of LLPS at high RH values can have consequences for the cloud condensation nuclei (CCN) activity of SOM particles. In the simulated Köhler curves for SOM particles, two local maxima were observed. Depending on the composition of the SOM, the first or second maximum can determine the critical supersaturation for activation. Recently researchers have observed inconsistencies between measured CCN properties of SOM particles and hygroscopic growth measured below water saturation (i.e., hygroscopic parameters measured below water saturation were inconsistent with hygroscopic parameters measured above water saturation). Furthermore, the work presented here illustrates that such inconsistencies are expected for systems with LLPS when the water uptake at subsaturated conditions represents the hygroscopicity of an organic-rich phase while the barrier for CCN activation can be determined by the second maximum in the Köhler curve when the particles are water rich.« less

Numerical analysis of laser ablation using the axisymmetric two-temperature model

NASA Astrophysics Data System (ADS)

Dziatkiewicz, Jolanta; Majchrzak, Ewa

2018-01-01

Laser ablation of the axisymmetric micro-domain is analyzed. To describe the thermal processes occurring in the micro-domain the two-temperature hyperbolic model supplemented by the boundary and initial conditions is used. This model takes into account the phase changes of material (solid-liquid and liquid-vapour) and the ablation process. At the stage of numerical computations the finite difference method with staggered grid is used. In the final part the results of computations are shown.

A design handbook for phase change thermal control and energy storage devices. [selected paraffins

NASA Technical Reports Server (NTRS)

Humphries, W. R.; Griggs, E. I.

1977-01-01

Comprehensive survey is given of the thermal aspects of phase change material devices. Fundamental mechanisms of heat transfer within the phase change device are discussed. Performance in zero-g and one-g fields are examined as it relates to such a device. Computer models for phase change materials, with metal fillers, undergoing conductive and convective processes are detailed. Using these models, extensive parametric data are presented for a hypothetical configuration with a rectangular phase change housing, using straight fins as the filler, and paraffin as the phase change material. These data are generated over a range of realistic sizes, material properties, and thermal boundary conditions. A number of illustrative examples are given to demonstrate use of the parametric data. Also, a complete listing of phase change material property data are reproduced herein as an aid to the reader.

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.

Criteria for predicting the formation of single-phase high-entropy alloys

DOE PAGES

Troparevsky, M Claudia; Morris, James R..; Kent, Paul R.; ...

2015-03-15

High entropy alloys constitute a new class of materials whose very existence poses fundamental questions. Originally thought to be stabilized by the large entropy of mixing, these alloys have attracted attention due to their potential applications, yet no model capable of robustly predicting which combinations of elements will form a single-phase currently exists. Here we propose a model that, through the use of high-throughput computation of the enthalpies of formation of binary compounds, is able to confirm all known high-entropy alloys while rejecting similar alloys that are known to form multiple phases. Despite the increasing entropy, our model predicts thatmore » the number of potential single-phase multicomponent alloys decreases with an increasing number of components: out of more than two million possible 7-component alloys considered, fewer than twenty single-phase alloys are likely.« less

Low Activation Joining of SiC/SiC Composites for Fusion Applications: Thermomechanical Modeling of Dual-Phase Microstructures and Dissimilar Material Joints

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Ba Nghiep; Henager, Charles H.; Kurtz, Richard J.

2016-09-30

Finite element (FE) continuum damage mechanics (CDM) models have been developed to simulate and model dual-phase joints and cracked joints for improved analysis of SiC materials in nuclear environments. This report extends the analysis from the last reporting cycle by including preliminary thermomechanical analyses of cracked joints and implementation of dual-phase damage models.

Simplified method to solve sound transmission through structures lined with elastic porous material.

PubMed

Lee, J H; Kim, J

2001-11-01

An approximate analysis method is developed to calculate sound transmission through structures lined with porous material. Because the porous material has both the solid phase and fluid phase, three wave components exist in the material, which makes the related analysis very complicated. The main idea in developing the approximate method is very simple: modeling the porous material using only the strongest of the three waves, which in effect idealizes the material as an equivalent fluid. The analysis procedure has to be conducted in two steps. In the first step, sound transmission through a flat double panel with a porous liner of infinite extents, which has the same cross sectional construction as the actual structure, is solved based on the full theory and the strongest wave component is identified. In the second step sound transmission through the actual structure is solved modeling the porous material as an equivalent fluid while using the actual geometry of the structure. The development and validation of the method are discussed in detail. As an application example, the transmission loss through double walled cylindrical shells with a porous core is calculated utilizing the simplified method.

Phase Field Modeling of Microstructure Development in Microgravity

NASA Technical Reports Server (NTRS)

Dantzig, Jonathan A.; Goldenfeld, Nigel

2001-01-01

This newly funded project seeks to extend our NASA-sponsored project on modeling of dendritic microstructures to facilitate collaboration between our research group and those of other NASA investigators. In our ongoing program, we have applied advanced computational techniques to study microstructural evolution in dendritic solidification, for both pure isolated dendrites and directionally solidified alloys. This work has enabled us to compute dendritic microstructures using both realistic material parameters and experimentally relevant processing conditions, thus allowing for the first time direct comparison of phase field computations with laboratory observations. This work has been well received by the materials science and physics communities, and has led to several opportunities for collaboration with scientists working on experimental investigations of pattern selection and segregation in solidification. While we have been able to pursue these collaborations to a limited extent, with some important findings, this project focuses specifically on those collaborations. We have two target collaborations: with Prof. Glicksman's group working on the Isothermal Dendritic Growth Experiment (IDGE), and with Prof. Poirier's group studying directional solidification in Pb-Sb alloys. These two space experiments match well with our two thrusts in modeling, one for pure materials, as in the IDGE, and the other directional solidification. Such collaboration will benefit all of the research groups involved, and will provide for rapid dissemination of the results of our work where it will have significant impact.

A Comprehensive Careers Cluster Curriculum Model. Health Occupations Cluster Curriculum Project and Health-Care Aide Curriculum Project.

ERIC Educational Resources Information Center

Bortz, Richard F.

To prepare learning materials for health careers programs at the secondary level, the developmental phase of two curriculum projects--the Health Occupations Cluster Curriculum Project and Health-Care Aide Curriculum Project--utilized a model which incorporated a key factor analysis technique. Entitled "A Comprehensive Careers Cluster Curriculum…

A Study on Phase Changes of Heterogeneous Composite Materials

NASA Astrophysics Data System (ADS)

Hirasawa, Yoshio; Saito, Akio; Takegoshi, Eisyun

In this study, a phase change process in heterogeneous composite materials which consist of water and coiled copper wires as conductive solid is investigated by four kinds of typical calculation models : 1) model-1 in which the effective thermal conductivity of the composite material is used, 2) model-2 in which a fin metal acts for many conductive solids, 3) model-3 in which the effective thermal conductivities between nodes are estimated and three-dimensional calculation is performed, 4) model-4 proposed by authors in the previous paper in which effective thermal conductivity is not needed. Consequently, model-1 showed the phase change rate considerably lower than the experimental results. Model-2 gave the larger amount of the phase change rate. Model-3 agreed well with the experiment in the case of small coil diameter and relatively large Vd. Model-4 showed a very well agreement with the experiment in the range of this study.

Modeling Code Is Helping Cleveland Develop New Products

NASA Technical Reports Server (NTRS)

1998-01-01

Master Builders, Inc., is a 350-person company in Cleveland, Ohio, that develops and markets specialty chemicals for the construction industry. Developing new products involves creating many potential samples and running numerous tests to characterize the samples' performance. Company engineers enlisted NASA's help to replace cumbersome physical testing with computer modeling of the samples' behavior. Since the NASA Lewis Research Center's Structures Division develops mathematical models and associated computation tools to analyze the deformation and failure of composite materials, its researchers began a two-phase effort to modify Lewis' Integrated Composite Analyzer (ICAN) software for Master Builders' use. Phase I has been completed, and Master Builders is pleased with the results. The company is now working to begin implementation of Phase II.

Stripe order in the underdoped region of the two-dimensional Hubbard model

NASA Astrophysics Data System (ADS)

Zheng, Bo-Xiao; Chung, Chia-Min; Corboz, Philippe; Ehlers, Georg; Qin, Ming-Pu; Noack, Reinhard M.; Shi, Hao; White, Steven R.; Zhang, Shiwei; Chan, Garnet Kin-Lic

2017-12-01

Competing inhomogeneous orders are a central feature of correlated electron materials, including the high-temperature superconductors. The two-dimensional Hubbard model serves as the canonical microscopic physical model for such systems. Multiple orders have been proposed in the underdoped part of the phase diagram, which corresponds to a regime of maximum numerical difficulty. By combining the latest numerical methods in exhaustive simulations, we uncover the ordering in the underdoped ground state. We find a stripe order that has a highly compressible wavelength on an energy scale of a few kelvin, with wavelength fluctuations coupled to pairing order. The favored filled stripe order is different from that seen in real materials. Our results demonstrate the power of modern numerical methods to solve microscopic models, even in challenging settings.

Oxygen Release Induced Chemomechanical Breakdown of Layered Cathode Materials

DOE PAGES

Mu, Linqin; Lin, Ruoqian; Xu, Rong; ...

2018-04-18

Chemical and mechanical properties interplay on the nanometric scale and collectively govern the functionalities of battery materials. Understanding the relationship between the two can inform the design of battery materials with optimal chemomechanical properties for long-life lithium batteries. Herein, we report a mechanism of nanoscale mechanical breakdown in layered oxide cathode materials, originating from oxygen release at high states of charge under thermal abuse conditions. Here, we observe that the mechanical breakdown of charged Li 1-xNi 0.4Mn 0.4Co 0.2O 2 materials proceeds via a two-step pathway involving intergranular and intragranular crack formation. Owing to the oxygen release, sporadic phase transformationsmore » from the layered structure to the spinel and/or rocksalt structures introduce local stress, which initiates microcracks along grain boundaries and ultimately leads to the detachment of primary particles; i.e., intergranular crack formation. Furthermore, intragranular cracks (pores and exfoliations) form, likely due to the accumulation of oxygen vacancies and continuous phase transformations at the surfaces of primary particles. Finally, finite element modeling confirms our experimental observation that the crack formation is attributable to formation of oxygen vacancies, oxygen release, and phase transformations. This study is designed to directly observe the chemomechanical behavior of layered oxide cathode materials and provides a chemical basis for strengthening primary and secondary particles by stabilizing the oxygen anions in the lattice.« less

Oxygen Release Induced Chemomechanical Breakdown of Layered Cathode Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mu, Linqin; Lin, Ruoqian; Xu, Rong

Chemical and mechanical properties interplay on the nanometric scale and collectively govern the functionalities of battery materials. Understanding the relationship between the two can inform the design of battery materials with optimal chemomechanical properties for long-life lithium batteries. Herein, we report a mechanism of nanoscale mechanical breakdown in layered oxide cathode materials, originating from oxygen release at high states of charge under thermal abuse conditions. Here, we observe that the mechanical breakdown of charged Li 1-xNi 0.4Mn 0.4Co 0.2O 2 materials proceeds via a two-step pathway involving intergranular and intragranular crack formation. Owing to the oxygen release, sporadic phase transformationsmore » from the layered structure to the spinel and/or rocksalt structures introduce local stress, which initiates microcracks along grain boundaries and ultimately leads to the detachment of primary particles; i.e., intergranular crack formation. Furthermore, intragranular cracks (pores and exfoliations) form, likely due to the accumulation of oxygen vacancies and continuous phase transformations at the surfaces of primary particles. Finally, finite element modeling confirms our experimental observation that the crack formation is attributable to formation of oxygen vacancies, oxygen release, and phase transformations. This study is designed to directly observe the chemomechanical behavior of layered oxide cathode materials and provides a chemical basis for strengthening primary and secondary particles by stabilizing the oxygen anions in the lattice.« less

Modeling the Gas Dynamics Environment in a Subscale Solid Rocket Test Motor

NASA Technical Reports Server (NTRS)

Eaton, Andrew M.; Ewing, Mark E.; Bailey, Kirk M.; McCool, Alex (Technical Monitor)

2001-01-01

Subscale test motors are often used for the evaluation of solid rocket motor component materials such as internal insulation. These motors are useful for characterizing insulation performance behavior, screening insulation material candidates and obtaining material thermal and ablative property design data. One of the primary challenges associated with using subscale motors however, is the uncertainty involved when extrapolating the results to full-scale motor conditions. These uncertainties are related to differences in such phenomena as turbulent flow behavior and boundary layer development, propellant particle interactions with the wall, insulation off-gas mixing and thermochemical reactions with the bulk flow, radiation levels, material response to the local environment, and other anomalous flow conditions. In addition to the need for better understanding of physical mechanisms, there is also a need to better understand how to best simulate these phenomena using numerical modeling approaches such as computational fluid dynamics (CFD). To better understand and model interactions between major phenomena in a subscale test motor, a numerical study of the internal flow environment of a representative motor was performed. Simulation of the environment included not only gas dynamics, but two-phase flow modeling of entrained alumina particles like those found in an aluminized propellant, and offgassing from wall surfaces similar to an ablating insulation material. This work represents a starting point for establishing the internal environment of a subscale test motor using comprehensive modeling techniques, and lays the groundwork for improving the understanding of the applicability of subscale test data to full-scale motors. It was found that grid resolution, and inclusion of phenomena in addition to gas dynamics, such as two-phase and multi-component gas composition are all important factors that can effect the overall flow field predictions.

A Course in... Topics in Random Media.

ERIC Educational Resources Information Center

Glandt, Eduardo D.

1988-01-01

Describes an engineering course for graduate study in random media. Summarizes random media as bulk properties of ordered and disordered two-phase materials. Gives course outline for one semester. Topics include: disordered systems, microstructure determination, survey of models, connectivity, and effective properties. (MVL)

Tuning the ferroelectric-to-paraelectric transition temperature and dipole orientation of group-IV monochalcogenide monolayers

NASA Astrophysics Data System (ADS)

Barraza-Lopez, Salvador; Kaloni, Thaneshwor P.; Poudel, Shiva P.; Kumar, Pradeep

2018-01-01

Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains absent, and the following points are established through ab initio molecular dynamics and 2D discrete clock models here: Group-IV monochalcogenide (GeSe, SnSe, SnTe,...) monolayers have four degenerate structural ground states, and a phase transition from a threefold coordinated onto a fivefold coordinated structure takes place at finite temperature. On unstrained samples, this phase transition requires lattice parameters to evolve freely. A fundamental energy scale J permits understanding this transition, and numerical results indicate a transition temperature Tc of about 1.41 J . Numerical data provides a relation among the experimental (rhombic) parameter 〈Δ α 〉 [Chang et al., Science 353, 274 (2016), 10.1126/science.aad8609] and T of the form 〈Δ α 〉 =Δ α (T =0 ) (1-T /Tc)β , with a critical exponent β ≃1 /3 that coincides with experiment. It is also shown that 〈Δ α 〉 is temperature independent in another theoretical work [Fei et al., Phys. Rev. Lett. 117, 097601 (2016), 10.1103/PhysRevLett.117.097601], and thus incompatible with experiment. Tc and the orientation of the in-plane intrinsic electric dipole can be controlled by moderate uniaxial tensile strain, and a modified discrete clock model describes the transition on strained samples qualitatively. An analysis of out-of-plane fluctuations and a discussion of the need for van der Waals corrections to describe these materials are given too. These results provide an experimentally compatible framework to understand structural phase transitions in 2D materials and their effects on material properties.

Role of phase instabilities in the early response of bulk fused silica during laser-induced breakdown

NASA Astrophysics Data System (ADS)

Demange, P.; Negres, R. A.; Raman, R. N.; Colvin, J. D.; Demos, S. G.

2011-08-01

We report on the experimental and hydrocode modeling investigation of the early material response to localized energy deposition via nanosecond laser pulses in bulk fused silica. A time-resolved microscope system was used to acquire transient images with adequate spatial and temporal resolution to resolve the material behavior from the onset of the process. These images revealed a high-pressure shock front propagating at twice the speed of sound at ambient conditions and bounding a region of modified material at delays up to one nanosecond. Hydrocode simulations matching the experimental conditions were also performed and indicated initial pressures of ˜40 GPa and temperatures of ˜1 eV at the absorption region. Both the simulations and the image data show a clear boundary between distinct material phases, a hot plasma and solid silica, with a suggestion that growth of perturbations at the Rayleigh-Taylor unstable interface between the two phases is the seed mechanism for the growth of cracks into the stressed solid.

Quantifying the Pathway and Predicting Spontaneous Emulsification during Material Exchange in a Two Phase Liquid System.

PubMed

Spooner, Stephen; Rahnama, Alireza; Warnett, Jason M; Williams, Mark A; Li, Zushu; Sridhar, Seetharaman

2017-10-30

Kinetic restriction of a thermodynamically favourable equilibrium is a common theme in materials processing. The interfacial instability in systems where rate of material exchange is far greater than the mass transfer through respective bulk phases is of specific interest when tracking the transient interfacial area, a parameter integral to short processing times for productivity streamlining in all manufacturing where interfacial reaction occurs. This is even more pertinent in high-temperature systems for energy and cost savings. Here the quantified physical pathway of interfacial area change due to material exchange in liquid metal-molten oxide systems is presented. In addition the predicted growth regime and emulsification behaviour in relation to interfacial tension as modelled using phase-field methodology is shown. The observed in-situ emulsification behaviour links quantitatively the geometry of perturbations as a validation method for the development of simulating the phenomena. Thus a method is presented to both predict and engineer the formation of micro emulsions to a desired specification.

Two phase flow and heat transfer in porous beds under variable body forces, part 2

NASA Technical Reports Server (NTRS)

Evers, J. L.; Henry, H. R.

1969-01-01

Analytical and experimental investigations of a pilot model of a channel for the study of two-phase flow under low or zero gravity are presented. The formulation of dimensionless parameters to indicate the relative magnitude of the effects of capillarity, gravity, pressure gradient, viscosity, and inertia is described. The investigation is based on the principal equations of fluid mechanics and thermodynamics. Techniques were investigated by using a laser velocimeter for measuring point velocities of the fluid within the porous material without disturbing the flow.

Single-layer model to predict the source/sink behavior of diffusion-controlled building materials.

PubMed

Kumar, Deept; Little, John C

2003-09-01

Building materials may act as both sources of and sinks forvolatile organic compounds (VOCs) in indoor air. A strategy to characterize the rate of absorption and desorption of VOCs by diffusion-controlled building materials is validated. A previously developed model that predicts mass transfer between a flat slab of material and the well-mixed air within a chamber or room is extended. The generalized model allows a nonuniform initial material-phase concentration and a transient influent gas-phase concentration to be simultaneously considered. An analytical solution to the more general model is developed. Experimental data are obtained by placing samples of vinyl flooring inside a small stainless steel chamber and exposing them to absorption/desorption cycles of n-dodecane and phenol. Measured values for the material-air partition coefficient and the material-phase diffusion coefficient were obtained previously in a series of completely independent experiments. The a priori model predictions are in close agreement with the observed experimental data.

Computational cost of two alternative formulations of Cahn-Hilliard equations

NASA Astrophysics Data System (ADS)

Paszyński, Maciej; Gurgul, Grzegorz; Łoś, Marcin; Szeliga, Danuta

2018-05-01

In this paper we propose two formulations of Cahn-Hilliard equations, which have several applications in cancer growth modeling and material science phase-field simulations. The first formulation uses one C4 partial differential equations (PDEs) the second one uses two C2 PDEs. Finally, we compare the computational costs of direct solvers for both formulations, using the refined isogeometric analysis (rIGA) approach.

Tight-Binding Study of Polarons in Two-Dimensional Systems: Implications for Organic Field-Effect Transistor Materials

NASA Astrophysics Data System (ADS)

Lei, Jie

2011-03-01

In order to understand the electronic and transport properties of organic field-effect transistor (FET) materials, we theoretically studied the polarons in two-dimensional systems using a tight-binding model with the Holstein type and Su--Schrieffer--Heeger type electron--lattice couplings. By numerical calculations, it was found that a carrier accepts four kinds of localization, which are named the point polaron, two-dimensional polaron, one-dimensional polaron, and the extended state. The degree of localization is sensitive to the following parameters in the model: the strength and type of electron--lattice couplings, and the signs and relative magnitudes of transfer integrals. When a parameter set for a single-crystal phase of pentacene is applied within the Holstein model, a considerably delocalized hole polaron is found, consistent with the bandlike transport mechanism.

Nonreciprocal quantum Hall devices with driven edge magnetoplasmons in two-dimensional materials

NASA Astrophysics Data System (ADS)

Bosco, S.; DiVincenzo, D. P.

2017-05-01

We develop a theory that describes the response of nonreciprocal devices employing two-dimensional materials in the quantum Hall regime capacitively coupled to external electrodes. As the conduction in these devices is understood to be associated to the edge magnetoplasmons (EMPs), we first investigate the EMP problem by using the linear response theory in the random phase approximation. Our model can incorporate several cases that were often treated on different grounds in literature. In particular, we analyze plasmonic excitations supported by a smooth and sharp confining potential in a two-dimensional electron gas, and in monolayer graphene, and we point out the similarities and differences in these materials. We also account for a general time-dependent external drive applied to the system. Finally, we describe the behavior of a nonreciprocal quantum Hall device: the response contains additional resonant features, which were not foreseen from previous models.

General theoretical description of angle-resolved photoemission spectroscopy of van der Waals structures

NASA Astrophysics Data System (ADS)

Amorim, B.

2018-04-01

We develop a general theory to model the angle-resolved photoemission spectroscopy (ARPES) of commensurate and incommensurate van der Waals (vdW) structures, formed by lattice mismatched and/or misaligned stacked layers of two-dimensional materials. The present theory is based on a tight-binding description of the structure and the concept of generalized umklapp processes, going beyond previous descriptions of ARPES in incommensurate vdW structures, which are based on continuous, low-energy models, being limited to structures with small lattice mismatch/misalignment. As applications of the general formalism, we study the ARPES bands and constant energy maps for two structures: twisted bilayer graphene and twisted bilayer MoS2. The present theory should be useful in correctly interpreting experimental results of ARPES of vdW structures and other systems displaying competition between different periodicities, such as two-dimensional materials weakly coupled to a substrate and materials with density wave phases.

A trans-phase granular continuum relation and its use in simulation

NASA Astrophysics Data System (ADS)

Kamrin, Ken; Dunatunga, Sachith; Askari, Hesam

The ability to model a large granular system as a continuum would offer tremendous benefits in computation time compared to discrete particle methods. However, two infamous problems arise in the pursuit of this vision: (i) the constitutive relation for granular materials is still unclear and hotly debated, and (ii) a model and corresponding numerical method must wear ``many hats'' as, in general circumstances, it must be able to capture and accurately represent the material as it crosses through its collisional, dense-flowing, and solid-like states. Here we present a minimal trans-phase model, merging an elastic response beneath a fictional yield criterion, a mu(I) rheology for liquid-like flow above the static yield criterion, and a disconnection rule to model separation of the grains into a low-temperature gas. We simulate our model with a meshless method (in high strain/mixing cases) and the finite-element method. It is able to match experimental data in many geometries, including collapsing columns, impact on granular beds, draining silos, and granular drag problems.

Fundamental incorporation of the density change during melting of a confined phase change material

NASA Astrophysics Data System (ADS)

Hernández, Ernesto M.; Otero, José A.

2018-02-01

The modeling of thermal diffusion processes taking place in a phase change material presents a challenge when the dynamics of the phase transition is coupled to the mechanical properties of the container. Thermo-mechanical models have been developed by several authors, however, it will be shown that these models only explain the phase transition dynamics at low pressures when the density of each phase experiences negligible changes. In our proposal, a new energy-mass balance equation at the interface is derived and found to be a consequence of mass conservation. The density change experienced in each phase is predicted by the proposed formulation of the problem. Numerical and semi-analytical solutions to the proposed model are presented for an example on a high temperature phase change material. The solutions to the models presented by other authors are observed to be well-behaved close to the isobaric limit. However, compared to the results obtained from our model, the change in the fusion temperature, latent heat, and absolute pressure is found to be greatly overestimated by other proposals when the phase transition is studied close to the isochoric regime.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coker, Eric Nicholas; Rodriguez, Mark A.; Ambrosini, Andrea

Hydrogen and carbon monoxide may be produced using solar-thermal energy in two-stage reactions of water and carbon dioxide, respectively, over certain metal oxide materials. The most active materials observed experimentally for these processes are complex mixtures of ferrite and zirconia based solids, and it is not clear how far the ferrites, the zirconia, or a solid solution between the two participate in the change of oxidation state during the cycling. Identification of the key phases in the redox material that enable splitting is of paramount importance to developing a working model of the materials. A three-pronged approach was adopted here:more » computer modeling to determine thermodynamically favorable materials compositions, bench reactor testing to evaluate materials’ performance, and in-situ characterization of reactive materials to follow phase changes and identify the phases active for splitting. For the characterization and performance evaluation thrusts, cobalt ferrites were prepared by co-precipitation followed by annealing at 1400 °C. An in-situ X-ray diffraction capability was developed and tested, allowing phase monitoring in real time during thermochemical redox cycling. Key observations made for an un-supported cobalt ferrite include: 1) ferrite phases partially reduce to wustite upon heating to 1400 °C in helium; 2) exposing the material to air at 1100 °C causes immediate re-oxidation; 3) the re-oxidized material may be thermally reduced at 1400 °C under inert; 4) exposure of a reduced material to CO 2 results in gradual re-oxidation at 1100 °C, but minimization of background O 2-levels is essential; 5) even after several redox cycles, the lattice parameters of the ferrites remain constant, indicating that irreversible phase separation does not occur, at least over the first five cycles; 6) substituting chemical (hydrogen) reduction for thermal reduction resulted in formation of a CoFe metallic alloy. Materials were also evaluated for their CO 2-splitting performance in bench reactor systems utilizing chemical reduction in place of thermal reduction. These tests lead to the following general conclusions: 1) despite over-reduction of the cobalt ferrite phase to CoFe alloy on chemical reduction, splitting of CO 2 still occurs; 2) the kinetics of chemical reduction follow the sequence: un-supported < ZrO 2-supported < yttria-stabilized ZrO 2 (YSZ)-supported ferrite; 3) ferrite/YSZ re-oxidizes faster than ferrite/ZrO 2 under CO 2 in the range 400 – 700 °C. The temperature and pressure regimes in which the thermal reduction and water-splitting steps are thermodynamically favorable in terms of the enthalpy and entropy of oxide reduction, were determined. These metrics represent a useful design goal for any proposed water-splitting cycle. Applying this theoretical framework to available thermodynamic data, it was shown that none of the 105 binary oxide redox couples that were screened possess both energetically favorable reduction and oxidation steps. However, several driving forces, including low pressure and a large positive solid-state entropy of reduction of the oxide, have the potential to enable thermodynamically-favored two-step cycles.« less

Thermomechanical properties of polyurethane shape memory polymer-experiment and modelling

NASA Astrophysics Data System (ADS)

Pieczyska, E. A.; Maj, M.; Kowalczyk-Gajewska, K.; Staszczak, M.; Gradys, A.; Majewski, M.; Cristea, M.; Tobushi, H.; Hayashi, S.

2015-04-01

In this paper extensive research on the polyurethane shape memory polymer (PU-SMP) is reported, including its structure analysis, our experimental investigation of its thermomechanical properties and its modelling. The influence of the effects of thermomechanical couplings on the SMP behaviour during tension at room temperature is studied using a fast and sensitive infrared camera. It is shown that the thermomechanical behaviour of the SMP significantly depends on the strain rate: at a higher strain rate higher stress and temperature values are obtained. This indicates that an increase of the strain rate leads to activation of different deformation mechanisms at the micro-scale, along with reorientation and alignment of the molecular chains. Furthermore, influence of temperature on the SMP’s mechanical behaviour is studied. It is observed during the loading in a thermal chamber that at the temperature 20 °C below the glass transition temperature (Tg) the PU-SMP strengthens about six times compared to the material above Tg but does not exhibit the shape recovery. A finite-strain constitutive model is formulated, where the SMP is described as a two-phase material composed of a hyperelastic rubbery phase and elastic-viscoplastic glassy phase. The volume content of phases is governed by the current temperature. Finally, model predictions are compared with the experimental results.

Level 3 material characterization of NARC HRPF, HRHU, HRHF, and HRPU

NASA Technical Reports Server (NTRS)

Tobias, Mark E.

1993-01-01

The North American Rayon Corporation (NARC) precursor was developed, qualified, and characterized for Space Shuttle nozzle carbon-cloth phenolic ablative materials in three distinct phases. The characterization phase includes thermal and structural material property analysis and comparisons. This report documents the thermal and structural material property characterization performed by Southern Research Institute (SRI) on the two NARC baseline and two crossover materials.

Characterization of various two-phase materials based on thermal conductivity using modified transient plane source method

NASA Astrophysics Data System (ADS)

Jayachandran, S.; Prithiviraajan, R. N.; Reddy, K. S.

2017-07-01

This paper presents the thermal conductivity of various two-phase materials using modified transient plane source (MTPS) technique. The values are determined by using commercially available C-Therm TCi apparatus. It is specially designed for testing of low to high thermal conductivity materials in the range of 0.02 to 100 Wm-1K-1 within a temperature range of 223-473 K. The results obtained for the two-phase materials (solids, powders and liquids) are having an accuracy better than 5%. The transient method is one of the easiest and less time consuming method to determine the thermal conductivity of the materials compared to steady state methods.

Electromagnetic characterization of photo-definable ferrite loaded polymers and their applications in micro-rectangular coaxial phase shifters

NASA Astrophysics Data System (ADS)

Sholiyi, Olusegun Samuel

As the demand for smaller size, lighter weight, lower loss and cost of communications transmit and receive (T/R) modules increases, there is an urgent need to focus investigation to the major subsystem or components that can improve these parameters. Phase shifters contribute greatly to the cost of T/R modules, and thus this research investigation examines a new way to reduce the weight and cost by miniaturizing the phaser design. Characterization of hexaferrite powders compatible with the sequential multilayer micro-fabrication technology and numerical simulations of a novel rectangular micro-coaxial phase shifter are investigated. This effort aims to integrate ferrite material into a rectangular micro-coaxial waveguide at Ka-band using electromagnetic finite element numerical tools. The proposed technique exploits rectangular coaxial waveguide with a symmetrically placed inner signal conductor inside an outer conductor connected to the ground. Strontium ferrite-SU8 composite is used as an anisotropic material of choice in the modelled design. Numerical modeling is employed using High Frequency Structure Simulator, HFSS, a 3-D full wave electromagnetic solver for analyzing the performance of the device. Two model structures were designed for reciprocal and non-reciprocal applications. The first model (Model A) produced a tunable phase shift of almost 60 degrees /cm across 0 to 400 kA/m applied field and at 1800 Gauss. In model B, a non-reciprocal phase shift performance of 20 degrees /cm from a reference phase of 24 degrees at 0 A/m was realized at the same saturation magnetization. A return loss better than 20 dB and an insertion loss less than 1.5 dB were obtained for both models.

Cutting Modeling of Hybrid CFRP/Ti Composite with Induced Damage Analysis

PubMed Central

Xu, Jinyang; El Mansori, Mohamed

2016-01-01

In hybrid carbon fiber reinforced polymer (CFRP)/Ti machining, the bi-material interface is the weakest region vulnerable to severe damage formation when the tool cutting from one phase to another phase and vice versa. The interface delamination as well as the composite-phase damage is the most serious failure dominating the bi-material machining. In this paper, an original finite element (FE) model was developed to inspect the key mechanisms governing the induced damage formation when cutting this multi-phase material. The hybrid composite model was constructed by establishing three disparate physical constituents, i.e., the Ti phase, the interface, and the CFRP phase. Different constitutive laws and damage criteria were implemented to build up the entire cutting behavior of the bi-material system. The developed orthogonal cutting (OC) model aims to characterize the dynamic mechanisms of interface delamination formation and the affected interface zone (AIZ). Special focus was made on the quantitative analyses of the parametric effects on the interface delamination and composite-phase damage. The numerical results highlighted the pivotal role of AIZ in affecting the formation of interface delamination, and the significant impacts of feed rate and cutting speed on delamination extent and fiber/matrix failure. PMID:28787824

Quantum Magnetism Applied to the Iron-Pnictides and Rare Earth Pyrochlores

NASA Astrophysics Data System (ADS)

Applegate, Ryan

This dissertation presents computational studies of two families of magnetic materials of significant current interest. The iron pnictides are new high temperature superconductors with interesting parent compound antiferromagnetism. The rare earth pyrochlore material Yb2Ti2O7 is a candidate quantum spin ice. The magnetic and structural phases of individual iron pnictides have both many common features and material specific differences. In an attempt to unify these behaviors as instances of a larger theoretical picture, we use Monte Carlo simulations of a two-dimensional Hamiltonian with coupled Heisenberg-spin and Ising-orbital degrees of freedom. We introduce spin-space and single-ion anisotropies and study the finite temperature transitions in our model. We develop a phase diagram and propose that the interplay of spin and orbital physics in the presence of anisotropy could explain how material details affect the transitions of the pnictide materials. Nuclear magnetic resonance (NMR) can study magnetic materials via the hyperfine interaction and the coupling between the nuclear moment and the field produced by the samples local moment environment. Recent measurements suggest that Zn doped BaFe2As2 may have quantum fluctuations about the striped phase that produce a distribution of fields at As nuclear sites. The non-magnetic ion Zn replaces Fe and can be treated as an impurity which can be studied by a zero-temperature Ising Series expansion method. We propose a Heisenberg-like J1a-J 1b-J2 model which has small ferromagnetic exchanges along the b axis and strong antiferromagnetic exchanges along the a axis. In our impurity model we find that the magnetic moments are everywhere reduced by quantum fluctuations, except on the nearest neighbor site in the AFM direction. We suggest that the presented impurity model may provide an explanation for the experimental measurements. Based on a recently proposed quantum spin ice model, we use numerical linked cluster (NLC) expansions to study thermodynamic properties of Yb 2Ti2O7. We show that high field fitting of inelastic neutron scattering experiments is an excellent method in determining the exchange constants of these materials. We calculate the heat capacity, entropy and magnetization as a function of temperature and field along a few high symmetry field directions. We compare our theoretical predictions to experiments and find remarkable agreement. These studies highlight the importance of localized model Hamiltonians in understanding magnetic properties of complex materials.

Phase change based cooling for high burst mode heat loads with temperature regulation above the phase change temperature

DOEpatents

The United States of America as represented by the United States Department of Energy

2009-12-15

An apparatus and method for transferring thermal energy from a heat load is disclosed. In particular, use of a phase change material and specific flow designs enables cooling with temperature regulation well above the fusion temperature of the phase change material for medium and high heat loads from devices operated intermittently (in burst mode). Exemplary heat loads include burst mode lasers and laser diodes, flight avionics, and high power space instruments. Thermal energy is transferred from the heat load to liquid phase change material from a phase change material reservoir. The liquid phase change material is split into two flows. Thermal energy is transferred from the first flow via a phase change material heat sink. The second flow bypasses the phase change material heat sink and joins with liquid phase change material exiting from the phase change material heat sink. The combined liquid phase change material is returned to the liquid phase change material reservoir. The ratio of bypass flow to flow into the phase change material heat sink can be varied to adjust the temperature of the liquid phase change material returned to the liquid phase change material reservoir. Varying the flowrate and temperature of the liquid phase change material presented to the heat load determines the magnitude of thermal energy transferred from the heat load.

Hazardous Materials Routing Study Phase II: Analysis of Hazardous Materials Truck Routes in Proximity to the Dallas Central Business District

DOT National Transportation Integrated Search

1985-10-01

This report summarizes the findings from the second phase of a two-part analysis of hazardous materials truck routes in the Dallas-Fort Worth area. Phase II of this study analyzes the risk of transporting hazardous materials on freeways and arterial ...

Evaluation of elastomers as gasket materials in pneumatic and hydraulic systems

NASA Technical Reports Server (NTRS)

Bright, C. W.; Lockhart, B. J.

1972-01-01

In the search for superior materials from which to make gaskets for pneumatic and hydraulic systems, promising materials were selected and tested. The testing was conducted in two phases. Those materials that passed the tests of Phase 1 were tested in Phase 2, and categorized in the order of preference.

Crystal plasticity analysis of stress partitioning mechanisms and their microstructural dependence in advanced steels

DOE PAGES

Pu, Chao; Gao, Yanfei

2015-01-23

Two-phase advanced steels contain an optimized combination of high yield strength and large elongation strain at failure, as a result of stress partitioning between a hard phase (martensite) and a ductile phase (ferrite or austenite). Provided with strong interfaces between the constituent phases, the failure in the brittle martensite phase will be delayed by the surrounding geometric constraints, while the rule of mixture will dictate a large strength of the composite. To this end, the microstructural design of these composites is imperative especially in terms of the stress partitioning mechanisms among the constituent phases. Based on the characteristic microstructures ofmore » dual phase and multilayered steels, two polycrystalline aggregate models are constructed to simulate the microscopic lattice strain evolution of these materials during uniaxial tensile tests. By comparing the lattice strain evolution from crystal plasticity finite element simulations with advanced in situ diffraction measurements in literature, this study investigates the correlations between the material microstructure and the micromechanical interactions on the intergranular and interphase levels. Finally, it is found that although the applied stress will be ultimately accommodated by the hard phase and hard grain families, the sequence of the stress partitioning on grain and phase levels can be altered by microstructural designs. Implications of these findings on delaying localized failure are also discussed.« less

Overview of the Tusas Code for Simulation of Dendritic Solidification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trainer, Amelia J.; Newman, Christopher Kyle; Francois, Marianne M.

2016-01-07

The aim of this project is to conduct a parametric investigation into the modeling of two dimensional dendrite solidification, using the phase field model. Specifically, we use the Tusas code, which is for coupled heat and phase-field simulation of dendritic solidification. Dendritic solidification, which may occur in the presence of an unstable solidification interface, results in treelike microstructures that often grow perpendicular to the rest of the growth front. The interface may become unstable if the enthalpy of the solid material is less than that of the liquid material, or if the solute is less soluble in solid than itmore » is in liquid, potentially causing a partition [1]. A key motivation behind this research is that a broadened understanding of phase-field formulation and microstructural developments can be utilized for macroscopic simulations of phase change. This may be directly implemented as a part of the Telluride project at Los Alamos National Laboratory (LANL), through which a computational additive manufacturing simulation tool is being developed, ultimately to become part of the Advanced Simulation and Computing Program within the U.S. Department of Energy [2].« less

Quantum spin Hall phase in 2D trigonal lattice

PubMed Central

Wang, Z. F.; Jin, Kyung-Hwan; Liu, Feng

2016-01-01

The quantum spin Hall (QSH) phase is an exotic phenomena in condensed-matter physics. Here we show that a minimal basis of three orbitals (s, px, py) is required to produce a QSH phase via nearest-neighbour hopping in a two-dimensional trigonal lattice. Tight-binding model analyses and calculations show that the QSH phase arises from a spin–orbit coupling (SOC)-induced s–p band inversion or p–p bandgap opening at Brillouin zone centre (Γ point), whose topological phase diagram is mapped out in the parameter space of orbital energy and SOC. Remarkably, based on first-principles calculations, this exact model of QSH phase is shown to be realizable in an experimental system of Au/GaAs(111) surface with an SOC gap of ∼73 meV, facilitating the possible room-temperature measurement. Our results will extend the search for substrate supported QSH materials to new lattice and orbital types. PMID:27599580

In Situ X-ray Diffraction Studies of Li(sub x)Mn(sub 2)O(sub 4) Cathode Materials by Synchrotron X-ray Radiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, X. Q.; Sun, X.; Lee, S. J.

In Situ x-ray diffraction studies on Li{sub x}Mn{sub 2}O{sub 4} spinel cathode materials during charge-discharge cycles were carried out by using a synchrotron as x-ray source. Lithium rich (x = 1.03-1.06) spinel materials obtained from two different sources were studied. Three cubic phases with different lattice constants were observed during charge-discharge cycles in all the samples when a Sufficiently low charge-discharge rate (C/10) was used. There are two regions of two-phase coexistence between these three phases, indicating that both phase transitions are first order. The separation of the Bragg peaks representing these three phases varies from sample to sample andmore » also depends on the charge-discharge rate. These results show that the de-intercalation of lithium in lithium-rich spinel cathode materials proceeds through a series of phase transitions from a lithium-rich phase to a lithium-poor phase and finally to a {lambda}-MnO{sub 2} like cubic phase, rather than through a continuous lattice constant contraction in a single phase.« less

Atomic structure and pressure-induced phase transformations in a phase-change alloy

NASA Astrophysics Data System (ADS)

Xu, Ming

Phase-change materials exist in at least two phases under the ambient condition. One is the amorphous state and another is crystalline phase. These two phases have vastly different physical properties, such as electrical conductivity, optical reflectivity, mass density, thermal conductivity, etc. The distinct physical properties and the fast transformation between amorphous and crystalline phases render these materials the ability to store information. For example, the DVD and the Blue-ray discs take advantage of the optical reflectivity contrast, and the newly developed solid-state memories make use of the large conductivity difference. In addition, both the amorphous and crystalline phases in phase-change memories (PCMs) are very stable at room temperature, and they are easy to be scaled up in the production of devices with large storage density. All these features make phase-change materials the ideal candidates for the next-generation memories. Despite of the fast development of these new memory materials in industry, many fundamental physics problems underlying these interesting materials are still not fully resolved. This thesis is aiming at solving some of the key issues in phase-change materials. Most of phase-change materials are composed of Ge-Sb-Te constituents. Among all these Ge-Sb-Te based materials, Ge2Sb2Te5 (GST) has the best performance and has been frequently studied as a prototypical phase-change material. The first and foremost issue is the structure of the two functioning phases. In this thesis, we investigate the unique atomic structure and bonding nature of amorphous GST (a-GST) and crystalline GST ( c-GST), using ab initio tools and X-ray diffraction (XRD) methods. Their local structures and bonding scenarios are then analyzed using electronic structure calculations. In order to gain insight into the fast phase transformation mechanism, we also carried out a series of high-pressure experiments on GST. Several new polymorphs and their transformations have been revealed under high pressure via in situ XRD and in situ electrical resistivity measurements. The mechanisms of the structural and property changes have been uncovered via ab initio molecular dynamics simulations.

Multi-phase-field modeling of anisotropic crack propagation for polycrystalline materials

NASA Astrophysics Data System (ADS)

Nguyen, Thanh-Tung; Réthoré, Julien; Yvonnet, Julien; Baietto, Marie-Christine

2017-08-01

A new multi-phase-field method is developed for modeling the fracture of polycrystals at the microstructural level. Inter and transgranular cracking, as well as anisotropic effects of both elasticity and preferential cleavage directions within each randomly oriented crystal are taken into account. For this purpose, the proposed phase field formulation includes: (a) a smeared description of grain boundaries as cohesive zones avoiding defining an additional phase for grains; (b) an anisotropic phase field model; (c) a multi-phase field formulation where each preferential cleavage direction is associated with a damage (phase field) variable. The obtained framework allows modeling interactions and competition between grains and grain boundary cracks, as well as their effects on the effective response of the material. The proposed model is illustrated through several numerical examples involving a full description of complex crack initiation and propagation within 2D and 3D models of polycrystals.

Effects of calcium leaching on diffusion properties of hardened and altered cement pastes

NASA Astrophysics Data System (ADS)

Kurumisawa, Kiyofumi; Haga, Kazuko; Hayashi, Daisuke; Owada, Hitoshi

2017-06-01

It is very important to predict alterations in the concrete used for fabricating disposal containers for radioactive waste. Therefore, it is necessary to understand the alteration of cementitious materials caused by calcium leaching when they are in contact with ground water in the long term. To evaluate the long-term transport characteristics of cementitious materials, the microstructural behavior of these materials should be considered. However, many predictive models of transport characteristics focus on the pore structure, while only few such models consider both, the spatial distribution of calcium silicate hydrate (C-S-H), portlandite, and the pore spaces. This study focused on the spatial distribution of these cement phases. The auto-correlation function of each phase of cementitious materials was calculated from two-dimensional backscattered electron imaging, and the three-dimensional spatial image of the cementitious material was produced using these auto-correlation functions. An attempt was made to estimate the diffusion coefficient of chloride from the three-dimensional spatial image. The estimated diffusion coefficient of the altered sample from the three-dimensional spatial image was found to be comparable to the measured value. This demonstrated that it is possible to predict the diffusion coefficient of the altered cement paste by using the proposed model.

A model-reduction approach to the micromechanical analysis of polycrystalline materials

NASA Astrophysics Data System (ADS)

Michel, Jean-Claude; Suquet, Pierre

2016-03-01

The present study is devoted to the extension to polycrystals of a model-reduction technique introduced by the authors, called the nonuniform transformation field analysis (NTFA). This new reduced model is obtained in two steps. First the local fields of internal variables are decomposed on a reduced basis of modes as in the NTFA. Second the dissipation potential of the phases is replaced by its tangent second-order (TSO) expansion. The reduced evolution equations of the model can 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 on two specific applications, creep of polycrystalline ice and response of polycrystalline copper to a cyclic tension-compression test. The new reduced evolution equations is faster than the full-field computations by two orders of magnitude in the two examples.

Ultra high temperature ceramics for hypersonic vehicle applications.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tandon, Rajan; Dumm, Hans Peter; Corral, Erica L.

2006-01-01

HfB{sub 2} and ZrB{sub 2} are of interest for thermal protection materials because of favorable thermal stability, mechanical properties, and oxidation resistance. We have made dense diboride ceramics with 2 to 20 % SiC by hot pressing at 2000 C and 5000 psi. High-resolution transmission electron microscopy (TEM) shows very thin grain boundary phases that suggest liquid phase sintering. Fracture toughness measurements give RT values of 4 to 6 MPam{sup 1/2}. Four-pt flexure strengths measured in air up to 1450 C were as high as 450-500 MPa. Thermal diffusivities were measured to 2000 C for ZrB{sub 2} and HfB{sub 2}more » ceramics with SiC contents from 2 to 20%. Thermal conductivities were calculated from thermal diffusivities and measured heat capacities. Thermal diffusivities were modeled using different two-phase composite models. These materials exhibit excellent high temperature properties and are attractive for further development for thermal protection systems.« less

Diffusion in energy materials: Governing dynamics from atomistic modelling

NASA Astrophysics Data System (ADS)

Parfitt, D.; Kordatos, A.; Filippatos, P. P.; Chroneos, A.

2017-09-01

Understanding diffusion in energy materials is critical to optimising the performance of solid oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as they offer high efficiency for cleaner energy conversion and storage. In the present review, we highlight the insights offered by atomistic modelling of the ionic diffusion mechanisms in SOFCs and batteries and how the growing predictive capability of high-throughput modelling, together with our new ability to control compositions and microstructures, will produce advanced materials that are designed rather than chosen for a given application. The first part of the review focuses on the oxygen diffusion mechanisms in cathode and electrolyte materials for SOFCs and in particular, doped ceria and perovskite-related phases with anisotropic structures. The second part focuses on disordered oxides and two-dimensional materials as these are very promising systems for battery applications.

An unusual type of polymorphism in a liquid crystal

DOE PAGES

Li, Lin; Salamonczyk, Miroslaw; Shadpour, Sasan; ...

2018-02-19

Polymorphism is a remarkable concept in chemistry, materials science, computer science, and biology. Whether it is the ability of a material to exist in two or more crystal structures, a single interface connecting to two different entities, or alternative phenotypes of an organism, polymorphism determines function and properties. In materials science, polymorphism can be found in an impressively wide range of materials, including crystalline materials, minerals, metals, alloys, and polymers. Here in this paper we report on polymorphism in a liquid crystal. A bent-core liquid crystal with a single chiral side chain forms two structurally and morphologically significantly different liquidmore » crystal phases solely depending on the cooling rate from the isotropic liquid state. On slow cooling, the thermodynamically more stable oblique columnar phase forms, and on rapid cooling, a not heretofore reported helical microfilament phase. Since structure determines function and properties, the structural color for these phases also differs.« less

An unusual type of polymorphism in a liquid crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Lin; Salamonczyk, Miroslaw; Shadpour, Sasan

Polymorphism is a remarkable concept in chemistry, materials science, computer science, and biology. Whether it is the ability of a material to exist in two or more crystal structures, a single interface connecting to two different entities, or alternative phenotypes of an organism, polymorphism determines function and properties. In materials science, polymorphism can be found in an impressively wide range of materials, including crystalline materials, minerals, metals, alloys, and polymers. Here in this paper we report on polymorphism in a liquid crystal. A bent-core liquid crystal with a single chiral side chain forms two structurally and morphologically significantly different liquidmore » crystal phases solely depending on the cooling rate from the isotropic liquid state. On slow cooling, the thermodynamically more stable oblique columnar phase forms, and on rapid cooling, a not heretofore reported helical microfilament phase. Since structure determines function and properties, the structural color for these phases also differs.« less

Geometric flow control of shear bands by suppression of viscous sliding

PubMed Central

Viswanathan, Koushik; Mahato, Anirban; Sundaram, Narayan K.; M'Saoubi, Rachid; Trumble, Kevin P.; Chandrasekar, Srinivasan

2016-01-01

Shear banding is a plastic flow instability with highly undesirable consequences for metals processing. While band characteristics have been well studied, general methods to control shear bands are presently lacking. Here, we use high-speed imaging and micro-marker analysis of flow in cutting to reveal the common fundamental mechanism underlying shear banding in metals. The flow unfolds in two distinct phases: an initiation phase followed by a viscous sliding phase in which most of the straining occurs. We show that the second sliding phase is well described by a simple model of two identical fluids being sheared across their interface. The equivalent shear band viscosity computed by fitting the model to experimental displacement profiles is very close in value to typical liquid metal viscosities. The observation of similar displacement profiles across different metals shows that specific microstructure details do not affect the second phase. This also suggests that the principal role of the initiation phase is to generate a weak interface that is susceptible to localized deformation. Importantly, by constraining the sliding phase, we demonstrate a material-agnostic method—passive geometric flow control—that effects complete band suppression in systems which otherwise fail via shear banding. PMID:27616920

Geometric flow control of shear bands by suppression of viscous sliding

NASA Astrophysics Data System (ADS)

Sagapuram, Dinakar; Viswanathan, Koushik; Mahato, Anirban; Sundaram, Narayan K.; M'Saoubi, Rachid; Trumble, Kevin P.; Chandrasekar, Srinivasan

2016-08-01

Shear banding is a plastic flow instability with highly undesirable consequences for metals processing. While band characteristics have been well studied, general methods to control shear bands are presently lacking. Here, we use high-speed imaging and micro-marker analysis of flow in cutting to reveal the common fundamental mechanism underlying shear banding in metals. The flow unfolds in two distinct phases: an initiation phase followed by a viscous sliding phase in which most of the straining occurs. We show that the second sliding phase is well described by a simple model of two identical fluids being sheared across their interface. The equivalent shear band viscosity computed by fitting the model to experimental displacement profiles is very close in value to typical liquid metal viscosities. The observation of similar displacement profiles across different metals shows that specific microstructure details do not affect the second phase. This also suggests that the principal role of the initiation phase is to generate a weak interface that is susceptible to localized deformation. Importantly, by constraining the sliding phase, we demonstrate a material-agnostic method-passive geometric flow control-that effects complete band suppression in systems which otherwise fail via shear banding.

Diffuse-Interface Capturing Methods for Compressible Two-Phase Flows

NASA Astrophysics Data System (ADS)

Saurel, Richard; Pantano, Carlos

2018-01-01

Simulation of compressible flows became a routine activity with the appearance of shock-/contact-capturing methods. These methods can determine all waves, particularly discontinuous ones. However, additional difficulties may appear in two-phase and multimaterial flows due to the abrupt variation of thermodynamic properties across the interfacial region, with discontinuous thermodynamical representations at the interfaces. To overcome this difficulty, researchers have developed augmented systems of governing equations to extend the capturing strategy. These extended systems, reviewed here, are termed diffuse-interface models, because they are designed to compute flow variables correctly in numerically diffused zones surrounding interfaces. In particular, they facilitate coupling the dynamics on both sides of the (diffuse) interfaces and tend to the proper pure fluid-governing equations far from the interfaces. This strategy has become efficient for contact interfaces separating fluids that are governed by different equations of state, in the presence or absence of capillary effects, and with phase change. More sophisticated materials than fluids (e.g., elastic-plastic materials) have been considered as well.

Non-Newtonian behavior observed via dynamic rheology for various particle types in energetic materials and simulant composites

NASA Astrophysics Data System (ADS)

Choi, Jong Han; Lee, Sangmook; Lee, Jae Wook

2017-02-01

The rheological properties of polymer composites highly filled with different filler materials were examined using a stress-controlled rheometer with a parallel-plate configuration, for particle characterization of the filler materials in plastic (polymer) bonded explosive (PBX). Ethylene vinyl acetate (EVA) with dioctyl adipate (DOA) was used as the matrix phase, which was shown to exhibit Newtonian-like behavior. The dispersed phase consisted of one of two energetic materials, i.e., explosive cyclotrimethylene trinitramine (RDX) or cyclotetramethylene tetranitramine (HMX), or a simulant (Dechlorane) in a bimodal size distribution. Before the test, preshearing was conducted to identify the initial condition of each sample. All examined filled polymer specimens exhibited yield stress and shear-thinning behavior over the investigated frequency range. The complex viscosity dependence on the dynamic oscillation frequency was also fitted using an appropriate rheological model, suggesting the model parameters. Furthermore, the temperature dependency of the different filler particle types was determined for different filler volume fractions. These comparative studies revealed the influence of the particle characteristics on the rheological properties of the filled polymer.

Three-phase inductive-coupled structures for contactless PHEV charging system

NASA Astrophysics Data System (ADS)

Lee, Jia-You; Shen, Hung-Yu; Li, Cheng-Bin

2016-07-01

In this article, a new-type three-phase inductive-coupled structure is proposed for the contactless plug-in hybrid electric vehicle (PHEV) charging system regarding with SAE J-1773. Four possible three-phase core structures are presented and subsequently investigated by the finite element analysis. To study the correlation between the core geometric parameter and the coupling coefficient, the magnetic equivalent circuit model of each structure is also established. In accordance with the simulation results, the low reluctance and the sharing of flux path in the core material are achieved by the proposed inductive-coupled structure with an arc-shape and three-phase symmetrical core material. It results in a compensation of the magnetic flux between each phase and a continuous flow of the output power in the inductive-coupled structure. Higher coupling coefficient between inductive-coupled structures is achieved. A comparison of coupling coefficient, mutual inductance, and self-inductance between theoretical and measured results is also performed to verify the proposed model. A 1 kW laboratory scale prototype of the contactless PHEV charging system with the proposed arc-shape three-phase inductive-coupled structure is implemented and tested. An overall system efficiency of 88% is measured when two series lithium iron phosphate battery packs of 25.6 V/8.4 Ah are charged.

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 texture of material, textured materials have better alignment and the alignment reorganization is associated with inelastic strain. We developed a vector field of alignment to describe texture degree and introduced the alignment vector into our FE and AFE model. The model with alignment field gave quantatively results for the well-recognized irreversible strain in AFE virgin ceramics during the first poling process. The texture field also shows a shielding zone under mechanical loading around existing crack tip. In conclusion, this thesis developed working models of FE and AFE material and systematically studied their behavior under multiphysics loading in a finite element analysis approach. Materials structure of polycrystal materials including grain orientation, grain boundary, defects and materials texture were tested for their effect on hysteresis and switched domain growth. Detailed microstructure development in domain switching and alignment was directly observed in this simulation.

Automated phase mapping with AgileFD and its application to light absorber discovery in the V–Mn–Nb oxide system

DOE PAGES

Suram, Santosh K.; Xue, Yexiang; Bai, Junwen; ...

2016-11-21

Rapid construction of phase diagrams is a central tenet of combinatorial materials science with accelerated materials discovery efforts often hampered by challenges in interpreting combinatorial X-ray diffraction data sets, which we address by developing AgileFD, an artificial intelligence algorithm that enables rapid phase mapping from a combinatorial library of X-ray diffraction patterns. AgileFD models alloying-based peak shifting through a novel expansion of convolutional nonnegative matrix factorization, which not only improves the identification of constituent phases but also maps their concentration and lattice parameter as a function of composition. By incorporating Gibbs’ phase rule into the algorithm, physically meaningful phase mapsmore » are obtained with unsupervised operation, and more refined solutions are attained by injecting expert knowledge of the system. The algorithm is demonstrated through investigation of the V–Mn–Nb oxide system where decomposition of eight oxide phases, including two with substantial alloying, provides the first phase map for this pseudoternary system. This phase map enables interpretation of high-throughput band gap data, leading to the discovery of new solar light absorbers and the alloying-based tuning of the direct-allowed band gap energy of MnV 2O 6. Lastly, the open-source family of AgileFD algorithms can be implemented into a broad range of high throughput workflows to accelerate materials discovery.« less

Automated phase mapping with AgileFD and its application to light absorber discovery in the V–Mn–Nb oxide system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suram, Santosh K.; Xue, Yexiang; Bai, Junwen

Rapid construction of phase diagrams is a central tenet of combinatorial materials science with accelerated materials discovery efforts often hampered by challenges in interpreting combinatorial X-ray diffraction data sets, which we address by developing AgileFD, an artificial intelligence algorithm that enables rapid phase mapping from a combinatorial library of X-ray diffraction patterns. AgileFD models alloying-based peak shifting through a novel expansion of convolutional nonnegative matrix factorization, which not only improves the identification of constituent phases but also maps their concentration and lattice parameter as a function of composition. By incorporating Gibbs’ phase rule into the algorithm, physically meaningful phase mapsmore » are obtained with unsupervised operation, and more refined solutions are attained by injecting expert knowledge of the system. The algorithm is demonstrated through investigation of the V–Mn–Nb oxide system where decomposition of eight oxide phases, including two with substantial alloying, provides the first phase map for this pseudoternary system. This phase map enables interpretation of high-throughput band gap data, leading to the discovery of new solar light absorbers and the alloying-based tuning of the direct-allowed band gap energy of MnV 2O 6. Lastly, the open-source family of AgileFD algorithms can be implemented into a broad range of high throughput workflows to accelerate materials discovery.« less

Vibration analysis of rotating nanobeam systems using Eringen's two-phase local/nonlocal model

NASA Astrophysics Data System (ADS)

Khaniki, Hossein Bakhshi

2018-05-01

Due to the inability of differential form of nonlocal elastic theory in modelling cantilever beams and inaccurate results for some type of boundaries, in this study, a reliable investigation on transverse vibrational behavior of rotating cantilever size-dependent beams is presented. Governing higher order equations are written in the framework of Eringen's two-phase local/nonlocal model and solved using a modified generalized differential quadrature method. In order to indicate the influence of different material and scale parameters, a comprehensive parametric study is presented. It is shown that increasing the nonlocality term leads to lower natural frequency terms for cantilever nanobeams especially for the fundamental frequency parameter which differential nonlocal model is unable to track appropriately. Moreover, it is shown that rotating speed and hub radius have a remarkable effect in varying the mechanical behavior of rotating cantilever nanobeams. This study is a step forward in analyzing nanorotors, nanoturbines, nanoblades, etc.

Fluids Density Functional Theory of Salt-Doped Block Copolymers

NASA Astrophysics Data System (ADS)

Brown, Jonathan R.; Hall, Lisa M.

Block copolymers have attracted a great deal of recent interest as potential non-flammable, solid-state, electrolyte materials for batteries or other charge carrying applications. The microphase separation in block copolymers combines the properties of a conductive (though mechanically soft) polymer with a mechanically robust (though non-conductive) polymer. We use fluids density functional theory (fDFT) to study the phase behavior of salt-doped block copolymers. Because the salt prefers to preferentially solvate into the conductive phase, salt doping effectively enhances the segregation strength between the two polymer types. We consider the effects of this preferential solvation and of charge correlations by separately modeling the ion-rich phase, without bonding, using the Ornstein-Zernike equation and the hypernetted-chain closure. We use the correlations from this subsystem in the inhomogeneous fDFT calculations. Initial addition of salt increases the domain spacing and sharpens the interfacial region, but for high salt loadings the interface can broaden. Addition of salt can also drive a system with a low copolymer segregation strength to order by first passing through a two phase regime with a salt-rich ordered phase and a salt-poor disordered phase. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0014209.

Rare-Earth-Free Permanent Magnets for Electrical Vehicle Motors and Wind Turbine Generators: Hexagonal Symmetry Based Materials Systems Mn-Bi and M-type Hexaferrite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Yang-Ki; Haskew, Timothy; Myryasov, Oleg

2014-06-05

The research we conducted focuses on the rare-earth (RE)-free permanent magnet by modeling, simulating, and synthesizing exchange coupled two-phase (hard/soft) RE-free core-shell nano-structured magnet. The RE-free magnets are made of magnetically hard core materials (high anisotropy materials including Mn-Bi-X and M-type hexaferrite) coated by soft shell materials (high magnetization materials including Fe-Co or Co). Therefore, our research helps understand the exchange coupling conditions of the core/shell magnets, interface exchange behavior between core and shell materials, formation mechanism of core/shell structures, stability conditions of core and shell materials, etc.

Effect of first dimension phase selectivity in online comprehensive two dimensional liquid chromatography (LC × LC)

PubMed Central

Gu, Haiwei; Huang, Yuan; Filgueira, Marcelo; Carr, Peter W.

2012-01-01

In this study, we examined the effect of first dimension column selectivity in reversed phase (RP) online comprehensive two dimensional liquid chromatography (LC × LC). The second dimension was always a carbon clad metal oxide reversed phase material. The hydrophobic subtraction model (HSM) and the related phase selective triangles were used to guide the selection of six different RP first dimension columns. Various kinds of samples were investigated and thus two different elution conditions were needed to cause full elution from the first dimension columns. We compared LC × LC chromatograms, contours plots, and fcoverage plots by measuring peak capacities, peak numbers, relative spatial coverage, correlation values, etc. The major finding of this study is that the carbon phase due to its rather different selectivity from other reversed phases is reasonably orthogonal to a variety of common types of bonded reversed phases. Thus quite surprisingly the six different first dimension stationary phases all showed generally similar separation patterns when paired to the second dimension carbon phase. This result greatly simplifies the task of choosing the correct pair of phases for RP × RP. PMID:21840009

EMPIRICAL MODELS OF PB AND CD PARTITIONING USING DATA FROM 13 SOILS, SEDIMENTS AND AQUIFER MATERIALS

EPA Science Inventory

Lead (Pb) and cadmium (Cd) are two of the most common toxicants found in contaminated environments. Because solubilization of these metallic elements from the solid phase can influence their fate, transport and bioavailability, the partitioning coefficient (Kd) for these metals ...

Hard tissue as a composite material. I - Bounds on the elastic behavior.

NASA Technical Reports Server (NTRS)

Katz, J. L.

1971-01-01

Recent determination of the elastic moduli of hydroxyapatite by ultrasonic methods permits a re-examination of the Voigt or parallel model of the elastic behavior of bone, as a two phase composite material. It is shown that such a model alone cannot be used to describe the behavior of bone. Correlative data on the elastic moduli of dentin, enamel and various bone samples indicate the existence of a nonlinear dependence of elastic moduli on composition of hard tissue. Several composite models are used to calculate the bounds on the elastic behavior of these tissues. The limitations of these models are described, and experiments to obtain additional critical data are discussed.

Refractive index modulation of Sb70Te30 phase-change thin films by multiple femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Lei, Kai; Wang, Yang; Jiang, Minghui; Wu, Yiqun

2016-05-01

In this study, the controllable effective refractive index modulation of Sb70Te30 phase-change thin films between amorphous and crystalline states was achieved experimentally by multiple femtosecond laser pulses. The modulation mechanism was analyzed comprehensively by a spectral ellipsometer measurement, surface morphology observation, and two-temperature model calculations. We numerically demonstrate the application of the optically modulated refractive index of the phase-change thin films in a precisely adjustable color display. These results may provide further insights into ultrafast phase-transition mechanics and are useful in the design of programmable photonic and opto-electrical devices based on phase-change memory materials.

Refractive index modulation of Sb{sub 70}Te{sub 30} phase-change thin films by multiple femtosecond laser pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lei, Kai; Wang, Yang, E-mail: ywang@siom.ac.cn; Jiang, Minghui

2016-05-07

In this study, the controllable effective refractive index modulation of Sb{sub 70}Te{sub 30} phase-change thin films between amorphous and crystalline states was achieved experimentally by multiple femtosecond laser pulses. The modulation mechanism was analyzed comprehensively by a spectral ellipsometer measurement, surface morphology observation, and two-temperature model calculations. We numerically demonstrate the application of the optically modulated refractive index of the phase-change thin films in a precisely adjustable color display. These results may provide further insights into ultrafast phase-transition mechanics and are useful in the design of programmable photonic and opto-electrical devices based on phase-change memory materials.

Investigation of phase-change coatings for variable thermal control of spacecraft

NASA Technical Reports Server (NTRS)

Kelliher, W. C.; Young, P. R.

1972-01-01

An investigation was conducted to determine the feasibility of producing a spacecraft coating system that could vary the ratio of its solar absorptance to thermal emittance to adjust automatically for changes in the thermal balance of a spacecraft. This study resulted in a new concept called the phase-change effect which uses the change that occurs in the optical properties of many materials during the phase transition from a crystalline solid to an amorphous material. A series of two-component model coatings was developed which, when placed on a highly reflecting substrate, exhibited a sharp decrease in solar absorptance within a narrow temperature range. A variable thermal control coating can have a significant amount of temperature regulation with the phase-change effect. Data are presented on several crystallite-polymer formulations, their physical and optical properties, and associated phase-change temperatures. Aspects pertaining to their use in a space environment and an example of the degree of thermal regulation attainable with these coatings is also given.

Analyses of phase change materials’ efficiency in warm-summer humid continental climate conditions

NASA Astrophysics Data System (ADS)

Ratnieks, J.; Gendelis, S.; Jakovics, A.; Bajare, D.

2017-10-01

The usage of phase change materials (PCMs) is a way to store excess energy produced during the hot time of the day and release it during the night thereby reducing the overheating problem. While, in Latvian climate conditions overheating is not a big issue in traditional buildings since it happens only a couple of weeks per year air conditioners must still be installed to maintain thermal comfort. The need for cooling in recently built office buildings with large window area can increase significantly. It is therefore of great interest if the thermal comfort conditions can be maintained by PCMs alone or with reduced maximum power of installed cooling systems. Our initial studies show that if the test building is well-insulated (necessary to reduce heat loss in winter), phase change material is not able to solidify fast enough during the relatively short night time. To further investigate the problem various experimental setups with two different phase change materials were installed in test buildings. Experimental results are compared with numerical modelling made in software COMSOL Multiphysics. The effectiveness of PCM using different situations is widely analysed.

Spontaneous magnetic order in complex materials: Role of longitudinal spin-orbit interactions

NASA Astrophysics Data System (ADS)

Chakraborty, Subrata; Vijay, Amrendra

2017-06-01

We show that the longitudinal spin-orbit interactions (SOI) critically determine the fate of spontaneous magnetic order (SMO) in complex materials. To study the magnetic response of interacting electrons constituting the material, we implement an extension of the Hubbard model that faithfully accounts for the SOI. Next, we use the double-time Green functions of quantum statistical mechanics to obtain the spontaneous magnetization, Msp , and thence ascertain the possibility of SMO. For materials with quenched SOI, in an arbitrary dimension, Msp vanishes at finite temperatures, implying the presence of the disordered (paramagnetic) phase. This is consistent with and goes beyond the Bogolyubov's inequality based analysis in one and two dimensions. In the presence of longitudinal SOI, Msp , for materials in an arbitrary dimension, remains non-zero at finite temperatures, which indicates the existence of the ordered (ferromagnetic) phase. As a plausible experimental evidence of the present SOI-based phenomenology, we discuss, inter alia, a recent experimental study on Y4Mn1-xGa12-yGey, an intermetallic compound, which exhibits a magnetic phase transition (paramagnetic to ferromagnetic) upon tuning the fraction of Ge atoms and thence the vacancies of the magnetic centers in this system. The availability of Ge atoms to form a direct chemical bond with octahedral Mn in this material appears to quench the SOI and, as a consequence, favours the formation of the disordered (paramagnetic) phase.

A finite volume solver for three dimensional debris flow simulations based on a single calibration parameter

NASA Astrophysics Data System (ADS)

von Boetticher, Albrecht; Turowski, Jens M.; McArdell, Brian; Rickenmann, Dieter

2016-04-01

Debris flows are frequent natural hazards that cause massive damage. A wide range of debris flow models try to cover the complex flow behavior that arises from the inhomogeneous material mixture of water with clay, silt, sand, and gravel. The energy dissipation between moving grains depends on grain collisions and tangential friction, and the viscosity of the interstitial fine material suspension depends on the shear gradient. Thus a rheology description needs to be sensitive to the local pressure and shear rate, making the three-dimensional flow structure a key issue for flows in complex terrain. Furthermore, the momentum exchange between the granular and fluid phases should account for the presence of larger particles. We model the fine material suspension with a Herschel-Bulkley rheology law, and represent the gravel with the Coulomb-viscoplastic rheology of Domnik & Pudasaini (Domnik et al. 2013). Both composites are described by two phases that can mix; a third phase accounting for the air is kept separate to account for the free surface. The fluid dynamics are solved in three dimensions using the finite volume open-source code OpenFOAM. Computational costs are kept reasonable by using the Volume of Fluid method to solve only one phase-averaged system of Navier-Stokes equations. The Herschel-Bulkley parameters are modeled as a function of water content, volumetric solid concentration of the mixture, clay content and its mineral composition (Coussot et al. 1989, Yu et al. 2013). The gravel phase properties needed for the Coulomb-viscoplastic rheology are defined by the angle of repose of the gravel. In addition to this basic setup, larger grains and the corresponding grain collisions can be introduced by a coupled Lagrangian particle simulation. Based on the local Savage number a diffusive term in the gravel phase can activate phase separation. The resulting model can reproduce the sensitivity of the debris flow to water content and channel bed roughness, as illustrated with lab-scale and large-scale experiments. A large-scale natural landslide event down a curved channel is presented to show the model performance at such a scale, calibrated based on the observed surface super-elevation.

Numerical formulation for the prediction of solid/liquid change of a binary alloy

NASA Technical Reports Server (NTRS)

Schneider, G. E.; Tiwari, S. N.

1990-01-01

A computational model is presented for the prediction of solid/liquid phase change energy transport including the influence of free convection fluid flow in the liquid phase region. The computational model considers the velocity components of all non-liquid phase change material control volumes to be zero but fully solves the coupled mass-momentum problem within the liquid region. The thermal energy model includes the entire domain and uses an enthalpy like model and a recently developed method for handling the phase change interface nonlinearity. Convergence studies are performed and comparisons made with experimental data for two different problem specifications. The convergence studies indicate that grid independence was achieved and the comparison with experimental data indicates excellent quantitative prediction of the melt fraction evolution. Qualitative data is also provided in the form of velocity vector diagrams and isotherm plots for selected times in the evolution of both problems. The computational costs incurred are quite low by comparison with previous efforts on solving these problems.

Aging Wire Insulation Assessment by Phase Spectrum Examination of Ultrasonic Guided Waves

NASA Technical Reports Server (NTRS)

Anastasi, Robert F.; Madaras, Eric I.

2003-01-01

Wire integrity has become an area of concern to the aerospace community including DoD, NASA, FAA, and Industry. Over time and changing environmental conditions, wire insulation can become brittle and crack. The cracks expose the wire conductor and can be a source of equipment failure, short circuits, smoke, and fire. The technique of using the ultrasonic phase spectrum to extract material properties of the insulation is being examined. Ultrasonic guided waves will propagate in both the wire conductor and insulation. Assuming the condition of the conductor remains constant then the stiffness of the insulator can be determined by measuring the ultrasonic guided wave velocity. In the phase spectrum method the guided wave velocity is obtained by transforming the time base waveform to the frequency domain and taking the phase difference between two waveforms. The result can then be correlated with a database, derived by numerical model calculations, to extract material properties of the wire insulator. Initial laboratory tests were performed on a simple model consisting of a solid cylinder and then a solid cylinder with a polymer coating. For each sample the flexural mode waveform was identified. That waveform was then transformed to the frequency domain and a phase spectrum was calculated from a pair of waveforms. Experimental results on the simple model compared well to numerical calculations. Further tests were conducted on aircraft or mil-spec wire samples, to see if changes in wire insulation stiffness can be extracted using the phase spectrum technique.

Prediction of Microstructure in HAZ of Welds

NASA Astrophysics Data System (ADS)

Khurana, S. P.; Yancey, R.; Jung, G.

2004-06-01

A modeling technique for predicting microstructure in the heat-affected zone (HAZ) of the hypoeutectoid steels is presented. This technique aims at predicting the phase fractions of ferrite, pearlite, bainite and martensite present in the HAZ after the cool down of a weld. The austenite formation kinetics and austenite decomposition kinetics are calculated using the transient temperature profile. The thermal profile in the weld and the HAZ is calculated by finite-element analysis (FEA). Two kinds of austenite decomposition models are included. The final phase fractions are predicted with the help of a continuous cooling transformation (CCT) diagram of the material. In the calculation of phase fractions either the experimental CCT diagram or the mathematically calculated CCT diagram can be used.

Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites. Topical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Ba Nghiep; Fifield, Leonard S.; Wang, Jin

2016-06-01

This project aimed to integrate, optimize, and validate the fiber orientation and length distribution models previously developed and implemented in the Autodesk® Simulation Moldflow® Insight (ASMI) software package for injection-molded long-carbon-fiber (LCF) thermoplastic composite structures. The project was organized into two phases. Phase 1 demonstrated the ability of the advanced ASMI package to predict fiber orientation and length distributions in LCF/polypropylene (PP) and LCF/polyamide-6, 6 (PA66) plaques within 15% of experimental results. Phase 2 validated the advanced ASMI package by predicting fiber orientation and length distributions within 15% of experimental results for a complex three-dimensional (3D) Toyota automotive part injection-moldedmore » from LCF/PP and LCF/PA66 materials. Work under Phase 2 also included estimate of weight savings and cost impacts for a vehicle system using ASMI and structural analyses of the complex part. The present report summarizes the completion of Phases 1 and 2 work activities and accomplishments achieved by the team comprising Pacific Northwest National Laboratory (PNNL); Purdue University (Purdue); Virginia Polytechnic Institute and State University (Virginia Tech); Autodesk, Inc. (Autodesk); PlastiComp, Inc. (PlastiComp); Toyota Research Institute North America (Toyota); Magna Exteriors and Interiors Corp. (Magna); and University of Illinois. Figure 1 illustrates the technical approach adopted in this project that progressed from compounding LCF/PP and LCF/PA66 materials, to process model improvement and implementation, to molding and modeling LCF/PP and LCF/PA66 plaques. The lessons learned from the plaque study and the successful validation of improved process models for fiber orientation and length distributions for these plaques enabled the project to go to Phase 2 to mold, model, and optimize the 3D complex part.« less

All optical controlled photonic integrated circuits using azo dye functionized sol-gel material

NASA Astrophysics Data System (ADS)

Ke, Xianjun

The main focus of this dissertation is development and characterization of all-optical controllable azo dye functionized sol gel material, demonstrating a PIC fabrication technique on glass substrate using such material, and exploration and feasibility demonstration of three PIC functional devices namely optical variable attenuator, optical switches, and optical tunable filters using the material. The realization of all the devices in this dissertation are based on one material: dye functionalized sol-gel material. A photochromic sol-gel material functionalized with azo dye was synthesized and characterized. It possesses a photochromic characteristic under the control of green laser beam illumination. The material characteristics suggest the possibility of a new promising material platform candidate for the fabrication of alloptical controlled photonic integrated circuits. As the first potential application of the dye functionalized sol-gel material, an alloptical variable attenuator was designed and demonstrated. The optical variable attenuation is achieved in Mach-Zehnder interferometric configuration through all-optical modulation of sol-gel waveguide phase shifters. A 2 x 2 optical switch based on multimode interference (MMI) waveguide structure is proposed in the dissertation. The schematic configuration of the optical switch consists of a cascade of two identical MMIs with two all-optical controlled phase shifters realized by using the photochromic sol-gel material. The cross or bar switch state of the optical switch is determined by the phase difference between the two sol-gel waveguide phase shifters. An all-optical tunable filter is designed and its feasibility demonstrated by using the sol-gel photochromic material. Except for the phase change demonstrated on sol-gel waveguide phase shifters, dynamic gratings were observed on sol-gel film when exposed to two interference beams. This reveals the possibility of realizing Bragg grating-based tunable filters. The schematic configuration of proposed tunable filters consists of a single straight waveguide embedded with a sol-gel waveguide. The wavelength tuning of the tunable filters is accomplished by varying the grating period.

Tools for Material Design and Selection

NASA Astrophysics Data System (ADS)

Wehage, Kristopher

The present thesis focuses on applications of numerical methods to create tools for material characterization, design and selection. The tools generated in this work incorporate a variety of programming concepts, from digital image analysis, geometry, optimization, and parallel programming to data-mining, databases and web design. The first portion of the thesis focuses on methods for characterizing clustering in bimodal 5083 Aluminum alloys created by cryomilling and powder metallurgy. The bimodal samples analyzed in the present work contain a mixture of a coarse grain phase, with a grain size on the order of several microns, and an ultra-fine grain phase, with a grain size on the order of 200 nm. The mixing of the two phases is not homogeneous and clustering is observed. To investigate clustering in these bimodal materials, various microstructures were created experimentally by conventional cryomilling, Hot Isostatic Pressing (HIP), Extrusion, Dual-Mode Dynamic Forging (DMDF) and a new 'Gradient' cryomilling process. Two techniques for quantitative clustering analysis are presented, formulated and implemented. The first technique, the Area Disorder function, provides a metric of the quality of coarse grain dispersion in an ultra-fine grain matrix and the second technique, the Two-Point Correlation function, provides a metric of long and short range spatial arrangements of the two phases, as well as an indication of the mean feature size in any direction. The two techniques are implemented on digital images created by Scanning Electron Microscopy (SEM) and Electron Backscatter Detection (EBSD) of the microstructures. To investigate structure--property relationships through modeling and simulation, strategies for generating synthetic microstructures are discussed and a computer program that generates randomized microstructures with desired configurations of clustering described by the Area Disorder Function is formulated and presented. In the computer program, two-dimensional microstructures are generated by Random Sequential Adsorption (RSA) of voxelized ellipses representing the coarse grain phase. A simulated annealing algorithm is used to geometrically optimize the placement of the ellipses in the model to achieve varying user-defined configurations of spatial arrangement of the coarse grains. During the simulated annealing process, the ellipses are allowed to overlap up to a specified threshold, allowing triple junctions to form in the model. Once the simulated annealing process is complete, the remaining space is populated by smaller ellipses representing the ultra-fine grain phase. Uniform random orientations are assigned to the grains. The program generates text files that can be imported in to Crystal Plasticity Finite Element Analysis Software for stress analysis. Finally, numerical methods and programming are applied to current issues in green engineering and hazard assessment. To understand hazards associated with materials and select safer alternatives, engineers and designers need access to up-to-date hazard information. However, hazard information comes from many disparate sources and aggregating, interpreting and taking action on the wealth of data is not trivial. In light of these challenges, a Framework for Automated Hazard Assessment based on the GreenScreen list translator is presented. The framework consists of a computer program that automatically extracts data from the GHS-Japan hazard database, loads the data into a machine-readable JSON format, transforms the JSON document in to a GreenScreen JSON document using the GreenScreen List Translator v1.2 and performs GreenScreen Benchmark scoring on the material. The GreenScreen JSON documents are then uploaded to a document storage system to allow human operators to search for, modify or add additional hazard information via a web interface.

Preliminary results on photometric properties of materials at the Sagan Memorial Station, Mars

USGS Publications Warehouse

Johnson, J. R.; Kirk, R.; Soderblom, L.A.; Gaddis, L.; Reid, R.J.; Britt, D.T.; Smith, P.; Lemmon, M.; Thomas, N.; Bell, J.F.; Bridges, N.T.; Anderson, R.; Herkenhoff, K. E.; Maki, J.; Murchie, S.; Dummel, A.; Jaumann, R.; Trauthan, F.; Arnold, G.

1999-01-01

Reflectance measurements of selected rocks and soils over a wide range of illumination geometries obtained by the Imager for Mars Pathfinder (IMP) camera provide constraints on interpretations of the physical and mineralogical nature of geologic materials at the landing site. The data sets consist of (1) three small "photometric spot" subframed scenes, covering phase angles from 20?? to 150??; (2) two image strips composed of three subframed images each, located along the antisunrise and antisunset lines (photometric equator), covering phase angles from ???0?? to 155??; and (3) full-image scenes of the rock "Yogi," covering phase angles from 48?? to 100??. Phase functions extracted from calibrated data exhibit a dominantly backscattering photometric function, consistent with the results from the Viking lander cameras. However, forward scattering behavior does appear at phase angles >140??, particularly for the darker gray rock surfaces. Preliminary efforts using a Hapke scattering model are useful in comparing surface properties of different rock and soil types but are not well constrained, possibly due to the incomplete phase angle availability, uncertainties related to the photometric function of the calibration targets, and/or the competing effects of diffuse and direct lighting. Preliminary interpretations of the derived Hapke parameters suggest that (1) red rocks can be modeled as a mixture of gray rocks with a coating of bright and dark soil or dust, and (2) gray rocks have macroscopically smoother surfaces composed of microscopically homogeneous, clear materials with little internal scattering, which may imply a glass-like or varnished surface. Copyright 1999 by the American Geophysical Union.

Microanalytical Efforts in Support of NASA's Materials Science Programs

NASA Technical Reports Server (NTRS)

Gillies, Donald C.

2004-01-01

Following a brief overview of NASA s Microgravity Materials Science programs, specific examples will be given showing electron beam and optical microscopic applications to two-phase glass structures, dendrite tip radii, solid solution semiconductors, undercooled two-phase stainless steels and meteorites.

Anomalous glassy dynamics in simple models of dense biological tissue

NASA Astrophysics Data System (ADS)

Sussman, Daniel M.; Paoluzzi, M.; Marchetti, M. Cristina; Manning, M. Lisa

2018-02-01

In order to understand the mechanisms for glassy dynamics in biological tissues and shed light on those in non-biological materials, we study the low-temperature disordered phase of 2D vertex-like models. Recently it has been noted that vertex models have quite unusual behavior in the zero-temperature limit, with rigidity transitions that are controlled by residual stresses and therefore exhibit very different scaling and phenomenology compared to particulate systems. Here we investigate the finite-temperature phase of two-dimensional Voronoi and Vertex models, and show that they have highly unusual, sub-Arrhenius scaling of dynamics with temperature. We connect the anomalous glassy dynamics to features of the potential energy landscape associated with zero-temperature inherent states.

A Two-Dimensional Linear Bicharacteristic Scheme for Electromagnetics

NASA Technical Reports Server (NTRS)

Beggs, John H.

2002-01-01

The upwind leapfrog or Linear Bicharacteristic Scheme (LBS) has previously been implemented and demonstrated on one-dimensional electromagnetic wave propagation problems. This memorandum extends the Linear Bicharacteristic Scheme for computational electromagnetics to model lossy dielectric and magnetic materials and perfect electrical conductors in two dimensions. This is accomplished by proper implementation of the LBS for homogeneous lossy dielectric and magnetic media and for perfect electrical conductors. Both the Transverse Electric and Transverse Magnetic polarizations are considered. Computational requirements and a Fourier analysis are also discussed. Heterogeneous media are modeled through implementation of surface boundary conditions and no special extrapolations or interpolations at dielectric material boundaries are required. Results are presented for two-dimensional model problems on uniform grids, and the Finite Difference Time Domain (FDTD) algorithm is chosen as a convenient reference algorithm for comparison. The results demonstrate that the two-dimensional explicit LBS is a dissipation-free, second-order accurate algorithm which uses a smaller stencil than the FDTD algorithm, yet it has less phase velocity error.

Examination of rapid phase change in copper wires to improve material models and understanding of burst

NASA Astrophysics Data System (ADS)

Olles, Joseph; Garasi, Christopher; Ball, J. Patrick

2017-11-01

Electrically-pulsed wires undergo multiple phase changes including a postulated metastable phase resulting in explosive wire growth. Simulations using the MHD approximation attempt to account for the governing physics, but lack the material properties (equations-of-state and electrical conductivity) to accurately predict the phase evolution of the exploding (bursting) wire. To explore the dynamics of an exploding copper wire (in water), we employ a digital micro-Schlieren streak photography technique. This imaging quantifies wire expansion and shock waves emitted from the wire during phase changes. Using differential voltage probes, a Rogowski coil, and timing fiducials, the phase change of the wire is aligned with electrical power and energy deposition. Time-correlated electrical diagnostics and imaging allow for detailed validation of MHD simulations, comparing observed phases with phase change details found in the material property descriptions. In addition to streak imaging, a long exposure image is taken to capture axial striations along the length of the wire. These images are used to compare with results from 3D MHD simulations which propose that these perturbations impact the rate of wire expansion and temporal change in phases. If successful, the experimental data will identify areas for improvement in the material property models, and modeling results will provide insight into the details of phase change in the wire with correlation to variations in the electrical signals.

Study of vibrational modes and specific heat of wurtzite phase of BN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Daljit, E-mail: daljit.jt@gmail.com; Sinha, M. M.

2016-05-06

In these days of nanotechnology the materials like BN is of utmost importance as in hexagonal phase it is among hardest materials. The phonon mode study of the materials is most important factor to find structural and thermodynamcal properties. To study the phonons de launey angular force (DAF) constant model is best suited as it involves many particle interactions. Therefore in this presentation we have studied the lattice dynamical properties and specific heat of BN in wurtzite phase using DAF model. The obtained results are in excellent agreement with existing results.

Quantification of colloidal and aqueous element transfer in soils: The dual-phase mass balance model

USGS Publications Warehouse

Bern, Carleton R.; Thompson, Aaron; Chadwick, Oliver A.

2015-01-01

Mass balance models have become standard tools for characterizing element gains and losses and volumetric change during weathering and soil development. However, they rely on the assumption of complete immobility for an index element such as Ti or Zr. Here we describe a dual-phase mass balance model that eliminates the need for an assumption of immobility and in the process quantifies the contribution of aqueous versus colloidal element transfer. In the model, the high field strength elements Ti and Zr are assumed to be mobile only as suspended solids (colloids) and can therefore be used to distinguish elemental redistribution via colloids from redistribution via dissolved aqueous solutes. Calculations are based upon element concentrations in soil, parent material, and colloids dispersed from soil in the laboratory. We illustrate the utility of this model using a catena in South Africa. Traditional mass balance models systematically distort elemental gains and losses and changes in soil volume in this catena due to significant redistribution of Zr-bearing colloids. Applying the dual-phase model accounts for this colloidal redistribution and we find that the process accounts for a substantial portion of the major element (e.g., Al, Fe and Si) loss from eluvial soil. In addition, we find that in illuvial soils along this catena, gains of colloidal material significantly offset aqueous elemental loss. In other settings, processes such as accumulation of exogenous dust can mimic the geochemical effects of colloid redistribution and we suggest strategies for distinguishing between the two. The movement of clays and colloidal material is a major process in weathering and pedogenesis; the mass balance model presented here is a tool for quantifying effects of that process over time scales of soil development.

Multilayer Coextrusion of Polymer Composites to Develop Organic Capacitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mondy, L.; Mrozek, R.; Rao, R.

Multilayer coextrusion is applied to produce a tape containing layers of alternating electrical properties to demonstrate the potential for using coextrusion to manufacture capacitors. To obtain the desired properties, we develop two filled polymer systems, one for conductive layers and one for dielectric layers. We describe numerical models used to help determine the material and processing parameters that impact processing and layer stability. These models help quantify the critical ratios of densities and viscosities of the two layers to maintain stable layers, as well as the effect of increasing the flow rate of one of the two materials. The conductingmore » polymer is based on polystyrene filled with a blend of low-melting-point eutectic metal and nickel particulate filler, as described by Mrozek et al. (2010). The appropriate concentrations of fillers are determined by balancing measured conductivity with processability in a twin screw extruder. Based on results of the numerical models and estimates of the viscosity of emulsions and suspensions, a dielectric layer composed of polystyrene filled with barium titanate is formulated. Despite the fact that the density of the dielectric filler is less than the metallic filler of the conductive phase, as well as rheological measurements that later showed that the dielectric formulation is not an ideal match to the viscosity of the conductive material, the two materials can be successfully coextruded if the flow rates of the two materials are not identical. A measurable capacitance of the layered structure is obtained.« less

Multilayer Coextrusion of Polymer Composites to Develop Organic Capacitors

DOE PAGES

Mondy, L.; Mrozek, R.; Rao, R.; ...

2015-05-29

Multilayer coextrusion is applied to produce a tape containing layers of alternating electrical properties to demonstrate the potential for using coextrusion to manufacture capacitors. To obtain the desired properties, we develop two filled polymer systems, one for conductive layers and one for dielectric layers. We describe numerical models used to help determine the material and processing parameters that impact processing and layer stability. These models help quantify the critical ratios of densities and viscosities of the two layers to maintain stable layers, as well as the effect of increasing the flow rate of one of the two materials. The conductingmore » polymer is based on polystyrene filled with a blend of low-melting-point eutectic metal and nickel particulate filler, as described by Mrozek et al. (2010). The appropriate concentrations of fillers are determined by balancing measured conductivity with processability in a twin screw extruder. Based on results of the numerical models and estimates of the viscosity of emulsions and suspensions, a dielectric layer composed of polystyrene filled with barium titanate is formulated. Despite the fact that the density of the dielectric filler is less than the metallic filler of the conductive phase, as well as rheological measurements that later showed that the dielectric formulation is not an ideal match to the viscosity of the conductive material, the two materials can be successfully coextruded if the flow rates of the two materials are not identical. A measurable capacitance of the layered structure is obtained.« less

Numerical analysis of wet separation of particles by density differences

NASA Astrophysics Data System (ADS)

Markauskas, D.; Kruggel-Emden, H.

2017-07-01

Wet particle separation is widely used in mineral processing and plastic recycling to separate mixtures of particulate materials into further usable fractions due to density differences. This work presents efforts aiming to numerically analyze the wet separation of particles with different densities. In the current study the discrete element method (DEM) is used for the solid phase while the smoothed particle hydrodynamics (SPH) is used for modeling of the liquid phase. The two phases are coupled by the use of a volume averaging technique. In the current study, simulations of spherical particle separation were performed. In these simulations, a set of generated particles with two different densities is dropped into a rectangular container filled with liquid. The results of simulations with two different mixtures of particles demonstrated how separation depends on the densities of particles.

Channel response to sediment release: insights from a paired analysis of dam removal

USGS Publications Warehouse

Collins, Mathias J.; Snyder, Noah P.; Boardman, Graham; Banks, William S.; Andrews, Mary; Baker, Matthew E.; Conlon, Maricate; Gellis, Allen; McClain, Serena; Miller, Andrew; Wilcock, Peter

2017-01-01

Dam removals with unmanaged sediment releases are good opportunities to learn about channel response to abruptly increased bed material supply. Understanding these events is important because they affect aquatic habitats and human uses of floodplains. A longstanding paradigm in geomorphology holds that response rates to landscape disturbance exponentially decay through time. However, a previous study of the Merrimack Village Dam (MVD) removal on the Souhegan River in New Hampshire, USA, showed that an exponential function poorly described the early geomorphic response. Erosion of impounded sediments there was two-phased. We had an opportunity to quantitatively test the two-phase response model proposed for MVD by extending the record there and comparing it with data from the Simkins Dam removal on the Patapsco River in Maryland, USA. The watershed sizes are the same order of magnitude (102 km2), and at both sites low-head dams were removed (~3–4 m) and ~65 000 m3 of sand-sized sediments were discharged to low-gradient reaches. Analyzing four years of repeat morphometry and sediment surveys at the Simkins site, as well as continuous discharge and turbidity data, we observed the two-phase erosion response described for MVD. In the early phase, approximately 50% of the impounded sediment at Simkins was eroded rapidly during modest flows. After incision to base level and widening, a second phase began when further erosion depended on floods large enough to go over bank and access impounded sediments more distant from the newly-formed channel. Fitting functional forms to the data for both sites, we found that two-phase exponential models with changing decay constants fit the erosion data better than single-phase models. Valley width influences the two-phase erosion responses upstream, but downstream responses appear more closely related to local gradient, sediment re-supply from the upstream impoundments, and base flows.

Crack initiation modeling of a directionally-solidified nickel-base superalloy

NASA Astrophysics Data System (ADS)

Gordon, Ali Page

Combustion gas turbine components designed for application in electric power generation equipment are subject to periodic replacement as a result of cracking, damage, and mechanical property degeneration that render them unsafe for continued operation. In view of the significant costs associated with inspecting, servicing, and replacing damaged components, there has been much interest in developing models that not only predict service life, but also estimate the evolved microstructural state of the material. This thesis explains manifestations of microstructural damage mechanisms that facilitate fatigue crack nucleation in a newly-developed directionally-solidified (DS) Ni-base superalloy components exposed to elevated temperatures and high stresses. In this study, models were developed and validated for damage and life prediction using DS GTD-111 as the subject material. This material, proprietary to General Electric Energy, has a chemical composition and grain structure designed to withstand creep damage occurring in the first and second stage blades of gas-powered turbines. The service conditions in these components, which generally exceed 600°C, facilitate the onset of one or more damage mechanisms related to fatigue, creep, or environment. The study was divided into an empirical phase, which consisted of experimentally simulating service conditions in fatigue specimens, and a modeling phase, which entailed numerically simulating the stress-strain response of the material. Experiments have been carried out to simulate a variety of thermal, mechanical, and environmental operating conditions endured by longitudinally (L) and transversely (T) oriented DS GTD-111. Both in-phase and out-of-phase thermo-mechanical fatigue tests were conducted. In some cases, tests in extreme environments/temperatures were needed to isolate one or at most two of the mechanisms causing damage. Microstructural examinations were carried out via SEM and optical microscopy. A continuum crystal plasticity model was used to simulate the material behavior in the L and T orientations. The constitutive model was implemented in ABAQUS and a parameter estimation scheme was developed to obtain the material constants. A physically-based model was developed for correlating crack initiation life based on the experimental life data and predictions are made using the crack initiation model. Assuming a unique relationship between the damage fraction and cycle fraction with respect to cycles to crack initiation for each damage mode, the total crack initiation life has been represented in terms of the individual damage components (fatigue, creep-fatigue, creep, and oxidation-fatigue) observed at the end state of crack initiation.

Refractive-index-matched hydrogel materials for measuring flow-structure interactions

NASA Astrophysics Data System (ADS)

Byron, Margaret L.; Variano, Evan A.

2013-02-01

In imaging-based studies of flow around solid objects, it is useful to have materials that are refractive-index-matched to the surrounding fluid. However, materials currently in use are usually rigid and matched to liquids that are either expensive or highly viscous. This does not allow for measurements at high Reynolds number, nor accurate modeling of flexible structures. This work explores the use of two hydrogels (agarose and polyacrylamide) as refractive-index-matched models in water. These hydrogels are inexpensive, can be cast into desired shapes, and have flexibility that can be tuned to match biological materials. The use of water as the fluid phase allows this method to be implemented immediately in many experimental facilities and permits investigation of high-Reynolds-number phenomena. We explain fabrication methods and present a summary of the physical and optical properties of both gels, and then show measurements demonstrating the use of hydrogel models in quantitative imaging.

Gas dispersion and immobile gas volume in solid and porous particle biofilter materials at low air flow velocities.

PubMed

Sharma, Prabhakar; Poulsen, Tjalfe G

2010-07-01

Gas-phase dispersion in granular biofilter materials with a wide range of particle sizes was investigated using atmospheric air and nitrogen as tracer gases. Two types of materials were used: (1) light extended clay aggregates (LECA), consisting of highly porous particles, and (2) gravel, consisting of solid particles. LECA is a commercial material that is used for insulation, as a soil conditioner, and as a carrier material in biofilters for air cleaning. These two materials were selected to have approximately the same particle shape. Column gas transport experiments were conducted for both materials using different mean particle diameters, different particle size ranges, and different gas flow velocities. Measured breakthrough curves were modeled using the advection-dispersion equation modified for mass transfer between mobile and immobile gas phases. The results showed that gas dispersivity increased with increasing mean particle diameter for LECA but was independent of mean particle diameter for gravel. Gas dispersivity also increased with increasing particle size range for both media. Dispersivities in LECA were generally higher than for gravel. The mobile gas content in both materials increased with increasing gas flow velocity but it did not show any strong dependency on mean particle diameter or particle size range. The relative fraction of mobile gas compared with total porosity was highest for gravel and lowest for LECA likely because of its high internal porosity.

Thermal-mechanical modeling of laser ablation hybrid machining

NASA Astrophysics Data System (ADS)

Matin, Mohammad Kaiser

2001-08-01

Hard, brittle and wear-resistant materials like ceramics pose a problem when being machined using conventional machining processes. Machining ceramics even with a diamond cutting tool is very difficult and costly. Near net-shape processes, like laser evaporation, produce micro-cracks that require extra finishing. Thus it is anticipated that ceramic machining will have to continue to be explored with new-sprung techniques before ceramic materials become commonplace. This numerical investigation results from the numerical simulations of the thermal and mechanical modeling of simultaneous material removal from hard-to-machine materials using both laser ablation and conventional tool cutting utilizing the finite element method. The model is formulated using a two dimensional, planar, computational domain. The process simulation acronymed, LAHM (Laser Ablation Hybrid Machining), uses laser energy for two purposes. The first purpose is to remove the material by ablation. The second purpose is to heat the unremoved material that lies below the ablated material in order to ``soften'' it. The softened material is then simultaneously removed by conventional machining processes. The complete solution determines the temperature distribution and stress contours within the material and tracks the moving boundary that occurs due to material ablation. The temperature distribution is used to determine the distance below the phase change surface where sufficient ``softening'' has occurred, so that a cutting tool may be used to remove additional material. The model incorporated for tracking the ablative surface does not assume an isothermal melt phase (e.g. Stefan problem) for laser ablation. Both surface absorption and volume absorption of laser energy as function of depth have been considered in the models. LAHM, from the thermal and mechanical point of view is a complex machining process involving large deformations at high strain rates, thermal effects of the laser, removal of materials and contact between workpiece and tool. The theoretical formulation associated with LAHM for solving the thermal-mechanical problem using the finite element method is presented. The thermal formulation is incorporated in the user defined subroutines called by ABAQUS/Standard. The mechanical portion is modeled using ABAQUS/Explicit's general capabilities of modeling interactions involving contact and separation. The results obtained from the FEA simulations showed that the cutting force decrease considerably in both LAEM Surface Absorption (LARM-SA) and LAHM volume absorption (LAHM-VA) models relative to LAM model. It was observed that the HAZ can be expanded or narrowed depending on the laser speed and power. The cutting force is minimal at the last extent of the HAZ. In both the models the laser ablates material thus reducing material stiffness as well as relaxing the thermal stress. The stress values obtained showed compressive yield stress just below the ablated surface and chip. The failure occurs by conventional cutting where tensile stress exceeds the tensile strength of the material at that temperature. In this hybrid machining process the advantages of both the individual machining processes were realized.

Importance of the gas phase role to the prediction of energetic material behavior: An experimental study

NASA Astrophysics Data System (ADS)

Ali, A. N.; Son, S. F.; Asay, B. W.; Sander, R. K.

2005-03-01

Various thermal (radiative, conductive, and convective) initiation experiments are performed to demonstrate the importance of the gas phase role in combustion modeling of energetic materials (EM). A previously published condensed phase model that includes a predicted critical irradiance above which ignition is not possible is compared to experimental laser ignition results for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 2,4,6-trinitrotoluene (TNT). Experimental results conflict with the predicted critical irradiance concept. The failure of the model is believed to result from a misconception about the role of the gas phase in the ignition process of energetic materials. The model assumes that ignition occurs at the surface and that evolution of gases inhibits ignition. High speed video of laser ignition, oven cook-off and hot wire ignition experiments captures the ignition of HMX and TNT in the gas phase. A laser ignition gap test is performed to further evaluate the effect of gas phase laser absorption and gas phase disruption on the ignition process. Results indicate that gas phase absorption of the laser energy is probably not the primary factor governing the gas phase ignition observations. It is discovered that a critical gap between an HMX pellet and a salt window of 6mm±0.4mm exists below which ignition by CO2 laser is not possible at the tested irradiances of 29W /cm2 and 38W/cm2 for HMX ignition. These observations demonstrate that a significant disruption of the gas phase, in certain scenarios, will inhibit ignition, independent of any condensed phase processes. These results underscore the importance of gas phase processes and illustrate that conditions can exist where simple condensed phase models are inadequate to accurately predict the behavior of energetic materials.

Characteristics of Creep Damage for 60Sn-40Pb Solder Material

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wei, Y.; Chow, C.L.; Fang, H.E.

This paper presents a viscoplasticity model taking into account the effects of change in grain or phase size and damage on the characterization of creep damage in 60Sn-40Pb solder. Based on the theory of damage mechanics, a two-scalar damage model is developed for isotropic materials by introducing the free energy equivalence principle. The damage evolution equations are derived in terms of the damage energy release rates. In addition, a failure criterion is developed based on the postulation that a material element is said to have ruptured when the total damage accumulated in the element reaches a critical value. The damagemore » coupled viscoplasticity model is discretized and coded in a general-purpose finite element program known as ABAQUS through its user-defined material subroutine UMAT. To illustrate the application of the model, several example cases are introduced to analyze, both numerically and experimentally, the tensile creep behaviors of the material at three stress levels. The model is then applied to predict the deformation of a notched specimen under monotonic tension at room temperature (22 C). The results demonstrate that the proposed model can successfully predict the viscoplastic behavior of the solder material.« less

Thermal Infrared Spectroscopy and Modeled Mineralogy of Fine-Grained Mineral Mixtures: Implications for Martian Surface Mineralogy

NASA Astrophysics Data System (ADS)

Rampe, E. B.; Kraft, M. D.; Sharp, T. G.; Michalski, J. R.

2006-12-01

Spectral data suggest that the Martian surface may be chemically altered. However, TES data show evidence for abundant primary glass, and Mini-TES data from MER Spirit in the Columbia Hills identify primary basaltic glass in rocks that are believed to be altered (Haskin et al., 2005, Ming et al., 2006, Wang et al., 2006). Debate over whether the primary glass identified spectrally may be interpreted as alteration products, such as clay minerals and/or amorphous silica coatings (Wyatt and McSween, 2002, Kraft et al., 2003), has focused on their spectral similarities (Koeppen and Hamilton, 2005). We suggest that some of the putative primary glass may be due to nonlinear spectral mixing of primary and secondary phases. We created physical mixtures made up of a primary phase (augite, andesine, or a 50:50 weight percent mixture of augite and andesine) and a secondary phase (montmorillonite clay or amorphous silica in 2.5, 5, 10, and 20 weight percent abundances) to test how secondary phases affect primary mineral thermal infrared spectra and modeled mineralogies. We found that the presence of small to moderate amounts of secondary material strongly affect modeled mineralogies, cause the false identification of primary glass in abundances as high as 40 volume percent, and report modeled plagioclase to pyroxene ratios that differ from actual ratios in the mixtures. These results are important for the surface mineralogy of Mars because surface type two (ST2), which may be altered, has the highest modeled plagioclase to pyroxene ratio. The presence of alteration material on Mars may cause the false identification or overestimation of primary glass in TES and Mini-TES data and may cause incorrect modeling of primary phases on Mars.

Multiscale Modeling of Multiphase Fluid Flow

DTIC Science & Technology

2016-08-01

the disparate time and length scales involved in modeling fluid flow and heat transfer. Molecular dynamics simulations were carried out to provide a...fluid dynamics methods were used to investigate the heat transfer process in open-cell micro-foam with phase change material; enhancement of natural...Computational fluid dynamics, Heat transfer, Phase change material in Micro-foam, Molecular Dynamics, Multiphase flow, Multiscale modeling, Natural

The effect of surface-bulk potential difference on the kinetics of intercalation in core-shell active cathode particles

NASA Astrophysics Data System (ADS)

Kazemiabnavi, Saeed; Malik, Rahul; Orvananos, Bernardo; Abdellahi, Aziz; Ceder, Gerbrand; Thornton, Katsuyo

2018-04-01

Surface modification of active cathode particles is commonly observed in battery research as either a surface phase evolving during the cycling process, or intentionally engineered to improve capacity retention, rate capability, and/or thermal stability of the cathode material. Here, a continuum-scale model is developed to simulate the galvanostatic charge/discharge of a cathode particle with core-shell heterostructure. The particle is assumed to be comprised of a core material encapsulated by a thin layer of a second phase that has a different open-circuit voltage. The effect of the potential difference between the surface and bulk phases (Ω) on the kinetics of lithium intercalation and the galvanostatic charge/discharge profiles is studied at different values of Ω, C-rates, and exchange current densities. The difference between the Li chemical potential in the surface and bulk phases of the cathode particle results in a concentration difference between these two phases. This leads to a charge/discharge asymmetry in the galvanostatic voltage profiles, causing a decrease in the accessible capacity of the particle. These effects are more significant at higher magnitudes of surface-bulk potential difference. The proposed model provides detailed insight into the kinetics and voltage behavior of the intercalation/de-intercalation processes in core-shell heterostructure cathode particles.

Modeling and impacts of the latent heat of phase change and specific heat for phase change materials

NASA Astrophysics Data System (ADS)

Scoggin, J.; Khan, R. S.; Silva, H.; Gokirmak, A.

2018-05-01

We model the latent heats of crystallization and fusion in phase change materials with a unified latent heat of phase change, ensuring energy conservation by coupling the heat of phase change with amorphous and crystalline specific heats. We demonstrate the model with 2-D finite element simulations of Ge2Sb2Te5 and find that the heat of phase change increases local temperature up to 180 K in 300 nm × 300 nm structures during crystallization, significantly impacting grain distributions. We also show in electrothermal simulations of 45 nm confined and 10 nm mushroom cells that the higher amorphous specific heat predicted by this model increases nucleation probability at the end of reset operations. These nuclei can decrease set time, leading to variability, as demonstrated for the mushroom cell.

Reentrant and Isostructural Transitions in the Cluster-Crystal Forming GEM-4

NASA Astrophysics Data System (ADS)

Zhang, Kai; Charbonneau, Patrick; Mladek, Bianca

2011-03-01

Systems governed by soft, bounded, purely repulsive interactions show two possible equilibrium behaviors under compression: reentrant melting, as in the Gaussian core model (GCM), or clustering, as in the penetrable sphere model (PSM). The generalized exponential model of power 4 (GEM-4), which is the intermedia of the GCM and PSM with a simple isotropic pair interaction u (r) ~e-r4 , is thought to belong to the second family and was indeed found to form clusters at sufficiently high densities at high temperatures. Here, we present the low-temperature behavior of GEM-4 through Monte Carlo simulations using a specially developed free energy integration scheme. We find the phase behavior to be hybrid between the GCM and the PSM limits, showing a surprisingly rich phase behavior in spite of the simplicity of the interaction form. For instance, S- shaped doubly reentrant phase sequences and evidence of a cascade of critical isostructural transitions between crystals of different average lattice site occupancy are observed. The possible annihilation of lattice sites and accompanying clustering moreover leads to an unusual softening upon compression, which suggest that these materials may have interesting mechanical properties. We discuss possible experimental realizations and challenges of this class of materials.

Environmentally Friendly Method: Development and Application to Carbon Aerogel as Sorbent for Solid-Phase Extraction.

PubMed

Dong, Sheying; Huang, Guiqi; Su, Meiling; Huang, Tinglin

2015-10-14

We developed two simple, fast, and environmentally friendly methods using carbon aerogel (CA) and magnetic CA (mCA) materials as sorbents for micro-solid-phase extraction (μ-SPE) and magnetic solid-phase extraction (MSPE) techniques. The material performances such as adsorption isotherm, adsorption kinetics, and specific surface area were discussed by N2 adsorption-desorption isotherm measurements, ultraviolet and visible (UV-vis) spectrophotometry, scanning electron microscopy (SEM), and high resolution transmission electron microscopy (HR-TEM). The experimental results proved that the heterogeneities of CA and mCA were well modeled with the Freundlich isotherm model, and the sorption process well followed the pseudo-second-order rate equation. Moreover, plant growth regulators (PGRs) such as kinetin (6-KT), 6-benzylaminopurine (6-BA), 2,4-dichlorophenoxyacetic acid (2,4-D), and uniconazole (UN) in a reservoir raw water sample were selected as the evaluation of applicability for the proposed μ-SPE and MSPE techniques using high performance liquid chromatography (HPLC). The experimental conditions of two methods such as the amount of sorbent, extraction time, pH, salt concentration, and desorption conditions were studied. Under the optimized conditions, two extraction methods provided high recoveries (89-103%), low the limits of detection (LODs) (0.01-0.2 μg L(-1)), and satisfactory analytical features in terms of precision (relative standard deviation, RSD, 1.7-5.1%, n=3). This work demonstrates the feasibility and the potential of CA and mCA materials as sorbents for μ-SPE and MSPE techniques. Besides, it also could serve as a basis for future development of other functional CAs in pretreatment technology and make them valuable for analysis of pollutants in environmental applications.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rikvold, Per Arne; Brown, Gregory; Miyashita, Seiji

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean- field method for a simplified model of a spin-crossovermaterialwith a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice S = 1/2 Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley ( equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical end points and mean-field critical points surrounded by horn-shapedmore » regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. As a result, we believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.« less

Quantum spin Hall phase in 2D trigonal lattice

DOE PAGES

Wang, Z. F.; Jin, Kyung -Hwan; Liu, Feng

2016-09-07

The quantum spin Hall (QSH) phase is an exotic phenomena in condensed-matter physics. Here we show that a minimal basis of three orbitals (s, p x, p y) is required to produce a QSH phase via nearest-neighbour hopping in a two-dimensional trigonal lattice. Tight-binding model analyses and calculations show that the QSH phase arises from a spin–orbit coupling (SOC)-induced s–p band inversion or p–p bandgap opening at Brillouin zone centre (Γ point), whose topological phase diagram is mapped out in the parameter space of orbital energy and SOC. Remarkably, based on first-principles calculations, this exact model of QSH phase ismore » shown to be realizable in an experimental system of Au/GaAs(111) surface with an SOC gap of ~73 meV, facilitating the possible room-temperature measurement. Finally, our results will extend the search for substrate supported QSH materials to new lattice and orbital types.« less

Modeling of Shock Waves with Multiple Phase Transitions in Condensed Materials

NASA Astrophysics Data System (ADS)

Missonnier, Marc; Heuzé, Olivier

2006-07-01

When a shock wave crosses a solid material and subjects it to solid-solid or solid-liquid phase transition, related phenomena occur: shock splitting, and the corresponding released shock wave after reflection. Modelling of these phenomena raises physical and numerical issues. After shock loading, such materials can reach different kinds of states: single-phase states, binary-phase states, and triple points. The thermodynamic path can be studied and easily understood in the (V,E) or (V,S) planes. In the case of 3 phase tin (β,γ, and liquid) submitted to shock waves, seven states can occur: β,γ, liquid, β-γ, β-liquid, γ-liquid, and β-γ-liquid. After studying the thermodynamic properties with a complete 3-phase Equation of State, we show the existence of these seven states with a hydrodynamic simulation.

The existence of a temperature-driven solid solution in LixFePO4 for 0 <= x <= 1

NASA Astrophysics Data System (ADS)

Delacourt, Charles; Poizot, Philippe; Tarascon, Jean-Marie; Masquelier, Christian

2005-03-01

Lithium-ion batteries have revolutionized the powering of portable electronics. Electrode reactions in these electrochemical systems are based on reversible insertion/deinsertion of Li+ ions into the host electrode material with a concomitant addition/removal of electrons into the host. If such batteries are to find a wider market such as the automotive industry, less expensive positive electrode materials will be required, among which LiFePO4 is a leading contender. An intriguing fundamental problem is to understand the fast electrochemical response from the poorly electronic conducting two-phase LiFePO4/FePO4 system. In contrast to the well-documented two-phase nature of this system at room temperature, we give the first experimental evidence of a solid solution LixFePO4 (0 <= x <= 1) at 450 °C, and two new metastable phases at room temperature with Li0.75FePO4 and Li0.5FePO4 composition. These experimental findings challenge theorists to improve predictive models commonly used in the field. Our results may also lead to improved performances of these electrodes at elevated temperatures.

Thermostructural Analysis of Carbon Cloth Phenolic Material Tested at the Laser Hardened Material Evaluation Laboratory

NASA Technical Reports Server (NTRS)

Clayton, J. Louie; Ehle, Curt; Saxon, Jeff (Technical Monitor)

2002-01-01

RSRM nozzle liner components have been analyzed and tested to explore the occurrence of anomalous material performance known as pocketing erosion. Primary physical factors that contribute to pocketing seem to include the geometric permeability, which governs pore pressure magnitudes and hence load, and carbon fiber high temperature tensile strength, which defines a material limiting capability. The study reports on the results of a coupled thermostructural finite element analysis of Carbon Cloth Phenolic (CCP) material tested at the Laser Hardened Material Evaluation Laboratory (the LHMEL facility). Modeled test configurations will be limited to the special case of where temperature gradients are oriented perpendicular to the composite material ply angle. Analyses were conducted using a transient, one-dimensional flow/thermal finite element code that models pore pressure and temperature distributions and in an explicitly coupled formulation, passes this information to a 2-dimensional finite element structural model for determination of the stress/deformation behavior of the orthotropic fiber/matrix CCP. Pore pressures are generated by thermal decomposition of the phenolic resin which evolve as a multi-component gas phase which is partially trapped in the porous microstructure of the composite. The nature of resultant pressures are described by using the Darcy relationships which have been modified to permit a multi-specie mass and momentum balance including water vapor condensation. Solution to the conjugate flow/thermal equations were performed using the SINDA code. Of particular importance to this problem was the implementation of a char and deformation state dependent (geometric) permeability as describing a first order interaction between the flow/thermal and structural models. Material property models are used to characterize the solid phase mechanical stiffness and failure. Structural calculations were performed using the ABAQUS code. Iterations were made between the two codes involving the dependent variables temperature, pressure and across-ply strain level. Model results comparisons are made for three different surface heat rates and dependent variable sensitivities discussed for the various cases.

Computational Modeling of Microstructural-Evolution in AISI 1005 Steel During Gas Metal Arc Butt Welding

NASA Astrophysics Data System (ADS)

Grujicic, M.; Ramaswami, S.; Snipes, J. S.; Yavari, R.; Arakere, A.; Yen, C.-F.; Cheeseman, B. A.

2013-05-01

A fully coupled (two-way), transient, thermal-mechanical finite-element procedure is developed to model conventional gas metal arc welding (GMAW) butt-joining process. Two-way thermal-mechanical coupling is achieved by making the mechanical material model of the workpiece and the weld temperature-dependent and by allowing the potential work of plastic deformation resulting from large thermal gradients to be dissipated in the form of heat. To account for the heat losses from the weld into the surroundings, heat transfer effects associated with natural convection and radiation to the environment and thermal-heat conduction to the adjacent workpiece material are considered. The procedure is next combined with the basic physical-metallurgy concepts and principles and applied to a prototypical (plain) low-carbon steel (AISI 1005) to predict the distribution of various crystalline phases within the as-welded material microstructure in different fusion zone and heat-affected zone locations, under given GMAW-process parameters. The results obtained are compared with available open-literature experimental data to provide validation/verification for the proposed GMAW modeling effort.

Spatial and temporal modeling of sub- and supercritical thermal energy storage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tse, LA; Ganapathi, GB; Wirz, RE

2014-05-01

This paper describes a thermodynamic model that simulates the discharge cycle of a single-tank thermal energy storage (TES) system that can operate from the two-phase (liquid-vapor) to supercritical regimes for storage fluid temperatures typical of concentrating solar power plants. State-of-the-art TES design utilizes a two-tank system with molten nitrate salts; one major problem is the high capital cost of the salts (International Renewable Energy Agency, 2012). The alternate approach explored here opens up the use of low-cost fluids by considering operation at higher pressures associated with the two-phase and supercritical regimes. The main challenge to such a system is itsmore » high pressures and temperatures which necessitate a relatively high-cost containment vessel that represents a large fraction of the system capital cost. To mitigate this cost, the proposed design utilizes a single-tank TES system, effectively halving the required wall material. A single-tank approach also significantly reduces the complexity of the system in comparison to the two-tank systems, which require expensive pumps and external heat exchangers. A thermodynamic model is used to evaluate system performance; in particular it predicts the volume of tank wall material needed to encapsulate the storage fluid. The transient temperature of the tank is observed to remain hottest at the storage tank exit, which is beneficial to system operation. It is also shown that there is an optimum storage fluid loading that generates a given turbine energy output while minimizing the required tank wall material. Overall, this study explores opportunities to further improve current solar thermal technologies. The proposed single-tank system shows promise for decreasing the cost of thermal energy storage. (C) 2014 Elsevier Ltd. All rights reserved.« less

Systematic approaches to layered materials with strong electron correlations

NASA Astrophysics Data System (ADS)

Chung, Chung-Hou

I present systematic large-N approaches to study the ground state magnetic orderings and charge transport of layered materials with strong electron correlations, including the organic material kappa-(BEDT-TTF)2X, and the antiferromagnetic insulators Cs2CuCl4 and SrCu2(BO3) 2. I model the electronic properties of the organic materials kappa-(BEDT-TTF) 2X with a fermionic SU(N) Hubbard-Heisenberg model on an anisotropic triangular lattice. The ground state phase diagram shows a metal-insulator transition and a depression of the density of states in the metallic phase which are consistent with the experiments. The magnetic properties of kappa-(BEDT-TTF) 2X are modeled by a bosonic Sp(N) quantum Heisenberg antiferromagnet on the same lattice. The phase diagram consists of five different phases as a function of the size of the spin and the degree of frustration: the Neel ordered phase, a (pi, pi) short-range-order (SRO) phase, an incommensurate (q, q) long-range-order (LRO) phase, a (q, q) SRO phase, and a decoupled chain phase. I apply the same Sp(N) approach on the same triangular lattice to model the magnetic properties of Cs2CuCl 4 both with and without a magnetic field. At zero field, I find the ground state either exhibits incommensurate spin order, or is in a quantum disordered phase with deconfined spin-1/2 excitations and topological order. The Sp(N) calculation of spin excitation spectrum shows a large upward quantum renormalization consistent with that seen in experiments. For fields perpendicular to the plane of spin rotation, I find that the spins form an incommensurate "cone" of polarization up to a saturation field where all spins are fully polarized. There is a large quantum renormalization of the zero-field incommensuration. The results are in apparent agreement with neutron scattering experiments. Finally, the magnetic properties of the insulator SrCu2(BO 3)2 is modeled by the Sp(N) quantum antiferromagnet on the Shastry-Sutherland lattice. In addition to the familiar Neel and dimer phases, I find a confining phase with plaquette order, and a topologically ordered phase with deconfined S = 1/2 spinons and helical spin correlations. The deconfined phase is contiguous to the dimer phase, and in a regime of couplings close to those appropriate for the material.

Phase change energy storage for solar dynamic power systems

NASA Technical Reports Server (NTRS)

Chiaramonte, F. P.; Taylor, J. D.

1992-01-01

This paper presents the results of a transient computer simulation that was developed to study phase change energy storage techniques for Space Station Freedom (SSF) solar dynamic (SD) power systems. Such SD systems may be used in future growth SSF configurations. Two solar dynamic options are considered in this paper: Brayton and Rankine. Model elements consist of a single node receiver and concentrator, and takes into account overall heat engine efficiency and power distribution characteristics. The simulation not only computes the energy stored in the receiver phase change material (PCM), but also the amount of the PCM required for various combinations of load demands and power system mission constraints. For a solar dynamic power system in low earth orbit, the amount of stored PCM energy is calculated by balancing the solar energy input and the energy consumed by the loads corrected by an overall system efficiency. The model assumes an average 75 kW SD power system load profile which is connected to user loads via dedicated power distribution channels. The model then calculates the stored energy in the receiver and subsequently estimates the quantity of PCM necessary to meet peaking and contingency requirements. The model can also be used to conduct trade studies on the performance of SD power systems using different storage materials.

Phase change energy storage for solar dynamic power systems

NASA Astrophysics Data System (ADS)

Chiaramonte, F. P.; Taylor, J. D.

This paper presents the results of a transient computer simulation that was developed to study phase change energy storage techniques for Space Station Freedom (SSF) solar dynamic (SD) power systems. Such SD systems may be used in future growth SSF configurations. Two solar dynamic options are considered in this paper: Brayton and Rankine. Model elements consist of a single node receiver and concentrator, and takes into account overall heat engine efficiency and power distribution characteristics. The simulation not only computes the energy stored in the receiver phase change material (PCM), but also the amount of the PCM required for various combinations of load demands and power system mission constraints. For a solar dynamic power system in low earth orbit, the amount of stored PCM energy is calculated by balancing the solar energy input and the energy consumed by the loads corrected by an overall system efficiency. The model assumes an average 75 kW SD power system load profile which is connected to user loads via dedicated power distribution channels. The model then calculates the stored energy in the receiver and subsequently estimates the quantity of PCM necessary to meet peaking and contingency requirements. The model can also be used to conduct trade studies on the performance of SD power systems using different storage materials.

An agent-based method for simulating porous fluid-saturated structures with indistinguishable components

NASA Astrophysics Data System (ADS)

Kashani, Jamal; Pettet, Graeme John; Gu, YuanTong; Zhang, Lihai; Oloyede, Adekunle

2017-10-01

Single-phase porous materials contain multiple components that intermingle up to the ultramicroscopic level. Although the structures of the porous materials have been simulated with agent-based methods, the results of the available methods continue to provide patterns of distinguishable solid and fluid agents which do not represent materials with indistinguishable phases. This paper introduces a new agent (hybrid agent) and category of rules (intra-agent rule) that can be used to create emergent structures that would more accurately represent single-phase structures and materials. The novel hybrid agent carries the characteristics of system's elements and it is capable of changing within itself, while also responding to its neighbours as they also change. As an example, the hybrid agent under one-dimensional cellular automata formalism in a two-dimensional domain is used to generate patterns that demonstrate the striking morphological and characteristic similarities with the porous saturated single-phase structures where each agent of the ;structure; carries semi-permeability property and consists of both fluid and solid in space and at all times. We conclude that the ability of the hybrid agent to change locally provides an enhanced protocol to simulate complex porous structures such as biological tissues which could facilitate models for agent-based techniques and numerical methods.

Exactly Solvable Models for Topological Phases of Matter

NASA Astrophysics Data System (ADS)

Tarantino, Nicolas Alessandro

Topological systems are characterized by some collection of features which remain unchanged under deformations of the Hamiltonian which leave the band gap open. The earliest examples of these were free fermion systems, allowing us to study the band structure to determine if a candidate material supports topological features. However, we can also ask the reversed question, i.e. Given a band gap, what topological features can be engineered? This classification problem proved to have numerous answers depending on which extra assumptions we allow, producing many candidate phases. While free fermion topological features could be classified by their band structures (culminating in the 10-fold way), strongly interacting systems defied this approach, and so classification outstripped the construction of even the most elementary Hamiltonians, leaving us with a number of phases which could exist, but do not have a single strongly interacting representative. The purpose of this thesis is to resolve this in certain cases by constructing commuting projector models (CPM), a class of exactly solvable models, for two types of topological phases, known as symmetry enriched topological (SET) order and fermionic symmetry protected topological (SPT) phases respectively. After introducing the background and history of commuting projector models, we will move on to the details of how these Hamiltonians are built. In the first case, we construct a CPM for a SET, showing how to encode the necessary group cohomology data into a lattice model. In the second, we construct a CPM for a fermionic SPT, and find that we must include a combinatorial representation of a spin structure to make the model consistent. While these two projects were independent, they are linked thematically by a technique known as decoration, where extra data is encoded onto simple models to generate exotic phases.

Dynamic interaction of two-phase debris flow with pyramidal defense structures: An optimal strategy to efficiently protecting the desired area

NASA Astrophysics Data System (ADS)

Kattel, Parameshwari; Kafle, Jeevan; Fischer, Jan-Thomas; Mergili, Martin; Tuladhar, Bhadra Man; Pudasaini, Shiva P.

2017-04-01

In this work we analyze the dynamic interaction of two phase debris flows with pyramidal obstacles. To simulate the dynamic interaction of two-phase debris flow (a mixture of solid particles and viscous fluid) with obstacles of different dimensions and orientations, we employ the general two-phase mass flow model (Pudasaini, 2012). The model consists of highly non-linear partial differential equations representing the mass and momentum conservations for both solid and fluid. Besides buoyancy, the model includes some dominant physical aspects of the debris flows such as generalized drag, virtual mass and non-Newtonian viscous stress as induced by the gradient of solid-volume-fraction. Simulations are performed with high-resolution numerical schemes to capture essential dynamics, including the strongly re-directed flow with multiple stream lines, mass arrest and debris-vacuum generation when the rapidly cascading debris mass suddenly encounters the obstacle. The solid and fluid phases show fundamentally different interactions with obstacles, flow spreading and dispersions, run-out dynamics, and deposition morphology. A forward-facing pyramid deflects the mass wider, and a rearward-facing pyramid arrests a portion of solid-mass at its front. Our basic study reveals that appropriately installed obstacles, their dimensions and orientations have a significant influence on the flow dynamics, material redistribution and redirection. The precise knowledge of the change in dynamics is of great importance for the optimal and effective protection of designated areas along the mountain slopes and the runout zones. Further important results are, that specific installations lead to redirect either solid, or fluid, or both, in the desired amounts and directions. The present method of the complex interactions of real two-phase mass flows with the obstacles may help us to construct defense structures and to design advanced and physics-based engineering solutions for the prevention and mitigation of natural hazards caused by geophysical mass flows. References: Pudasaini, S. P. (2012): A general two-phase debris flow model. J. Geophys. Res. 117, F03010, doi: 10.1029/ 2011JF002186.

A phase field dislocation dynamics model for a bicrystal interface system: An investigation into dislocation slip transmission across cube-on-cube interfaces

DOE PAGES

Zeng, Y.; Hunter, A.; Beyerlein, I. J.; ...

2015-09-14

In this study, we present a phase field dislocation dynamics formulation designed to treat a system comprised of two materials differing in moduli and lattice parameters that meet at a common interface. We apply the model to calculate the critical stress τ crit required to transmit a perfect dislocation across the bimaterial interface with a cube-on-cube orientation relationship. The calculation of τ crit accounts for the effects of: 1) the lattice mismatch (misfit or coherency stresses), 2) the elastic moduli mismatch (Koehler forces or image stresses), and 3) the formation of the residual dislocation in the interface. Our results showmore » that the value of τ crit associated with the transmission of a dislocation from material 1 to material 2 is not the same as that from material 2 to material 1. Dislocation transmission from the material with the lower shear modulus and larger lattice parameter tends to be easier than the reverse and this apparent asymmetry in τ crit generally increases with increases in either lattice or moduli mismatch or both. In efforts to clarify the roles of lattice and moduli mismatch, we construct an analytical model for τcrit based on the formation energy of the residual dislocation. We show that path dependence in this energetic barrier can explain the asymmetry seen in the calculated τ crit values.« less

dc properties of series-parallel arrays of Josephson junctions in an external magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lewandowski, S.J.

1991-04-01

A detailed dc theory of superconducting multijunction interferometers has previously been developed by several authors for the case of parallel junction arrays. The theory is now extended to cover the case of a loop containing several junctions connected in series. The problem is closely associated with high-{ital T}{sub {ital c}} superconductors and their clusters of intrinsic Josephson junctions. These materials exhibit spontaneous interferometric effects, and there is no reason to assume that the intrinsic junctions form only parallel arrays. A simple formalism of phase states is developed in order to express the superconducting phase differences across the junctions forming amore » series array as functions of the phase difference across the weakest junction of the system, and to relate the differences in critical currents of the junctions to gaps in the allowed ranges of their phase functions. This formalism is used to investigate the energy states of the array, which in the case of different junctions are split and separated by energy barriers of height depending on the phase gaps. Modifications of the washboard model of a single junction are shown. Next a superconducting inductive loop containing a series array of two junctions is considered, and this model is used to demonstrate the transitions between phase states and the associated instabilities. Finally, the critical current of a parallel connection of two series arrays is analyzed and shown to be a multivalued function of the externally applied magnetic flux. The instabilities caused by the presence of intrinsic serial junctions in granular high-{ital T}{sub {ital c}} materials are pointed out as a potential source of additional noise.« less

Multilayer Pressure Vessel Materials Testing and Analysis Phase 2

NASA Technical Reports Server (NTRS)

Popelar, Carl F.; Cardinal, Joseph W.

2014-01-01

To provide NASA with a suite of materials strength, fracture toughness and crack growth rate test results for use in remaining life calculations for the vessels described above, Southwest Research Institute® (SwRI®) was contracted in two phases to obtain relevant material property data from a representative vessel. An initial characterization of the strength, fracture and fatigue crack growth properties was performed in Phase 1. Based on the results and recommendations of Phase 1, a more extensive material property characterization effort was developed in this Phase 2 effort. This Phase 2 characterization included additional strength, fracture and fatigue crack growth of the multilayer vessel and head materials. In addition, some more limited characterization of the welds and heat affected zones (HAZs) were performed. This report

Anderson localization in metamaterials with compositional disorder

NASA Astrophysics Data System (ADS)

Torres-Herrera, E. J.; Izrailev, F. M.; Makarov, N. M.

2011-11-01

We consider one-dimensional periodic-on-average bi-layered models with random perturbations in dielectric constants of both basic slabs composing the structure unit-cell. We show that when the thicknesses da and db of basic layers are essentially nonequal, da ≠ db, the localization length Lloc is described by the universal expression for two cases: (a) both layers are made from right-handed materials (the RH-RH model), (b) the a layers are of a right-handed material while the b layers are of a left-handed material (the RH-LH model). For these models the derived expression for Lloc includes all possible correlations between two disorders. However, when da = db the RH-LH model exhibits a highly nontrivial properties originated from inhomogeneous distribution of the phase of propagating wave, even in the case of white-noise disorder. We analytically show that in this case the localization length diverges in the conventional second order in perturbation parameters. Therefore, recently numerically discovered anomalies in Lloc are due to the next order of approximation. On the other hand, for the RH-RH model the general expression for Lloc remains valid for da = db as well.

Minimization of Poisson’s ratio in anti-tetra-chiral two-phase structure

NASA Astrophysics Data System (ADS)

Idczak, E.; Strek, T.

2017-10-01

One of the most important goal of modern material science is designing structures which exhibit appropriate properties. These properties can be obtained by optimization methods which often use numerical calculations e.g. finite element method (FEM). This paper shows the results of topological optimization which is used to obtain the greatest possible negative Poisson’s ratio of the two-phase composite. The shape is anti-tetra-chiral two-dimensional unit cell of the whole lattice structure which has negative Poisson’s ratio when it is built of one solid material. Two phase used in optimization are two solid materials with positive Poisson’s ratio and Young’s modulus. Distribution of reinforcement hard material inside soft matrix material in anti-tetra-chiral domain influenced mechanical properties of structure. The calculations shows that the resultant structure has negative Poisson’s ratio even eight times smaller than homogenous anti-tetra chiral structure made of classic one material. In the analysis FEM is connected with algorithm Method of Moving Asymptote (MMA). The results of materials’ properties parameters are described and calculated by means of shape interpolation scheme - Solid Isotropic Material with Penalization (SIMP) method.

Dynamics of Mantle Plume Controlled by both Post-spinel and Post-garnet Phase Transitions

NASA Astrophysics Data System (ADS)

Liu, H.; Leng, W.

2017-12-01

Mineralogical studies indicate that two major phase transitions occur near 660 km depth in the Earth's pyrolitic mantle: the ringwoodite (Rw) to perovskite (Pv) + magnesiowüstite (Mw) and majorite (Mj) to perovskite (Pv) phase transitions. Seismological results also show a complicated phase boundary structure for plume regions at this depth, including broad pulse, double reflections and depressed 660 km discontinuity beneath hot regions etc… These observations have been attributed to the co-existence of these two phase transformations. However, previous geodynamical modeling mainly focused on the effects of Rw-Pv+Mw phase transition on the plume dynamics and largely neglected the effects of Mj-Pv phase transition. Here we develop a 3-D regional spherical geodynamic model to study the influence of the combination of Rw - Pv+Mw and Mj - Pv phase transitions on plume dynamics, including the topography fluctuation of 660 km discontinuity, plume shape and penetration capability of plume. Our results show that (1) a double phase boundary occurs at the hot center area of plume while for other regions with relatively lower temperature the phase boundary is single and flat, which respectively corresponds to the double reflections in the seismic observations and a high velocity prism-like structure at the top of 660 km discontinuity; (2) a large amount of low temperature plume materials could be trapped to form a complex trapezoid overlying the 660 km depth; (3) Mj - Pv phase change strongly enhances the plume penetration capability at 660 km depth, which significantly increases the plume mass flux due to the increased plume radius, but significantly reduces plume heat flux due to the decreased plume temperature in the upper mantle. Our model results provide new enlightenments for better constraining seismic structure and mineral reactions at 660 km phase boundaries.

LEACHING OF METALS FROM HOUSEHOLD PLUMBING MATERIALS: IMPACT OF HOME WATER SOFTENERS

EPA Science Inventory

A pilot plant study was conducted to evaluate the effects of household ion exchange softening on the leaching of metals from home plumbing materials. The study was conducted in two phases on two different water qualities. Phase I was conducted using a finished tap water having a...

Mean-field study of correlation-induced antisymmetric spin-orbit coupling in a two-orbital honeycomb model

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

2018-05-01

We investigate a two-orbital Hubbard model on a honeycomb structure, with a special focus on the antisymmetric spin-orbit coupling (ASOC) induced by symmetry breaking in the electronic degrees of freedom. By investigating the ground-state phase diagram by the mean-field approximation in addition to the analysis in the strong correlation limit, we obtain a variety of symmetry-broken phases that induce different types of effective ASOCs by breaking of spatial inversion symmetry. We find several unusual properties emergent from the ASOCs, such as a linear magnetoelectric effect in a spin-orbital ordered phase at 1/4 filling and a spin splitting in the band structure in charge ordered phases at 1/4 and 1/2 fillings. We also show that a staggered potential on the honeycomb structure leads to another type of ASOC, which gives rise to a valley splitting in the band structure at 1/2 filling. We discuss the experimental relevance of our results to candidate materials including transition metal dichalcogenides and trichalcogenides.

Molecular Simulation of the Free Energy for the Accurate Determination of Phase Transition Properties of Molecular Solids

NASA Astrophysics Data System (ADS)

Sellers, Michael; Lisal, Martin; Brennan, John

2015-06-01

Investigating the ability of a molecular model to accurately represent a real material is crucial to model development and use. When the model simulates materials in extreme conditions, one such property worth evaluating is the phase transition point. However, phase transitions are often overlooked or approximated because of difficulty or inaccuracy when simulating them. Techniques such as super-heating or super-squeezing a material to induce a phase change suffer from inherent timescale limitations leading to ``over-driving,'' and dual-phase simulations require many long-time runs to seek out what frequently results in an inexact location of phase-coexistence. We present a compilation of methods for the determination of solid-solid and solid-liquid phase transition points through the accurate calculation of the chemical potential. The methods are applied to the Smith-Bharadwaj atomistic potential's representation of cyclotrimethylene trinitramine (RDX) to accurately determine its melting point (Tm) and the alpha to gamma solid phase transition pressure. We also determine Tm for a coarse-grain model of RDX, and compare its value to experiment and atomistic counterpart. All methods are employed via the LAMMPS simulator, resulting in 60-70 simulations that total 30-50 ns. Approved for public release. Distribution is unlimited.

Selecting polymers for two-phase partitioning bioreactors (TPPBs): Consideration of thermodynamic affinity, crystallinity, and glass transition temperature.

PubMed

Bacon, Stuart L; Peterson, Eric C; Daugulis, Andrew J; Parent, J Scott

2015-01-01

Two-phase partitioning bioreactor technology involves the use of a secondary immiscible phase to lower the concentration of cytotoxic solutes in the fermentation broth to subinhibitory levels. Although polymeric absorbents have attracted recent interest due to their low cost and biocompatibility, material selection requires the consideration of properties beyond those of small molecule absorbents (i.e., immiscible organic solvents). These include a polymer's (1) thermodynamic affinity for the target compound, (2) degree of crystallinity (wc ), and (3) glass transition temperature (Tg ). We have examined the capability of three thermodynamic models to predict the partition coefficient (PC) for n-butyric acid, a fermentation product, in 15 polymers. Whereas PC predictions for amorphous materials had an average absolute deviation (AAD) of ≥16%, predictions for semicrystalline polymers were less accurate (AAD ≥ 30%). Prediction errors were associated with uncertainties in determining the degree of crystallinity within a polymer and the effect of absorbed water on n-butyric acid partitioning. Further complications were found to arise for semicrystalline polymers, wherein strongly interacting solutes increased the polymer's absorptive capacity by actually dissolving the crystalline fraction. Finally, we determined that diffusion limitations may occur for polymers operating near their Tg , and that the Tg can be reduced by plasticization by water and/or solute. This study has demonstrated the impact of basic material properties that affects the performance of polymers as sequestering phases in TPPBs, and reflects the additional complexity of polymers that must be taken into account in material selection. © 2015 American Institute of Chemical Engineers.

Type-I and type-II topological nodal superconductors with s -wave interaction

NASA Astrophysics Data System (ADS)

Huang, Beibing; Yang, Xiaosen; Xu, Ning; Gong, Ming

2018-01-01

Topological nodal superconductors with protected gapless points in momentum space are generally realized based on unconventional pairings. In this work we propose a minimal model to realize these topological nodal phases with only s -wave interaction. In our model the linear and quadratic spin-orbit couplings along the two orthogonal directions introduce anisotropic effective unconventional pairings in momentum space. This model may support different nodal superconducting phases characterized by either an integer winding number in BDI class or a Z2 index in D class at the particle-hole invariant axes. In the vicinity of the nodal points the effective Hamiltonian can be described by either type-I or type-II Dirac equations, and the Lifshitz transition from type-I nodal phases to type-II nodal phases can be driven by external in-plane magnetic fields. We show that these nodal phases are robust against weak impurities, which only slightly renormalizes the momentum-independent parameters in the impurity-averaged Hamiltonian, thus these phases are possible to be realized in experiments with real semi-Dirac materials. The smoking-gun evidences to verify these phases based on scanning tunneling spectroscopy method are also briefly discussed.

Performance of a Steel/Oxide Composite Waste Form for Combined Waste Steams from Advanced Electrochemical Processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Indacochea, J. E.; Gattu, V. K.; Chen, X.

The results of electrochemical corrosion tests and modeling activities performed collaboratively by researchers at the University of Illinois at Chicago and Argonne National Laboratory as part of workpackage NU-13-IL-UIC-0203-02 are summarized herein. The overall objective of the project was to develop and demonstrate testing and modeling approaches that could be used to evaluate the use of composite alloy/ceramic materials as high-level durable waste forms. Several prototypical composite waste form materials were made from stainless steels representing fuel cladding, reagent metals representing metallic fuel waste streams, and reagent oxides representing oxide fuel waste streams to study the microstructures and corrosion behaviorsmore » of the oxide and alloy phases. Microelectrodes fabricated from small specimens of the composite materials were used in a series of electrochemical tests to assess the corrosion behaviors of the constituent phases and phase boundaries in an aggressive acid brine solution at various imposed surface potentials. The microstructures were characterized in detail before and after the electrochemical tests to relate the electrochemical responses to changes in both the electrode surface and the solution composition. The results of microscopic, electrochemical, and solution analyses were used to develop equivalent circuit and physical models representing the measured corrosion behaviors of the different materials pertinent to long-term corrosion behavior. This report provides details regarding (1) the production of the composite materials, (2) the protocol for the electrochemical measurements and interpretations of the responses of multi-phase alloy and oxide composites, (3) relating corrosion behaviors to microstructures of multi-phase alloys based on 316L stainless steel and HT9 (410 stainless steel was used as a substitute) with added Mo, Ni, and/or Mn, and (4) modeling the corrosion behaviors and rates of several alloy/oxide composite materials made with added lanthanide and uranium oxides. These analyses show the corrosion behaviors of the alloy/ceramic composite materials are very similar to the corrosion behaviors of multi-phase alloy waste forms, and that the presence of oxide inclusions does not impact the corrosion behaviors of the alloy phases. Mixing with metallic waste streams is beneficial to lanthanide and uranium oxides in that they react with Zr in the fuel waste to form highly durable zirconates. The measured corrosion behaviors suggest properly formulated composite materials would be suitable waste forms for combined metallic and oxide waste streams generated during electrometallurgical reprocessing of spent nuclear fuel. Electrochemical methods are suitable for evaluating the durability and modeling long-term behavior of composite waste forms: the degradation model developed for metallic waste forms can be applied to the alloy phases formed in the composite and an affinity-based mineral dissolution model can be applied to the ceramic phases.« less

Review of Development Survey of Phase Change Material Models in Building Applications

PubMed Central

Akeiber, Hussein J.; Wahid, Mazlan A.; Hussen, Hasanen M.; Mohammad, Abdulrahman Th.

2014-01-01

The application of phase change materials (PCMs) in green buildings has been increasing rapidly. PCM applications in green buildings include several development models. This paper briefly surveys the recent research and development activities of PCM technology in building applications. Firstly, a basic description of phase change and their principles is provided; the classification and applications of PCMs are also included. Secondly, PCM models in buildings are reviewed and discussed according to the wall, roof, floor, and cooling systems. Finally, conclusions are presented based on the collected data. PMID:25313367

Link between the photonic and electronic topological phases in artificial graphene

NASA Astrophysics Data System (ADS)

Lannebère, Sylvain; Silveirinha, Mário G.

2018-04-01

In recent years the study of topological phases of matter has emerged as a very exciting field of research, both in photonics and in electronics. However, up to now the electronic and photonic properties have been regarded as totally independent. Here we establish a link between the electronic and the photonic topological phases of the same material system and theoretically demonstrate that they are intimately related. We propose a realization of the Haldane model as a patterned two-dimensional electron gas and determine its optical response using the Kubo formula. It is shown that the electronic and photonic phase diagrams of the patterned electron gas are strictly related. In particular, the system has a trivial photonic topology when the inversion symmetry is the prevalent broken symmetry, whereas it has a nontrivial photonic topology for a dominant broken time-reversal symmetry, similar to the electronic case. To confirm these predictions, we numerically demonstrate the emergence of topologically protected unidirectional electromagnetic edge states at the interface with a trivial photonic material.

Modulated nematic structures induced by chirality and steric polarization

NASA Astrophysics Data System (ADS)

Longa, Lech; PajÄ k, Grzegorz

2016-04-01

What kind of one-dimensional modulated nematic structures (ODMNS) can form nonchiral and chiral bent-core and dimeric materials? Here, using the Landau-de Gennes theory of nematics, extended to account for molecular steric polarization, we study a possibility of formation of ODMNS, both in nonchiral and intrinsically chiral liquid crystalline materials. Besides nematic and cholesteric phases, we find four bulk ODMNS for nonchiral materials, two of which, to the best of our knowledge, have not been reported so far. These two structures are longitudinal (NLP) and transverse (NTP) periodic waves where the polarization field being periodic in one dimension stays parallel and perpendicular, respectively, to the wave vector. The other two phases are the twist-bend nematic phase (NTB) and the splay-bend nematic phase (NSB), but their fine structure appears more complex than that considered so far. The presence of molecular chirality converts nonchiral NTP and NSB into new NTB phases. Surprisingly, the nonchiral NLP phase can stay stable even in the presence of intrinsic chirality.

Grain boundary premelting and activated sintering in binary refractory alloys

NASA Astrophysics Data System (ADS)

Shi, Xiaomeng

Quasi-liquid intergranular film (IGF) which has been widely observed in ceramic systems can persist into sub-solidus region whereby an analogy to Grain boundary (GB) premelting can be made. In this work, a grain boundary (GB) premelting/prewetting model in a metallic system was firstly built based on the Benedictus' model and computational thermodynamics, predicting that GB disordering can start at 60-85% of the bulk solidus temperatures in selected systems. This model quantitatively explains the long-standing mystery of subsolidus activated sintering in W-Pd, W-Ni, W-Co, W-Fe and W-Cu, and it has broad applications for understanding GB-controlled transport kinetics and physical properties. Furthermore, this study demonstrates the necessity of developing GB phase diagrams as a tool for materials design. Subsequently, Grain boundary (GB) wetting and prewetting in Ni-doped Mo are systematically evaluated via characterizing well-quenched specimens and thermodynamic modeling. In contrast to prior reports, the delta-NiMo phase does not wet Mo GBs in the solid state. In the solid-liquid two-phase region, the Ni-rich liquid wets Mo GBs completely. Furthermore, high-resolution transmission electron microscopy demonstrates that nanometer-thick quasi-liquid IGFs persist at GBs into the single-phase region where the bulk liquid phase is no longer stable; this is interpreted as a case of GB prewetting. An analytical thermodynamic model is developed and validated, and this model can be extended to other systems. Furthermore, the analytical model was refined based upon Beneditus' model with correction in determining interaction contribution of interfacial energy. A calculation-based GB phase diagram for Ni-Mo binary system was created and validated by comparing with GB diffusivities determined through a series of controlled sintering experiments. The dependence of GB diffusivity on doping level and temperature was examined and compared with model-predicted GB phase diagram. The consistency between GB phase diagram and GB diffusivity was evidently observed. This study revealed the existence of quasi-liquid IGF in Ni-Mo and re-confirmed our prior hypothesis proposed through work in Ni-W system. It also demonstrated further the necessity of a GB phase diagram as a new tool to guide the materials processing or design, such as selection of sintering aid and heat-treatment.

EXAFS Study on LiFePO4 Powders Produced From Two Sol-Gel Routes

NASA Astrophysics Data System (ADS)

Negara, V. S. I.; Latif, C.; Wongtepa, W.; Pratapa, S.

2018-04-01

The local structure of LiFePO4 powders has been investigated using Fe K-edge Extended X-Ray Absorption Fine Structure (EXAFS) Spectroscopy data. The synthesis of LFP powders was carried out using two different sol-gel methods. The raw materials for Fe source were ironstone and commercial precursor of FeCl2·4H2O. Synthesis using natural materials produced two phases, namely LiFePO4 olivine and Li3Fe2(PO4)3 nasicon, whereas that using a commercial product produced a single phase of LiFePO4 olivine. The EXAFS data for both samples were collected at Synchrotron Light Research Institute (SLRI), Thailand. Fitting of the model on the experimental curve provided parameters that can be interpreted as the distance between Fe as the absorber and the nearest atoms on the LFP materials. The EXAFS data analysis has shown that synthesis of LFPs using different Fe sources gives slightly different nearest-neighbor distances, namely Fe-O of 0.21% -0.23%, Fe-P of 0.14% - 0.16%, Fe-Fe of 0.12% for both samples, respectively.

Evaluation of lightweight material concepts for aircraft turbine engine rotor failure protection

DOT National Transportation Integrated Search

1997-07-01

Results of the evaluation of lightweight materials for aircraft turbine engine rotor failure protection are presented in this report. The program consisted of two phases. Phase 1 was an evaluation of a group of composite materials which could possibl...

The relationship between morphological changes of lens epithelial cells and intraocular lens optic material.

PubMed

Majima, K

1998-01-01

To examine the morphological changes of lens epithelial cells (LECs) occurring directly beneath and at regions contacting various intraocular lens (IOL) optic materials, human LECs were cultured on human anterior lens capsules and were further incubated upon placing above the cells lens optics made of polymethylmethacrylate, silicone, and soft acrylic material. Observations as to the morphological changes of LECs under phase-contrast microscope and scanning electron microscope were performed on the 14th day of incubation. Gatherings of LECs were observed at regions contacting the soft acrylic material under phase-contrast microscope, and gatherings of LECs were observed accurately at the same regions mentioned above under scanning electron microscope. On the other hand, LECs in contact with two other optic materials did not show morphological changes. The results suggest that LECs attached to and proliferated on not only the anterior lens capsules but also the soft acrylic IOL optics. The model used in this study may be useful in studying the relationship between cellular movement of LECs and IOL optic material.

MAC/GMC Code Enhanced for Coupled Electromagnetothermoelastic Analysis of Smart Composites

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Arnold, Steven M.; Aboudi, Jacob

2002-01-01

Intelligent materials are those that exhibit coupling between their electromagnetic response and their thermomechanical response. This coupling allows smart materials to react mechanically (e.g., an induced displacement) to applied electrical or magnetic fields (for instance). These materials find many important applications in sensors, actuators, and transducers. Recently interest has arisen in the development of smart composites that are formed via the combination of two or more phases, one or more of which is a smart material. To design with and utilize smart composites, designers need theories that predict the coupled smart behavior of these materials from the electromagnetothermoelastic properties of the individual phases. The micromechanics model known as the generalized method of cells (GMC) has recently been extended to provide this important capability. This coupled electromagnetothermoelastic theory has recently been incorporated within NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC). This software package is user friendly and has many additional features that render it useful as a design and analysis tool for composite materials in general, and with its new capabilities, for smart composites as well.

Numerical Analysis of a Class of THM Coupled Model for Porous Materials

NASA Astrophysics Data System (ADS)

Liu, Tangwei; Zhou, Jingying; Lu, Hongzhi

2018-01-01

We consider the coupled models of the Thermo-hydro-mechanical (THM) problem for porous materials which arises in many engineering applications. Firstly, mathematical models of the THM coupled problem for porous materials were discussed. Secondly, for different cases, some numerical difference schemes of coupled model were constructed, respectively. Finally, aassuming that the original water vapour effect is neglectable and that the volume fraction of liquid phase and the solid phase are constants, the nonlinear equations can be reduced to linear equations. The discrete equations corresponding to the linear equations were solved by the Arnodli method.

THE FEASIBILITY OF UTILIZING SOLID WASTES FOR BUILDING MATERIALS. EXECUTIVE SUMMARY

EPA Science Inventory

This report focuses on two phases of a suggested four phase study to evaluate the technological and commercial possibilities of waste - derived composites. The first phase involved a joint and comprehensive literature search to identify wastes with potential as building materials...

Monitoring and Quantifying Subsurface Ice and Water Content in Permafrost Regions Based on Geophysical Data Sets

NASA Astrophysics Data System (ADS)

Hauck, C.; Bach, M.; Hilbich, C.

2007-12-01

Based on recent observational evidence of climate change in permafrost regions, it is now recognised that a detailed knowledge of the material composition of the subsurface in permafrost regions is required for modelling of the future evolution of the ground thermal regime and an assessment of the hazard potential due to degrading permafrost. However, due to the remote location of permafrost areas and the corresponding difficulties in obtaining high-quality data sets of the subsurface, knowledge about the material composition in permafrost areas is scarce. In frozen ground subsurface material may consist of four different phases: rock/soil matrix, unfrozen pore water, ice and air-filled pore space. Applications of geophysical techniques for determining the subsurface composition are comparatively cheap and logistically feasible alternatives to the single point information from boreholes. Due to the complexity of the subsurface a combination of complementary geophysical methods (e.g. electrical resistivity tomography (ERT) and refraction seismic tomography) is often favoured to avoid ambiguities in the interpretation of the results. The indirect nature of geophysical soundings requires a relation between the measured variable (electrical resistivity, seismic velocity) and the rock-, water-, ice- and air content. In this contribution we will present a model which determines the volumetric fractions of these four phases from tomographic electrical and seismic data sets. The so-called 4-phase model is based on two well-known geophysical mixing rules using observed resistivity and velocity data as input data on a 2-dimensional grid. Material properties such as resistivity and P- wave velocity of the host rock material and the pore water have to be known beforehand. The remaining free model parameters can be determined by a Monte-Carlo approach, the results of which are used additionally as indicator for the reliability of the model results. First results confirm the good model performance for various field cases in permafrost research. Especially the 2- dimensional monitoring and detection of ground ice and air cavities in the blocky surface layer was substantially improved. Validation of the model results was obtained using borehole and energy balance data from different permafrost sites.

Validation Methodology to Allow Simulated Peak Reduction and Energy Performance Analysis of Residential Building Envelope with Phase Change Materials: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tabares-Velasco, P. C.; Christensen, C.; Bianchi, M.

2012-08-01

Phase change materials (PCM) represent a potential technology to reduce peak loads and HVAC energy consumption in residential buildings. This paper summarizes NREL efforts to obtain accurate energy simulations when PCMs are modeled in residential buildings: the overall methodology to verify and validate Conduction Finite Difference (CondFD) and PCM algorithms in EnergyPlus is presented in this study. It also shows preliminary results of three residential building enclosure technologies containing PCM: PCM-enhanced insulation, PCM impregnated drywall and thin PCM layers. The results are compared based on predicted peak reduction and energy savings using two algorithms in EnergyPlus: the PCM and Conductionmore » Finite Difference (CondFD) algorithms.« less

Damage, Self-Healing, and Hysteresis in Spider Silks

PubMed Central

De Tommasi, D.; Puglisi, G.; Saccomandi, G.

2010-01-01

Abstract In this article, we propose a microstructure-based continuum model to describe the material behavior of spider silks. We suppose that the material is composed of a soft fraction with entropic elasticity and a hard, damageable fraction. The hard fraction models the presence of stiffer, crystal-rich, oriented regions and accounts for the effect of softening induced by the breaking of hydrogen bonds. To describe the observed presence of crystals with different size, composition, and orientation, this hard fraction is modeled as a distribution of materials with variable properties. The soft fraction describes the remaining regions of amorphous material and is here modeled as a wormlike chain. During stretching, we consider the effect of bond-breaking as a transition from the hard- to the soft-material phase. As we demonstrate, a crucial effect of bond-breaking that accompanies the softening of the material is an increase in contour length associated with chains unraveling. The model describes also the self-healing properties of the material by assuming partial bond reconnection upon unloading. Despite its simplicity, the proposed mechanical system reproduces the main experimental effects observed in cyclic loading of spider silks. Moreover, our approach is amenable to two- or three-dimensional extensions and may prove to be a useful tool in the field of microstructure optimization for bioinspired materials. PMID:20441758

Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

PubMed Central

He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao-Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A.; Murray, Christopher B.; Su, Dong

2016-01-01

Spinel transition metal oxides are important electrode materials for lithium-ion batteries, whose lithiation undergoes a two-step reaction, whereby intercalation and conversion occur in a sequential manner. These two reactions are known to have distinct reaction dynamics, but it is unclear how their kinetics affects the overall electrochemical response. Here we explore the lithiation of nanosized magnetite by employing a strain-sensitive, bright-field scanning transmission electron microscopy approach. This method allows direct, real-time, high-resolution visualization of how lithiation proceeds along specific reaction pathways. We find that the initial intercalation process follows a two-phase reaction sequence, whereas further lithiation leads to the coexistence of three distinct phases within single nanoparticles, which has not been previously reported to the best of our knowledge. We use phase-field theory to model and describe these non-equilibrium reaction pathways, and to directly correlate the observed phase evolution with the battery's discharge performance. PMID:27157119

Dynamic failure in two-phase materials

DOE PAGES

Fensin, S. J.; Walker, E. K.; Cerreta, E. K.; ...

2015-12-21

Previous experimental research has shown that microstructural features such as interfaces, inclusions, vacancies, and heterogeneities can all act as voidnucleation sites. However, it is not well understood how important these interfaces are to damage evolution and failure as a function of the surrounding parentmaterials. In this work, we present results on three different polycrystallinematerials: (1) Cu, (2) Cu-24 wt. %Ag, and (3) Cu-15 wt. %Nb which were studied to probe the influence of bi-metal interfaces onvoidnucleation and growth. These materials were chosen due to the range of difference in structure and bulk properties between the two phases. The initial resultsmore » suggest that when there are significant differences between the bulk properties (for example: stacking fault energy, melting temperature, etc.) the type of interface between the two parent materials does not principally control the damage nucleation and growth process. Rather, it is the “weaker” material that dictates the dynamic spall strength of the overall two-phase material.« less

Development of rate expressions for the thermal decomposition of RDX

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erickson, K.L.; Behrens, R. Jr.; Bulusu, S.

Decomposition and combustion of energetic materials involve processes in both condensed and gas phases. Development of reliable models for design, performance, stability, and hazard analyses requires detailed understanding of the mechanisms for both the initial condensed phase decomposition of the energetic material and the subsequent reaction of the decomposition species to form the ultimate reaction products. Those mechanisms must be described in terms of constitutive rate expressions that can be incorporated into mathematical models. The thermal decomposition of RDX has been studied by Behrens and Bulusu using Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry (STMBMS). Their work provides a basis formore » developing some of the constitutive rate expressions that are needed in models for design, performance, stability and hazard analyses involving RDX. Behrens and Bulusu have identified four primary reaction pathways that control the liquid-phase decomposition of RDX at temperatures between 200 and 215{degrees}C, and one that controls solid-phase decomposition at temperatures below 200{degrees}C. Two of the liquid-phase pathways appear to be first order in RDX. Arrhenius parameters for the first-order rate constants were evaluated from data reported by Behrens and Bulusu. Reaction rates extrapolated to temperatures between 370 and 450{degrees}C are in good agreement with global reaction rates observed by Trott et al. using high-speed photography and laser-heated thin-film samples. Furthermore, the STMBMS results of Behrens and Bulusu appear to be consistent with condensed-phase infrared results reported by Trott et al. and Erickson et al.« less

Development of rate expressions for the thermal decomposition of RDX

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erickson, K.L.; Behrens, R. Jr.; Bulusu, S.

Decomposition and combustion of energetic materials involve processes in both condensed and gas phases. Development of reliable models for design, performance, stability, and hazard analyses requires detailed understanding of the mechanisms for both the initial condensed phase decomposition of the energetic material and the subsequent reaction of the decomposition species to form the ultimate reaction products. Those mechanisms must be described in terms of constitutive rate expressions that can be incorporated into mathematical models. The thermal decomposition of RDX has been studied by Behrens and Bulusu using Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry (STMBMS). Their work provides a basis formore » developing some of the constitutive rate expressions that are needed in models for design, performance, stability and hazard analyses involving RDX. Behrens and Bulusu have identified four primary reaction pathways that control the liquid-phase decomposition of RDX at temperatures between 200 and 215[degrees]C, and one that controls solid-phase decomposition at temperatures below 200[degrees]C. Two of the liquid-phase pathways appear to be first order in RDX. Arrhenius parameters for the first-order rate constants were evaluated from data reported by Behrens and Bulusu. Reaction rates extrapolated to temperatures between 370 and 450[degrees]C are in good agreement with global reaction rates observed by Trott et al. using high-speed photography and laser-heated thin-film samples. Furthermore, the STMBMS results of Behrens and Bulusu appear to be consistent with condensed-phase infrared results reported by Trott et al. and Erickson et al.« less

Shear test on viscoelastic granular material using Contact Dynamics simulations

NASA Astrophysics Data System (ADS)

Quezada, Juan Carlos; Sagnol, Loba; Chazallon, Cyrille

2017-06-01

By means of 3D contact dynamic simulations, the behavior of a viscoelastic granular material under shear loading is investigated. A viscoelastic fluid phase surrounding the solid particles is simulated by a contact model acting between them. This contact law was implemented in the LMGC90 software, based on the Burgers model. This model is able to simulate also the effect of creep relaxation. To validate the proposed contact model, several direct shear tests were performed, experimentally and numerically using the Leutner device. The numerical samples were created using spheres with two particle size distribution, each one identified for two layers from a road structure. Our results show a reasonable agreement between experimental and numerical data regarding the strain-stress evolution curves and the stress levels measured at failure. The proposed model can be used to simulate the mechanical behavior of multi-layer road structure and to study the influence of traffic on road deformation, cracking and particles pull-out induced by traffic loading.

The Bilinear Product Model of Hysteresis Phenomena

NASA Astrophysics Data System (ADS)

Kádár, György

1989-01-01

In ferromagnetic materials non-reversible magnetization processes are represented by rather complex hysteresis curves. The phenomenological description of such curves needs the use of multi-valued, yet unambiguous, deterministic functions. The history dependent calculation of consecutive Everett-integrals of the two-variable Preisach-function can account for the main features of hysteresis curves in uniaxial magnetic materials. The traditional Preisach model has recently been modified on the basis of population dynamics considerations, removing the non-real congruency property of the model. The Preisach-function was proposed to be a product of two factors of distinct physical significance: a magnetization dependent function taking into account the overall magnetization state of the body and a bilinear form of a single variable, magnetic field dependent, switching probability function. The most important statement of the bilinear product model is, that the switching process of individual particles is to be separated from the book-keeping procedure of their states. This empirical model of hysteresis can easily be extended to other irreversible physical processes, such as first order phase transitions.

Angle-adjustable density field formulation for the modeling of crystalline microstructure

NASA Astrophysics Data System (ADS)

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

2018-05-01

A continuum density field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling the structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal-type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond-angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of performing tunable angle analyses for crystalline microstructures.

Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

NASA Astrophysics Data System (ADS)

Shen, Vincent K.; Siderius, Daniel W.

2014-06-01

Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics of flexible adsorbent materials. Both models require as input thermodynamic information about the flexible adsorbent material itself. An important component of this work involves formulating the flexible pore models in the appropriate thermodynamic (statistical mechanical) ensembles, namely, the osmotic ensemble and a variant of the grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using flat-histogram methods, provide the information necessary to determine adsorption thermodynamics. For example, we are able to determine precisely adsorption isotherms, (equilibrium) phase transition conditions, limits of stability, and free energies for a number of different flexible adsorbent materials, distinguishable as different inputs into the models. While the models used in this work are relatively simple from a geometric perspective, they yield non-trivial adsorptive behavior, including adsorption-desorption hysteresis solely due to material flexibility and so-called "breathing" of the adsorbent. The observed effects can in turn be tied to the inherent properties of the bare adsorbent. Some of the effects are expected on physical grounds while others arise from a subtle balance of thermodynamic and mechanical driving forces. In addition, the computational strategy presented here can be easily applied to more complex models for flexible adsorbents.

Liquid phase sintered compacts in space

NASA Technical Reports Server (NTRS)

Mookherji, T. K.; Mcanelly, W. B.

1974-01-01

A model that will explain the effect of gravity on liquid phase sintering was developed. Wetting characteristics and density segregation which are the two important phenomena in liquid phase sintering are considered in the model development. Experiments were conducted on some selected material combinations to study the gravity effects on liquid phase sintering, and to verify the validity of the model. It is concluded that: (1) The surface tension forces acting on solid particles in a one-g environment are not appreciably different from those anticipated in a 0.00001g/g sub 0 (or lower) environment. (2) The capillary forces are dependent on the contact angle, the quantity of the liquid phase, and the distance between solid particles. (3) The pores (i.e., bubbles) do not appear to be driven to the surface by gravity-produced buoyancy forces. (4) The length of time to produce the same degree of settling in a low-gravity environment will be increased significantly. (5) A low gravity environment would appear to offer a unique means of satisfactorily infiltrating a larger and/or complex shaped compact.

Two-Dimensional Versus Three-Dimensional Conceptualization in Astronomy Education

NASA Astrophysics Data System (ADS)

Reynolds, Michael David

Numerous science conceptual issues are naturally three-dimensional. Classroom presentations are often two -dimensional or at best multidimensional. Several astronomy topics are of this nature, e. g. mechanics of the phases of the moon. Textbooks present this three-dimensional topic in two-dimensions; such is often the case in the classroom. This study was conducted to examine conceptions exhibited by pairs of like-sex 11th grade standard physics students as they modeled the lunar phases. Student pairs, 13 male and 13 female, were randomly selected and assigned. Pairing comes closer to classroom emulation, minimizes needs for direct probes, and pair discussion is more likely to display variety and depth. Four hypotheses were addressed: (1) Participants who model three-dimensionally will more likely achieve a higher explanation score. (2) Students who experienced more earth or physical science exposure will more likely model three-dimensionally. (3) Pairs that exhibit a strong science or mathematics preference will more likely model three-dimensionally. (4) Males will model in three dimensions more than females. Students provided background information, including science course exposure and subject preference. Each pair laid out a 16-card set representing two complete lunar phase changes. The pair was asked to explain why the phases occur. Materials were provided for use, including disks, spheres, paper and pen, and flashlight. Activities were videotaped for later evaluation. Statistics of choice was a correlation determination between course preference and model type and ANOVA for the other hypotheses. It was determined that pairs who modeled three -dimensionally achieved a higher score on their phases mechanics explanation at p <.05 level. Pairs with earth science or physical science exposure, those who prefer science or mathematics, and male participants were not more likely to model three-dimensionally. Possible reasons for lack of significance was small sample size and in the case of course preferences, small differences in course preference means. Based on this study, instructors should be aware of dimensionality and student misconceptions. Whenever possible, three-dimensional concepts should be modeled as such. Authors and publishers should consider modeling suggestions and three-dimensional ancillaries.

Order-disorder transition in a two-dimensional boron-carbon-nitride alloy

NASA Astrophysics Data System (ADS)

Lu, Jiong; Zhang, Kai; Feng Liu, Xin; Zhang, Han; Chien Sum, Tze; Castro Neto, Antonio H.; Loh, Kian Ping

2013-10-01

Two-dimensional boron-carbon-nitride materials exhibit a spectrum of electronic properties ranging from insulating to semimetallic, depending on their composition and geometry. Detailed experimental insights into the phase separation and ordering in such alloy are currently lacking. Here we report the mixing and demixing of boron-nitrogen and carbon phases on ruthenium (0001) and found that energetics for such processes are modified by the metal substrate. The brick-and-mortar patchwork observed of stoichiometrically percolated hexagonal boron-carbon-nitride domains surrounded by a network of segregated graphene nanoribbons can be described within the Blume-Emery-Griffiths model applied to a honeycomb lattice. The isostructural boron nitride and graphene assumes remarkable fluidity and can be exchanged entirely into one another by a catalytically assistant substitution. Visualizing the dynamics of phase separation at the atomic level provides the premise for enabling structural control in a two-dimensional network for broad nanotechnology applications.

Mesoscale Modeling of Kinetic Phase Behaviors in Mg-B-H (Subcontract Report)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, H.; Thornton, K.; Wood, B. C.

Storage of hydrogen on board vehicles is one of the critical enabling technologies for creating hydrogenfueled transportation systems that can reduce oil dependency and mitigate the long-term effects of fossil fuels on climate change. Stakeholders in developing hydrogen infrastructure are currently focused on highpressure storage at 350 bar and 700 bar, in part because no viable solid-phase storage material has emerged. Nevertheless, solid-state materials, including high-density hydrides, remain of interest because of their unique potential to meet all DOE targets and deliver hydrogen at lower pressures and higher on-board densities. A successful solution would significantly reduce costs and ensure themore » economic viability of a U.S. hydrogen infrastructure. The Mg(BH 4) 2-MgB 2 system represents a highly promising solution because of its reasonable reaction enthalpy, high intrinsic capacity, and demonstrated reversibility, yet suffers from poor reaction kinetics. This subcontract aims to deliver a phase-field model for the kinetics of the evolution of the relevant phases within the Mg-B-H system during hydrogenation and dehydrogenation. This model will be used within a broader theory, synthesis, and characterization framework to study the properties of geometry-selected nanoparticles of pristine and doped MgB 2/Mg(BH 4) 2 with two aims: (1) understand the intrinsic limitations in (de)hydrogenation; (2) devise strategies for improving thermodynamics and kinetics through nanostructuring.« less

Determination of a Two-Phase Structure of Nanocrystals: GaN and SiC

NASA Technical Reports Server (NTRS)

Palosz, W.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Lojkowski, W.; Bismayer, U.; Neuefeind, J.; Weber, H.-P.; Janik, J. F.;

A semi-empirical model for the complete orientation dependence of the growth rate for vapor phase epitaxy - Chloride VPE of GaAs

NASA Technical Reports Server (NTRS)

Seidel-Salinas, L. K.; Jones, S. H.; Duva, J. M.

1992-01-01

A semi-empirical model has been developed to determine the complete crystallographic orientation dependence of the growth rate for vapor phase epitaxy (VPE). Previous researchers have been able to determine this dependence for a limited range of orientations; however, our model yields relative growth rate information for any orientation. This model for diamond and zincblende structure materials is based on experimental growth rate data, gas phase diffusion, and surface reactions. Data for GaAs chloride VPE is used to illustrate the model. The resulting growth rate polar diagrams are used in conjunction with Wulff constructions to simulate epitaxial layer shapes as grown on patterned substrates. In general, this model can be applied to a variety of materials and vapor phase epitaxy systems.

On a phase transition for semitransparent materials in terms of the Stefan problem

NASA Astrophysics Data System (ADS)

Rubtsov, N. A.; Sleptsov, S. D.

2017-01-01

The paper deals with justification of the formula for the latent heat of phase transition of the first kind, taking into account superheating and subcooling of the formed two-phase system, in application to the solution of Stefan problem in semitransparent materials.

Numerical modelling and experimental study of liquid evaporation during gel formation

NASA Astrophysics Data System (ADS)

Pokusaev, B. G.; Khramtsov, D. P.

2017-11-01

Gels are promising materials in biotechnology and medicine as a medium for storing cells for bioprinting applications. Gel is a two-phase system consisting of solid medium and liquid phase. Understanding of a gel structure evolution and gel aging during liquid evaporation is a crucial step in developing new additive bioprinting technologies. A numerical and experimental study of liquid evaporation was performed. In experimental study an evaporation process of an agarose gel layer located on Petri dish was observed and mass difference was detected using electronic scales. Numerical model was based on a smoothed particle hydrodynamics method. Gel in a model was represented as a solid-liquid system and liquid evaporation was modelled due to capillary forces and heat transfer. Comparison of experimental data and numerical results demonstrated that model can adequately represent evaporation process in agarose gel.

A coupled ductile fracture phase-field model for crystal plasticity

NASA Astrophysics Data System (ADS)

Hernandez Padilla, Carlos Alberto; Markert, Bernd

2017-07-01

Nowadays crack initiation and evolution play a key role in the design of mechanical components. In the past few decades, several numerical approaches have been developed with the objective to predict these phenomena. The objective of this work is to present a simplified, nonetheless representative phenomenological model to predict the crack evolution of ductile fracture in single crystals. The proposed numerical approach is carried out by merging a conventional elasto-plastic crystal plasticity model and a phase-field model modified to predict ductile fracture. A two-dimensional initial boundary value problem of ductile fracture is introduced considering a single-crystal setup and Nickel-base superalloy material properties. The model is implemented into the finite element context subjected to a quasi-static uniaxial tension test. The results are then qualitatively analyzed and briefly compared to current benchmark results in the literature.

Electronic and Thermal Properties of Puckered Orthorhombic Materials

NASA Astrophysics Data System (ADS)

Fei, Ruixiang

Puckered orthorhombic crystals, such as black phosphorus and group IV monochalcogenides, are attracting tremendous attention because of their new exotic properties, which are of great interests for fundamental science and novel applications. Unlike those well studied layered hexagonal materials such as graphene and transition metal dichalcogenides, the puckered orthorhombic crystals possess highly asymmetrical in-plane crystal structures. Understanding the unique properties emerginge from their low symmetries is an intriguing and useful process, which gives insight into experimental observation and sheds light on manipulating their properties. In this thesis, we study and predict various properties of orthorhombic materials by using appropriate theoretical techniques such as first-principles calculations, Monte-Carlo simulations, and k · p models. In the first part of the thesis, we deal with the anisotropic electric and thermal properties of a typical puckered orthorhombic crystal, black phosphorus. We first study the electric properties in monolayer and few-layer black phosphorus, where the unique, anisotropic electrical conductance is founded. Furthermore, we find that the anisotropy of the electrical conductance can be rotated by 90° through applying appropriate uniaxial or biaxial strain. Beyond electrical conductance, we, for the first time, predict that the thermal conductance of black phosphorus is also anisotropic and, particularly, the preferred conducting direction is perpendicular to the preferred electrical conducting direction. Within the reasonable estimation regime, the thermoelectric figure of merit (ZT) ultimately reaches 1 at room temperature using only moderate doping. The second part of this thesis focuses on the electronic polarization of non-centrosymmetric puckered materials-group IV monochalcogenide. We propose that monolayer group IV monochalcogenides are a new class of two-dimensional (2D) ferroelectric materials with spontaneous in-plane polarization. We have developed an effective mean-field method for Monte Carlo simulations to calculate the phase transition of ferroelectricity. Moreover, we point out that the piezoelectric effect of these monolayer materials is dramatically enhanced, and the piezoelectric coefficient is about two orders of magnitude larger than that of other 2D and bulk materials. In the last part of thesis, we study the topological phase transition in compressed black phosphorus. In this study, we use the k · p model to figure out the quantum phase transition of black phosphorus from a normal insulator to a Dirac nodal line semimetal. Via the low-energy effective Hamiltonian, a novel "pseudo-spin-orbit" coupling mechanism is proposed to explain such a phase transition in this material with the mirror symmetry. By first principles simulations, we predict that applying a moderate uniaxial or hydrostatic pressure (>0.6 GPa) on bulk or multilayer black phosphorus can diminish its bandgap and produce two-dimensional Dirac cones, which has been confirmed by recent experiments.

Measurement of Stress Distribution Around a Circular Hole in a Plate Under Bending Moment Using Phase-shifting Method with Reflective Polariscope Arrangement

NASA Astrophysics Data System (ADS)

Baek, Tae Hyun

Photoelasticity is one of the most widely used whole-field optical methods for stress analysis. The technique of birefringent coatings, also called the method of photoelastic coatings, extends the classical procedures of model photoelasticity to the measurement of surface strains in opaque models made of any structural material. Photoelastic phase-shifting method can be used for the determination of the phase values of isochromatics and isoclinics. In this paper, photoelastic phase-shifting technique and conventional Babinet-Soleil compensation method were utilized to analyze a specimen with a triangular hole and a circular hole under bending. Photoelastic phase-shifting technique is whole-field measurement. On the other hand, conventional compensation method is point measurement. Three groups of results were obtained by phase-shifting method with reflective polariscope arrangement, conventional compensation method and FEM simulation, respectively. The results from the first two methods agree with each other relatively well considering experiment error. The advantage of photoelastic phase-shifting method is that it is possible to measure the stress distribution accurately close to the edge of holes.

Thermodynamic analysis of a thermal storage unit under the influence of nano-particles added to the phase change material and/or the working fluid

NASA Astrophysics Data System (ADS)

Abolghasemi, Mehran; Keshavarz, Ali; Mehrabian, Mozaffar Ali

2012-11-01

The thermal storage unit consists of two concentric cylinders where the working fluid flows through the internal cylinder and the annulus is filled with a phase change material. The system carries out a cyclic operation; each cycle consists of two processes. In the charging process the hot working fluid enters the internal cylinder and transfers heat to the phase change material. In the discharging process the cold working fluid enters the internal cylinder and absorbs heat from the phase change material. The differential equations governing the heat transfer between the two media are solved numerically. The numerical results are compared with the experimental results available in the literature. The performance of an energy storage unit is directly related to the thermal conductivity of nano-particles. The energy consumption of a residential unit whose energy is supplied by a thermal storage system can be reduced by 43 % when using nano-particles.

Innovative Research Program: Supershields for Gamma-Ray Astronomy

NASA Technical Reports Server (NTRS)

Hailey, Charles J.

2000-01-01

The supershield project evaluated the importance of novel shield configurations for suppressing neutron induced background in new classes of gamma-ray detectors such as CZT. The basic concept was to use a two-part shield. The outer shield material heavily moderates the incoming neutron spectrum. This moderated neutron beam is then more easily absorbed by the inner material, which is an efficient neutron absorber. This approach is, in principle, more efficient than that in previous attempts to make neutron shields. These previous attempts involved biatomic, monlithic shields (eg. LiH) in which the shield consisted of a single material but with two types of atoms - one for moderating and one for absorbing. The problem with this type of monolithic shield is that moderating neutrons, without the efficient absorption of them, leads to the leakage into the detector of neutrons with a low energy component (approx. 10-100 KeV). These energy neutrons are particularly problematic for many types of detectors. The project was roughly divided into phases. In the first phase we attempted to carefully define the neutron source function incident on any space instrument. This is essential since the design of any shield depends on the shape of the incident neutron spectrum. We found that approximations commonly used in gamma-ray astronomy for photon background is inadequate. In addition, we found that secondary neutrons produced in any passive shield, and dominated by inelastic neutron scattering, are far more important than background due to neutron activation. The second phase of our work involved design of supershield geometries (one and three dimensional) in order to compare different shield configurations and materials for their effectiveness as neutron shields. Moreover we wanted to compare these supershields with previous neutron shields to confirm the performance differences between the supershield (two material) and monolithic (one material) designs and to understand the physics origins of these differences more clearly. The third phase of the supershield program involved the benchmarking of the supershield designs through direct experimental verification. This required fabricating various supershields and exposing them to beams of neutrons to directly characterize their performance. With explicit verification that our modeling procedures can be used with confidence, we are now in a position to design shields for realistic space geometries. Using the supershield modeling capacity developed as part of this program we are attempting to evaluate their utility for a specific proposed mission--the Energetic X-ray Imaging Survey Telescope (EXIST). It is anticipated that this experiment, which is limited by internal background at high energies, might benefit from a neutron shield.

Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study

DOE PAGES

Yeddu, Hemantha Kumar; Zong, Hongxiang; Lookman, Turab

2015-09-28

Here, a three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as wellmore » as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results.« less

Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yeddu, Hemantha Kumar; Zong, Hongxiang; Lookman, Turab

Here, a three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as wellmore » as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results.« less

Effective properties of dispersed phase reinforced composite materials with perfect and imperfect interfaces

NASA Astrophysics Data System (ADS)

Han, Ru

This thesis focuses on the analysis of dispersed phase reinforced composite materials with perfect as well as imperfect interfaces using the Boundary Element Method (BEM). Two problems of interest are considered, namely, to determine the limitations in the use of effective properties and the analysis of failure progression at the inclusion-matrix interface. The effective moduli (effective Young's modulus, effective Poisson's ratio, effective shear modulus, and effective bulk modulus) of composite materials can be determined at the mesoscopic level using three-dimensional parallel BEM simulations. By comparing the mesoscopic BEM results and the macroscopic results based on effective properties, limitations in the effective property approach can be determined. Decohesion is an important failure mode associated with fiber-reinforced composite materials. Analysis of failure progression at the fiber-matrix interface in fiber-reinforced composite materials is considered using a softening decohesion model consistent with thermodynamic concepts. In this model, the initiation of failure is given directly by a failure criterion. Damage is interpreted by the development of a discontinuity of displacement. The formulation describing the potential development of damage is governed by a discrete decohesive constitutive equation. Numerical simulations are performed using the direct boundary element method. Incremental decohesion simulations illustrate the progressive evolution of debonding zones and the propagation of cracks along the interfaces. The effect of decohesion on the macroscopic response of composite materials is also investigated.

Coupling Damage-Sensing Particles to the Digitial Twin Concept

NASA Technical Reports Server (NTRS)

Hochhalter, Jacob; Leser, William P.; Newman, John A.; Gupta, Vipul K.; Yamakov, Vesselin; Cornell, Stephen R.; Willard, Scott A.; Heber, Gerd

2014-01-01

The research presented herein is a first step toward integrating two emerging structural health management paradigms: digital twin and sensory materials. Digital twin is an emerging life management and certification paradigm whereby models and simulations consist of as-built vehicle state, as-experienced loads and environments, and other vehicle-specific history to enable high-fidelity modeling of individual aerospace vehicles throughout their service lives. The digital twin concept spans many disciplines, and an extensive study on the full domain is out of the scope of this study. Therefore, as it pertains to the digital twin, this research focused on one major concept: modeling specifically the as-manufactured geometry of a component and its microstructure (to the degree possible). The second aspect of this research was to develop the concept of sensory materials such that they can be employed within the digital twin framework. Sensory materials are shape-memory alloys that undergo an audible phase transformation while experiencing sufficient strain. Upon embedding sensory materials with a structural alloy, this audible transformation helps improve the reliability of crack detection especially at the early stages of crack growth. By combining these two early-stage technologies, an automated approach to evidence-based inspection and maintenance of aerospace vehicles is sought.

TANK48 CFD MODELING ANALYSIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, S.

2011-05-17

The process of recovering the waste in storage tanks at the Savannah River Site (SRS) typically requires mixing the contents of the tank to ensure uniformity of the discharge stream. Mixing is accomplished with one to four dual-nozzle slurry pumps located within the tank liquid. For the work, a Tank 48 simulation model with a maximum of four slurry pumps in operation has been developed to estimate flow patterns for efficient solid mixing. The modeling calculations were performed by using two modeling approaches. One approach is a single-phase Computational Fluid Dynamics (CFD) model to evaluate the flow patterns and qualitativemore » mixing behaviors for a range of different modeling conditions since the model was previously benchmarked against the test results. The other is a two-phase CFD model to estimate solid concentrations in a quantitative way by solving the Eulerian governing equations for the continuous fluid and discrete solid phases over the entire fluid domain of Tank 48. The two-phase results should be considered as the preliminary scoping calculations since the model was not validated against the test results yet. A series of sensitivity calculations for different numbers of pumps and operating conditions has been performed to provide operational guidance for solids suspension and mixing in the tank. In the analysis, the pump was assumed to be stationary. Major solid obstructions including the pump housing, the pump columns, and the 82 inch central support column were included. The steady state and three-dimensional analyses with a two-equation turbulence model were performed with FLUENT{trademark} for the single-phase approach and CFX for the two-phase approach. Recommended operational guidance was developed assuming that local fluid velocity can be used as a measure of sludge suspension and spatial mixing under single-phase tank model. For quantitative analysis, a two-phase fluid-solid model was developed for the same modeling conditions as the single-phase model. The modeling results show that the flow patterns driven by four pump operation satisfy the solid suspension requirement, and the average solid concentration at the plane of the transfer pump inlet is about 12% higher than the tank average concentrations for the 70 inch tank level and about the same as the tank average value for the 29 inch liquid level. When one of the four pumps is not operated, the flow patterns are satisfied with the minimum suspension velocity criterion. However, the solid concentration near the tank bottom is increased by about 30%, although the average solid concentrations near the transfer pump inlet have about the same value as the four-pump baseline results. The flow pattern results show that although the two-pump case satisfies the minimum velocity requirement to suspend the sludge particles, it provides the marginal mixing results for the heavier or larger insoluble materials such as MST and KTPB particles. The results demonstrated that when more than one jet are aiming at the same position of the mixing tank domain, inefficient flow patterns are provided due to the highly localized momentum dissipation, resulting in inactive suspension zone. Thus, after completion of the indexed solids suspension, pump rotations are recommended to avoid producing the nonuniform flow patterns. It is noted that when tank liquid level is reduced from the highest level of 70 inches to the minimum level of 29 inches for a given number of operating pumps, the solid mixing efficiency becomes better since the ratio of the pump power to the mixing volume becomes larger. These results are consistent with the literature results.« less

Variable dimensionality in the uranium fluoride/2-methyl-piperazine system: Synthesis and structures of UFO-5, -6, and -7; Zero-, one-, and two-dimensional materials with unprecedented topologies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Francis, R.J.; Halasyamani, P.S.; Bee, J.S.

Recently, low temperature (T < 300 C) hydrothermal reactions of inorganic precursors in the presence of organic cations have proven highly productive for the synthesis of novel solid-state materials. Interest in these materials is driven by the astonishingly diverse range of structures produced, as well as by their many potential materials chemistry applications. This report describes the high yield, phase pure hydrothermal syntheses of three new uranium fluoride phases with unprecedented structure types. Through the systematic control of the synthesis conditions the authors have successfully controlled the architecture and dimensionality of the phase formed and selectively synthesized novel zero-, one-,more » and two-dimensional materials.« less

Two-dimensional solid-phase extraction strategy for the selective enrichment of aminoglycosides in milk.

PubMed

Shen, Aijin; Wei, Jie; Yan, Jingyu; Jin, Gaowa; Ding, Junjie; Yang, Bingcheng; Guo, Zhimou; Zhang, Feifang; Liang, Xinmiao

2017-03-01

An orthogonal two-dimensional solid-phase extraction strategy was established for the selective enrichment of three aminoglycosides including spectinomycin, streptomycin, and dihydrostreptomycin in milk. A reversed-phase liquid chromatography material (C 18 ) and a weak cation-exchange material (TGA) were integrated in a single solid-phase extraction cartridge. The feasibility of two-dimensional clean-up procedure that experienced two-step adsorption, two-step rinsing, and two-step elution was systematically investigated. Based on the orthogonality of reversed-phase and weak cation-exchange procedures, the two-dimensional solid-phase extraction strategy could minimize the interference from the hydrophobic matrix existing in traditional reversed-phase solid-phase extraction. In addition, high ionic strength in the extracts could be effectively removed before the second dimension of weak cation-exchange solid-phase extraction. Combined with liquid chromatography and tandem mass spectrometry, the optimized procedure was validated according to the European Union Commission directive 2002/657/EC. A good performance was achieved in terms of linearity, recovery, precision, decision limit, and detection capability in milk. Finally, the optimized two-dimensional clean-up procedure incorporated with liquid chromatography and tandem mass spectrometry was successfully applied to the rapid monitoring of aminoglycoside residues in milk. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Measurement of gas-liquid partition coefficient and headspace concentration profiles of perfume materials by solid-phase microextraction and capillary gas chromatography-mass spectrometry

PubMed

Liu; Wene

2000-09-01

An empirical model describing the relationship between the partition coefficients (K) of perfume materials in the solid-phase microextraction (SPME) fiber stationary phase and the Linearly Temperature Programmed Retention Index (LTPRI) is obtained. This is established using a mixture of eleven selected fragrance materials spiked in mineral oil at different concentration levels to simulate liquid laundry detergent matrices. Headspace concentrations of the materials are measured using both static headspace and SPME-gas chromatography analysis. The empirical model is tested by measuring the K values for fourteen perfume materials experimentally. Three of the calculated K values are within 2-19% of the measured K value, and the other eleven calculated K values are within 22-59%. This range of deviation is understandable because a diverse mixture was used to cover most chemical functionalities in order to make the model generally applicable. Better prediction accuracy is expected when a model is established using a specific category of compounds, such as hydrocarbons or aromatics. The use of this method to estimate distribution constants of fragrance materials in liquid matrices is demonstrated. The headspace SPME using the established relationship between the gas-liquid partition coefficient and the LTPRI is applied to measure the headspace concentration of fragrances. It is demonstrated that this approach can be used to monitor the headspace perfume profiles over consumer laundry and cleaning products. This method can provide high sample throughput, reproducibility, simplicity, and accuracy for many applications for screening major fragrance materials over consumer products. The approach demonstrated here can be used to translate headspace SPME results into true static headspace concentration profiles. This translation is critical for obtaining the gas-phase composition by correcting for the inherent differential partitioning of analytes into the fiber stationary phase.

Multi-layer solid-phase extraction and evaporation-enrichment methods for polar organic chemicals from aqueous matrices.

PubMed

Köke, Niklas; Zahn, Daniel; Knepper, Thomas P; Frömel, Tobias

2018-03-01

Analysis of polar organic chemicals in the aquatic environment is exacerbated by the lack of suitable and widely applicable enrichment methods. In this work, we assessed the suitability of a novel combination of well-known solid-phase extraction (SPE) materials in one cartridge as well as an evaporation method and for the enrichment of 26 polar model substances (predominantly log D < 0) covering a broad range of physico-chemical properties in three different aqueous matrices. The multi-layer solid-phase extraction (mlSPE) and evaporation method were investigated for the recovery and matrix effects of the model substances and analyzed with hydrophilic interaction liquid chromatography-tandem mass spectrometry (HILIC-MS/MS). In total, 65% of the model substances were amenable (> 10% recovery) to the mlSPE method with a mean recovery of 76% while 73% of the model substances were enriched with the evaporation method achieving a mean recovery of 78%. Target and non-target screening comparison of both methods with a frequently used reversed-phase SPE method utilizing "hydrophilic and lipophilic balanced" (HLB) material was performed. Target analysis showed that the mlSPE and evaporation method have pronounced advantages over the HLB method since the HLB material retained only 30% of the model substances. Non-target screening of a ground water sample with the investigated enrichment methods showed that the median retention time of all detected features on a HILIC system decreased in the order mlSPE (3641 features, median t R 9.7 min), evaporation (1391, 9.3 min), HLB (4414, 7.2 min), indicating a higher potential of the described methods to enrich polar analytes from water compared with HLB-SPE. Graphical abstract Schematic of the method evaluation (recovery and matrix effects) and method comparison (target and non-target analysis) of the two investigated enrichment methods for very polar chemicals in aqueousmatrices.

Computational Thermodynamics of Materials Zi-Kui Liu and Yi Wang

DOE Office of Scientific and Technical Information (OSTI.GOV)

Devanathan, Ram

This authoritative volume introduces the reader to computational thermodynamics and the use of this approach to the design of material properties by tailoring the chemical composition. The text covers applications of this approach, introduces the relevant computational codes, and offers exercises at the end of each chapter. The book has nine chapters and two appendices that provide background material on computer codes. Chapter 1 covers the first and second laws of thermodynamics, introduces the spinodal as the limit of stability, and presents the Gibbs-Duhem equation. Chapter 2 focuses on the Gibbs energy function. Starting with a homogeneous system with amore » single phase, the authors proceed to phases with variable compositions, and polymer blends. The discussion includes the contributions of external electric and magnetic fields to the Gibbs energy. Chapter 3 deals with phase equilibria in heterogeneous systems, the Gibbs phase rule, and phase diagrams. Chapter 4 briefly covers experimental measurements of thermodynamic properties used as input for thermodynamic modeling by Calculation of Phase Diagrams (CALPHAD). Chapter 5 discusses the use of density functional theory to obtain thermochemical data and fill gaps where experimental data is missing. The reader is introduced to the Vienna Ab Initio Simulation Package (VASP) for density functional theory and the YPHON code for phonon calculations. Chapter 6 introduces the modeling of Gibbs energy of phases with the CALPHAD method. Chapter 7 deals with chemical reactions and the Ellingham diagram for metal-oxide systems and presents the calculation of the maximum reaction rate from equilibrium thermodynamics. Chapter 8 is devoted to electrochemical reactions and Pourbaix diagrams with application examples. Chapter 9 concludes this volume with the application of a model of multiple microstates to Ce and Fe3Pt. CALPHAD modeling is briefly discussed in the context of genomics of materials. The book introduces basic thermodynamic concepts clearly and directs readers to appropriate references for advanced concepts and details of software implementation. The list of references is quite comprehensive. The authors make liberal use of diagrams to illustrate key concepts. The two Appendices at the end discuss software requirements and the file structure, and present templates for special quasi-random structures. There is also a link to download pre-compiled binary files of the YPHON code for Linux or Microsoft Windows systems. The exercises at the end of the chapters assume that the reader has access to VASP, which is not freeware. Readers without access to this code can work on a limited number of exercises. However, results from other first principles codes can be organized in the YPHON format as explained in the Appendix. This book will serve as an excellent reference on computational thermodynamics and the exercises provided at the end of each chapter make it valuable as a graduate level textbook. Reviewer: Ram Devanathan is Acting Director of Earth Systems Science Division, Pacific Northwest National Laboratory, USA.« less

Kinetic Behaviour of Failure Waves in a Filled Glass

NASA Astrophysics Data System (ADS)

Resnyansky, A. D.; Bourne, N. K.

2007-12-01

Experimental stress and velocity profiles in a lead filled glass demonstrate a pronounced kinetic behaviour for failure waves in the material during shock loading. The present work summarises the experimental proofs of the kinetic behaviour obtained with stress and velocity gauges. The work describes a model for this behaviour employing a kinetic description used earlier for fracture waves in Pyrex glass. This model is part of a family of two-phase, strain-rate sensitive models describing the behaviour of damaged brittle materials. The modelling results describe well both the stress decay of the failure wave precursor in the stress profiles and main pulse attenuation in the velocity profiles. The influences of the kinetic mechanisms and wave interactions within the test assembly on the reduction of this behaviour are discussed.

a Study of Dynamic Powder Consolidation Based on a Particle-Level Mathematical Model.

NASA Astrophysics Data System (ADS)

Williamson, Richard L.

A mathematical model is developed to investigate the effects of large amplitude shock waves on powder materials during dynamic consolidation. The model is constructed at the particle level, focusing on a region containing a few powder particles and the surrounding interstices. The general equations of continuum mechanics are solved over this region, using initial and boundary conditions appropriate for the consolidation process. Closure of the equation system is obtained using an analytical equation of state; relations are included to account for solid to liquid phase changes. An elastic, perfectly-plastic constitutive law, specifically modified to describe material behavior at high-strain-rates, is applied to the solid materials. To reduce complexity, the model is restricted to two dimensions, therefore individual particles are approximated as infinitely long cylinders rather than spheres. The equation system is solved using standard finite-difference numerical techniques. It is demonstrated that for typical consolidation conditions, energy diffusion mechanisms are insignificant during the rapid densification phase of consolidation. Using type 304 stainless steel powder material, the particle-level model is used to investigate the mechanisms responsible for particle surface heating and metallurgical bonding during consolidation. It is demonstrated that energy deposition near particle surfaces results both from rapid particle deformation during interstitial filling and large localized impacts occurring at the final instant of interstitial closure; particle interior regions remain at sufficiently low temperatures to avoid microstructural modification. Nonuniform metallurgical bonding is predicted around the particle periphery, ranging from complete fusion to mechanical abutment. Simulation results are used to investigate the detailed wave propagation phenomena at the particle level, providing an improved understanding of this complex behavior. A variety of parametric studies are conducted including investigations of the effects of stress wave amplitude and rise time, the role of interstitial gases during consolidation, and various geometric aspects including the importance of initial void fraction. The model is applied to a metal matrix composite system to investigate the consolidation of mixtures of differing materials; results of a two-dimensional experiment are included. Available experimental data are compared with simulation results. In general, very good agreement between simulation results and data is obtained.

New approach to effective diffusion coefficient evaluation in the nanostructured two-phase media

NASA Astrophysics Data System (ADS)

Lyashenko, Yu. O.; Liashenko, O. Y.; Morozovich, V. V.

2018-03-01

Most widely used basic and combined models for evaluation of the effective diffusion parameters of inhomogeneous two-phase zone are reviewed. A new combined model of effective medium is analyzed for the description of diffusion processes in the two-phase zones. In this model the effective diffusivity depends on the growth kinetic coefficients of each phase, the volume fractions of phases and on the additional parameter that generally characterizes the structure type of the two-phase zone. Our combined model describes two-phase zone evolution in the binary systems based on consideration of the diffusion fluxes through both phases. The Lattice Monte Carlo method was used to test the validity of different phenomenological models for evaluation of the effective diffusivity in nanostructured two-phase zones with different structural morphology.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pudasaini, Shiva P.; Miller, Stephen A.

The general two-phase debris flow model proposed by Pudasaini is employed to study subaerial and submarine debris flows, and the tsunami generated by the debris impact at lakes and oceans. The model, which includes three fundamentally new and dominant physical aspects such as enhanced viscous stress, virtual mass, and generalized drag (in addition to buoyancy), constitutes the most generalized two-phase flow model to date. The advantage of this two-phase debris flow model over classical single-phase, or quasi-two-phase models, is that the initial mass can be divided into several parts by appropriately considering the solid volume fraction. These parts include amore » dry (landslide or rock slide), a fluid (water or muddy water; e.g., dams, rivers), and a general debris mixture material as needed in real flow simulations. This innovative formulation provides an opportunity, within a single framework, to simultaneously simulate the sliding debris (or landslide), the water lake or ocean, the debris impact at the lake or ocean, the tsunami generation and propagation, the mixing and separation between the solid and fluid phases, and the sediment transport and deposition process in the bathymetric surface. Applications of this model include (a) sediment transport on hill slopes, river streams, hydraulic channels (e.g., hydropower dams and plants); lakes, fjords, coastal lines, and aquatic ecology; and (b) submarine debris impact and the rupture of fiber optic, submarine cables and pipelines along the ocean floor, and damage to offshore drilling platforms. Numerical simulations reveal that the dynamics of debris impact induced tsunamis in mountain lakes or oceans are fundamentally different than the tsunami generated by pure rock avalanches and landslides. The analysis includes the generation, amplification and propagation of super tsunami waves and run-ups along coastlines, debris slide and deposition at the bottom floor, and debris shock waves. It is observed that the submarine debris speed can be faster than the tsunami speed. This information can be useful for early warning strategies in the coastal regions. These findings substantially increase our understanding of complex multi-phase systems and multi-physics and flows, and allows for the proper modeling of landslide and debris induced tsunami, the dynamics of turbidity currents and sediment transport, and the associated applications to hazard mitigation, geomorphology and sedimentology.« less

Modelling solid solutions with cluster expansion, special quasirandom structures, and thermodynamic approaches

NASA Astrophysics Data System (ADS)

Saltas, V.; Horlait, D.; Sgourou, E. N.; Vallianatos, F.; Chroneos, A.

2017-12-01

Modelling solid solutions is fundamental in understanding the properties of numerous materials which are important for a range of applications in various fields including nanoelectronics and energy materials such as fuel cells, nuclear materials, and batteries, as the systematic understanding throughout the composition range of solid solutions for a range of conditions can be challenging from an experimental viewpoint. The main motivation of this review is to contribute to the discussion in the community of the applicability of methods that constitute the investigation of solid solutions computationally tractable. This is important as computational modelling is required to calculate numerous defect properties and to act synergistically with experiment to understand these materials. This review will examine in detail two examples: silicon germanium alloys and MAX phase solid solutions. Silicon germanium alloys are technologically important in nanoelectronic devices and are also relevant considering the recent advances in ternary and quaternary groups IV and III-V semiconductor alloys. MAX phase solid solutions display a palette of ceramic and metallic properties and it is anticipated that via their tuning they can have applications ranging from nuclear to aerospace industries as well as being precursors for particular MXenes. In the final part, a brief summary assesses the limitations and possibilities of the methodologies discussed, whereas there is discussion on the future directions and examples of solid solution systems that should prove fruitful to consider.

Toxic industrial chemical (TIC) source emissions modeling for pressurized liquefied gases

NASA Astrophysics Data System (ADS)

Britter, Rex; Weil, Jeffrey; Leung, Joseph; Hanna, Steven

2011-01-01

The objective of this article is to report current toxic industrial chemical (TIC) source emissions formulas appropriate for use in atmospheric comprehensive risk assessment models so as to represent state-of-the-art knowledge. The focus is on high-priority scenarios, including two-phase releases of pressurized liquefied gases such as chlorine from rail cars. The total mass released and the release duration are major parameters, as well as the velocity, thermodynamic state, and amount and droplet sizes of imbedded aerosols of the material at the exit of the rupture, which are required as inputs to the subsequent jet and dispersion modeling. Because of the many possible release scenarios that could develop, a suite of model equations has been described. These allow for gas, two-phase or liquid storage and release through ruptures of various types including sharp-edged and "pipe-like" ruptures. Model equations for jet depressurization and phase change due to flashing are available. Consideration of the importance of vessel response to a rupture is introduced. The breakup of the jet into fine droplets and their subsequent suspension and evaporation, or rainout is still a significant uncertainty in the overall modeling process. The recommended models are evaluated with data from various TIC field experiments, in particular recent experiments with pressurized liquefied gases. It is found that there is typically a factor of two error in models compared with research-grade observations of mass flow rates. However, biases are present in models' estimates of the droplet size distributions resulting from flashing releases.

Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations

NASA Astrophysics Data System (ADS)

Kundin, Julia; Ajmal Choudhary, Muhammad

2017-07-01

In this article, we present the recent advances in the development of the anisotropic phase-field crystal (APFC) model. These advances are important in basic researches for multiferroic and thermoelectric materials with anisotropic crystal lattices and in thin-film applications. We start by providing a general description of the model derived in our previous studies based on the crystal symmetry and the microscopic dynamical density functional theory for anisotropic interactions and show that there exist only two possible degrees of freedom for the anisotropic lattices which are described by two independent parameters. New findings concerning the applications of the APFC model for the estimation of the elastic modules of anisotropic systems including sheared and stretched lattices as well as for the investigation of the heterogeneous thin film growth are described. The simulation results demonstrate the strong dependency of the misfit dislocation formation during the film growth on the anisotropy and reveal the asymmetric behavior in the cases of positive and negative misfits. We also present the development of the amplitude representation for the full APFC model of two orientation variants and show the relationship between the wave vectors and the base angles of the anisotropic lattices.

Reproducibility of CT Perfusion Parameters in Liver Tumors and Normal Liver

PubMed Central

Ng, Chaan S.; Chandler, Adam G.; Wei, Wei; Herron, Delise H.; Anderson, Ella F.; Kurzrock, Razelle; Charnsangavej, Chusilp

2011-01-01

Purpose: To assess the reproducibility of computed tomographic (CT) perfusion measurements in liver tumors and normal liver and effects of motion and data acquisition time on parameters. Materials and Methods: Institutional review board approval and written informed consent were obtained for this prospective study. The study complied with HIPAA regulations. Two CT perfusion scans were obtained 2–7 days apart in seven patients with liver tumors with two scanning phases (phase 1: 30-second breath-hold cine; phase 2: six intermittent free-breathing cines) spanning 135 seconds. Blood flow (BF), blood volume (BV), mean transit time (MTT), and permeability–surface area product (PS) for tumors and normal liver were calculated from phase 1 with and without rigid registration and, for combined phases 1 and 2, with manually and rigid-registered phase 2 images, by using deconvolution modeling. Variability was assessed with within-patient coefficients of variation (CVs) and Bland-Altman analyses. Results: For tumors, BF, BV, MTT, and PS values and reproducibility varied by analytical method, the former by up to 11%, 23%, 21%, and 138%, respectively. Median PS values doubled with the addition of phase 2 data to phase 1 data. The best overall reproducibility was obtained with rigidly registered phase 1 and phase 2 images, with within-patient CVs for BF, BV, MTT, and PS of 11.2%, 14.4%, 5.5% and 12.1%, respectively. Normal liver evaluations were similar, except with marginally lower variability. Conclusion: Absolute values and reproducibility of CT perfusion parameters were markedly influenced by motion and data acquisition time. PS, in particular, probably requires data acquisition beyond a single breath hold, for which motion-correction techniques are likely necessary. © RSNA, 2011 Supplemental material: http://radiology.rsna.org/lookup/suppl/doi:10.1148/radiol.11110331/-/DC1 PMID:21788525

A uniaxial constitutive model for superelastic NiTi SMA including R-phase and martensite transformations and thermal effects

NASA Astrophysics Data System (ADS)

Helbert, Guillaume; Saint-Sulpice, Luc; Arbab Chirani, Shabnam; Dieng, Lamine; Lecompte, Thibaut; Calloch, Sylvain; Pilvin, Philippe

2017-02-01

The well-known martensitic transformation is not always the unique solid-solid phase change in NiTi shape memory alloys (SMA). For this material, R-phase can occur from both austenite and martensite. In some applications, macroscopic strain of the material can be limited to 2%. In these cases, R-phase contribution can not be neglected anymore when compared with martensite. Furthermore, different thermomechanical couplings have to be taken into account to carefully predict strain rate effects and to better describe application conditions. In this paper, a new model taking into account various phase transformations with thermomechanical couplings is presented. This model is based on several transformation criteria. In most applications, SMA are used as wires, submitted to tensile-tensile loadings, in the superelasticity working range. Consequently, a uniaxial reduction of the model is presented for its simplicity. A thermodynamic framework is proposed. It enables to describe the internal variables evolution laws. The simple and fast identification process of model parameters is briefly presented. To verify the validity of the proposed model, simulation results are compared with experimental ones. The influences of testing temperature and strain amplitude on the material behavior is discussed. The damping capacity is also studied, using an energy-based criterion.

Sediment Vertical Flux in Unsteady Sheet Flows

NASA Astrophysics Data System (ADS)

Hsu, T.; Jenkins, J. T.; Liu, P. L.

2002-12-01

In models for sediment suspension, two different boundary conditions have been employed at the sediment bed. Either the sediment concentration is given or the vertical flux of sediment is specified. The specification of the latter is usually called the pick-up function. Recently, several developments towards a better understanding of the sediment bed boundary condition have been reported. Nielson et al (Coastal Engineering 2002, 45, p61-68) have indicated a better performance using the sediment vertical flux as the bed boundary condition in comparisons with experimental data. Also, Drake and Calantoni (Journal of Geophysical Research 2001, 106, C9, p19859-19868) have suggested that in the nearshore environment with its various unsteady flow conditions, the appropriate sediment boundary conditions of a large-scale morphology model must consider both the magnitude the free stream velocity and the acceleration of the flow. In this research, a small-scale sheet flow model based on the two-phase theory is implemented to further study these issues. Averaged two-phase continuum equations are presented for concentrated flows of sediment that are driven by strong, fully developed, unsteady turbulent shear flows over a mobile bed. The particle inter-granular stress is modeled using collisional granular flow theory and a two-equation closure for the fluid turbulence is adopted. In the context of the two-phase theory, sediment is transported through the sediment vertical velocity. Using the fully developed sediment phase continuity equation, it can be shown that the vertical velocity of the sediment must vanish when the flow reaches a steady state. In other words, in fully developed conditions, it is the unsteadiness of the flow that induces the vertical motion of the sediment and that changes the sediment concentration profile. Therefore, implementing a boundary condition based on sediment vertical flux is consistent with both the two-phase theory and with the observation that the flow acceleration is an important parameter. In this paper, the vertical flux of sediment is studied under various combinations of free stream velocity, acceleration, and sediment material properties using the two-phase sheet flow model. Some interesting features of sediment dynamics within the sheet, such as time history of sediment vertical velocity, collisional and turbulent suspension mechanisms are presented.

Modeling the Creep of Rib-Reinforced Composite Media Made from Nonlinear Hereditary Phase Materials 2. Verification of the Model

NASA Astrophysics Data System (ADS)

Yankovskii, A. P.

2015-05-01

An indirect verification of a structural model describing the creep of a composite medium reinforced by honeycombs and made of nonlinear hereditary phase materials obeying the Rabotnov theory of creep is presented. It is shown that the structural model proposed is trustworthy and can be used in practical calculations. For different kinds of loading, creep curves for a honeycomb core made of a D16T aluminum alloy are calculated.

Physics of the Kitaev Model: Fractionalization, Dynamic Correlations, and Material Connections

NASA Astrophysics Data System (ADS)

Hermanns, M.; Kimchi, I.; Knolle, J.

2018-03-01

Quantum spin liquids have fascinated condensed matter physicists for decades because of their unusual properties such as spin fractionalization and long-range entanglement. Unlike conventional symmetry breaking, the topological order underlying quantum spin liquids is hard to detect experimentally. Even theoretical models are scarce for which the ground state is established to be a quantum spin liquid. The Kitaev honeycomb model and its generalizations to other tricoordinated lattices are chief counterexamples - they are exactly solvable, harbor a variety of quantum spin liquid phases, and are also relevant for certain transition metal compounds including the polymorphs of (Na,Li)2IrO3 iridates and RuCl3. In this review, we give an overview of the rich physics of the Kitaev model, including two-dimensional and three-dimensional fractionalization as well as dynamic correlations and behavior at finite temperatures. We discuss the different materials and argue how the Kitaev model physics can be relevant even though most materials show magnetic ordering at low temperatures.

Local Magnetism in Strongly Correlated Electron Systems with Orbital Degrees of Freedom

NASA Astrophysics Data System (ADS)

Ducatman, Samuel Charles

The central aim of my research is to explain the connection between the macroscopic behavior and the microscopic physics of strongly correlated electron systems with orbital degrees of freedom through the use of effective models. My dissertation focuses on the sub-class of these materials where electrons appear to be localized by interactions, and magnetic ions have well measured magnetic moments. This suggests that we can capture the low-energy physics of the material by employing a minimal model featuring localized spins which interact with each other through exchange couplings. I describe Fe1+y Te and beta-Li2IrO3 with effective models primarily focusing on the spins of the magnetic ions, in this case Fe and Ir, respectively. The goal with both materials is to gain insight and make predictions for experimentalists. In chapter 2, I focus on Fe1+yTe. I describe why we believe the magnetic ground state of this material, with an observed Bragg peak at Q +/- pi/2, pi/2), can be described by a Heisenberg model with 1st, 2nd, and 3rd neighbor interactions. I present two possible ground states of this model in the small J1 limit, the bicollinear and plaquette states. In order to predict which ground state the model prefers, I calculate the spin wave spectrum with 1/S corrections, and I find the model naturally selects the "plaquette state." I give a brief description of the ways this result could be tested using experimental techniques such as polarized neutron scattering. In chapter 3, I extend the model used in chapter 2. This is necessary because the Heisenberg model we employed cannot explain why Fe1+yTe undergoes a phase transition as y is increased. We add an additional elements to our calculation; we assume that electrons in some of the Fe 3D orbitals have selectively localized while others remain itinerant. We write a new Hamiltonian, where localized moments acquire a new long-range RKKY-like interaction from interactions with the itinerant electrons. We are able to reproduce the phase diagram found from experimentalists, and make predictions about how Fe1+y Te could potentially be driven into a "stripe" magnetic ground state. In chapter 4, I examine another strongly correlated material, beta-Li 2IrO3, which exhibits Kitaev physics. I begin with a minimal model employing nearest neighbor isotropic and anisotropic exchange couplings between neighboring Iridium ions. I calculate the phase diagram, and find two states. I characterize both states in terms of spins along the zigzag chains of the hyperhoneycomb lattice, and calculate linear spin waves for both states. I find that, besides for special points in our phase diagram, the excitations are gapped. As the spectrum has many branches, I calculate the dynamic structure factor to find which branches of the spin wave spectrum have the highest intensity. It will be interesting to compare my dynamic structure factor results to single crystal inelastic neutron scattering, which to this point has not been performed for beta-Li2IrO3.

Migrating a lecture in nursing informatics to a blended learning format--A bottom-up approach to implement an open-source web-based learning management system.

PubMed

Schrader, Ulrich

2006-01-01

At the university of applied sciences in Germany a learning management system has been implemented. The migration of classic courses to a web-enhances curriculum can be categorized into three phases independent of the technology used. The first two phases "dedicated website" and "database supported content management system" are mainly concerned with bringing the learning material and current information online and making it available to the students. The goal is here to make the maintenance of the learning material easier. The third phase characterized by the use of a learning management system offers the support of more modern didactic principles like social constructionism or problem-oriented learning. In this papers the phases as they occurred with the migration of a course of nursing informatics are described and experiences discussed.. The absence of institutional goals associated with the use of a learning management system led to a bottom-up approach triggered by faculty activities that can be described by a promoter model rather than by a process management model. The use of an open source learning management systems made this process easier to realize since no financial commitment is required up front.

Simple calculation of ab initio melting curves: Application to aluminum.

PubMed

Robert, Grégory; Legrand, Philippe; Arnault, Philippe; Desbiens, Nicolas; Clérouin, Jean

2015-03-01

We present a simple, fast, and promising method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of Lin et al [J. Chem. Phys. 119, 11792 (2003)] and its improved version given by Desjarlais [Phys. Rev. E 88, 062145 (2013)]. In this model, the velocity autocorrelation function is utilized to calculate the contribution of the nuclei motion to the entropy of the solid and liquid phases. It is then possible to find the thermodynamic conditions of equal Gibbs free energy between these phases, defining the melting curve. The first benchmark on the face-centered cubic melting curve of aluminum from 0 to 300 GPa demonstrates how to obtain an accuracy of 5%-10%, comparable to the most sophisticated methods, for a much lower computational cost.

Two-Dimensional Ordering of Solute Nanoclusters at a Close-Packed Stacking Fault: Modeling and Experimental Analysis

PubMed Central

Kimizuka, Hajime; Kurokawa, Shu; Yamaguchi, Akihiro; Sakai, Akira; Ogata, Shigenobu

2014-01-01

Predicting the equilibrium ordered structures at internal interfaces, especially in the case of nanometer-scale chemical heterogeneities, is an ongoing challenge in materials science. In this study, we established an ab-initio coarse-grained modeling technique for describing the phase-like behavior of a close-packed stacking-fault-type interface containing solute nanoclusters, which undergo a two-dimensional disorder-order transition, depending on the temperature and composition. Notably, this approach can predict the two-dimensional medium-range ordering in the nanocluster arrays realized in Mg-based alloys, in a manner consistent with scanning tunneling microscopy-based measurements. We predicted that the repulsively interacting solute-cluster system undergoes a continuous evolution into a highly ordered densely packed morphology while maintaining a high degree of six-fold orientational order, which is attributable mainly to an entropic effect. The uncovered interaction-dependent ordering properties may be useful for the design of nanostructured materials utilizing the self-organization of two-dimensional nanocluster arrays in the close-packed interfaces. PMID:25471232

A first-principles study on second-order ferroelectric phase transition in two-dimensional puckered group V materials

NASA Astrophysics Data System (ADS)

Lee, Sang-Hoon; Jhi, Seung-Hoon

We study two-dimensional group V materials (P, As, Sb, and Bi) in puckered honeycomb structure using first-principles calculations. Two factors, the degree of puckering and buckling characterize not only the atomic structure but also the electronic structure and its topological phase. By analyzing the lone-pair character of constituent elements and the softening of the phonon mode, we clarify the origin of the buckling. We show that the phonon softening leads the second-order type structural phase transition from a flat to a buckled configuration. The inversion symmetry breaking associated with the structural transition induces the spontaneous polarization in these homogenous materials. Our calculations suggest that external strains or n-type doping are effective methods to control the degree of buckling. We find that the ferroelectric and non-trivial topological phase can coexist in puckered Bi when tensile strains are applied.

Enthalpy-based equation of state for highly porous materials employing modified soft sphere fluid model

NASA Astrophysics Data System (ADS)

Nayak, Bishnupriya; Menon, S. V. G.

2018-01-01

Enthalpy-based equation of state based on a modified soft sphere model for the fluid phase, which includes vaporization and ionization effects, is formulated for highly porous materials. Earlier developments and applications of enthalpy-based approach had not accounted for the fact that shocked states of materials with high porosity (e.g., porosity more than two for Cu) are in the expanded fluid region. We supplement the well known soft sphere model with a generalized Lennard-Jones formula for the zero temperature isotherm, with parameters determined from cohesive energy, specific volume and bulk modulus of the solid at normal condition. Specific heats at constant pressure, ionic and electronic enthalpy parameters and thermal excitation effects are calculated using the modified approach and used in the enthalpy-based equation of state. We also incorporate energy loss from the shock due to expansion of shocked material in calculating porous Hugoniot. Results obtained for Cu, even up to initial porosities ten, show good agreement with experimental data.

Superconductivity. Observation of broken time-reversal symmetry in the heavy-fermion superconductor UPt₃.

PubMed

Schemm, E R; Gannon, W J; Wishne, C M; Halperin, W P; Kapitulnik, A

2014-07-11

Models of superconductivity in unconventional materials can be experimentally differentiated by the predictions they make for the symmetries of the superconducting order parameter. In the case of the heavy-fermion superconductor UPt3, a key question is whether its multiple superconducting phases preserve or break time-reversal symmetry (TRS). We tested for asymmetry in the phase shift between left and right circularly polarized light reflected from a single crystal of UPt3 at normal incidence and found that this so-called polar Kerr effect appears only below the lower of the two zero-field superconducting transition temperatures. Our results provide evidence for broken TRS in the low-temperature superconducting phase of UPt3, implying a complex two-component order parameter for superconductivity in this system. Copyright © 2014, American Association for the Advancement of Science.

Time-resolved Fast Neutron Radiography of Air-water Two-phase Flows

NASA Astrophysics Data System (ADS)

Zboray, Robert; Dangendorf, Volker; Mor, Ilan; Tittelmeier, Kai; Bromberger, Benjamin; Prasser, Horst-Michael

Neutron imaging, in general, is a useful technique for visualizing low-Z materials (such as water or plastics) obscured by high-Z materials. However, when significant amounts of both materials are present and full-bodied samples have to be examined, cold and thermal neutrons rapidly reach their applicability limit as the samples become opaque. In such cases one can benefit from the high penetrating power of fast neutrons. In this work we demonstrate the feasibility of time-resolved, fast neutron radiography of generic air-water two-phase flows in a 1.5 cm thick flow channel with Aluminum walls and rectangular cross section. The experiments have been carried out at the high-intensity, white-beam facility of the Physikalisch-Technische Bundesanstalt, Germany. Exposure times down to 3.33 ms have been achieved at reasonable image quality and acceptable motion artifacts. Different two-phase flow regimes such as bubbly slug and churn flows have been examined. Two-phase flow parameters like the volumetric gas fraction, bubble size and bubble velocities have been measured.

Comparisons of Ground Truth and Remote Spectral Measurements of the FORMOSAT and ANDE Spacecrafts

NASA Technical Reports Server (NTRS)

JorgensenAbercromby, Kira; Hamada, Kris; Okada, Jennifer; Guyote, Michael; Barker, Edwin

2006-01-01

Determining the material type of objects in space is conducted using laboratory spectral reflectance measurements from common spacecraft materials and comparing the results to remote spectra. This past year, two different ground-truth studies commenced. The first, FORMOSAT III, is a Taiwanese set of six satellites to be launched in March 2006. The second is ANDE (Atmospheric Neutral Density Experiment), a Naval Research Laboratory set of two satellites set to launch from the Space Shuttle in November 2006. Laboratory spectra were obtained of the spacecraft and a model of the anticipated spectra response was created for each set of satellites. The model takes into account phase angle and orientation of the spacecraft relative to the observer. Once launched, the spacecraft are observed once a month to determine the space aging effects of materials as deduced from the remote spectra. Preliminary results will be shown of the FORMOSAT III comparison with laboratory data and remote data while results from only the laboratory data will be shown for the ANDE spacecraft.

Prospects for Ductility and Toughness Enhancement of Nial by Ductile Phase Reinforcement

NASA Technical Reports Server (NTRS)

Noebe, R. D.; Ritzert, F. J.; Misra, A.; Gibala, R.

1991-01-01

The use of NiAl as a structural material has been hindered by the fact that this ordered intermetallic does not exhibit significant tensile ductility or toughness at room temperature. A critical review of the operative flow and fracture mechanisms in monolithic NiAl has thus established the need for ductile phase toughening in this order system. Progress in ductile phase reinforced intermetallic systems in general and specifically NiAl-based materials has been reviewed. In addition, further clarification of the primary mechanisms involved in the flow and fracture of ductile phase reinforced alloys has evolved from ongoing investigations of several model NiAl-based materials. The mechanical behavior of these model directionally-solidified alloys (Ni-30Al and Ni-30Fe-20Al) are discussed. Finally, the prospects for developing a ductile phase toughened NiAl-based alloy and the shortcomings presently inherent in these systems are analyzed.

Performance Evaluation of Advanced Retrofit Roof Technologies Using Field-Test Data Phase Three Final Report, Volume 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biswas, Kaushik; Childs, Phillip W.; Atchley, Jerald Allen

2015-01-01

This article presents some miscellaneous data from two low-slope and two steep-slope experimental roofs. The low-slope roofs were designed to compare the performance of various roof coatings exposed to natural weatherization. The steep-slope roofs contained different combinations of phase change material, rigid insulation, low emittance surface and above-sheathing ventilation, with standing-seam metal panels on top. The steep-slope roofs were constructed on a series of adjacent attics separated at the gables using thick foam insulation. This article describes phase three (3) of a study that began in 2009 to evaluate the energy benefits of a sustainable re-roofing technology utilizing standing-seam metalmore » roofing panels combined with energy efficient features like above-sheathing-ventilation (ASV), phase change material (PCM) and rigid insulation board. The data from phases 1 and 2 have been previously published and reported [Kosny et al., 2011; Biswas et al., 2011; Biswas and Childs, 2012; Kosny et al., 2012]. Based on previous data analyses and discussions within the research group, additional test roofs were installed in May 2012, to test new configurations and further investigate different components of the dynamic insulation systems. Some experimental data from phase 3 testing from May 2012 to December 2013 and some EnergyPlus modeling results have been reported in volumes 1 and 3, respectively, of the final report [Biswas et al., 2014; Biswas and Bhandari, 2014].« less

Local Mechanical Response of Superelastic NiTi Shape-Memory Alloy Under Uniaxial Loading

NASA Astrophysics Data System (ADS)

Xiao, Yao; Zeng, Pan; Lei, Liping; Du, Hongfei

2015-11-01

In this paper, we focus on the local mechanical response of superelastic NiTi SMA at different temperatures under uniaxial loading. In situ DIC is applied to measure the local strain of the specimen. Based on the experimental results, two types of mechanical response, which are characterized with localized phase transformation and homogenous phase transformation, are identified, respectively. Motivated by residual strain accumulation phenomenon of the superelastic mechanical response, we conduct controlled experiments, and infer that for a given material point, all (or most) of the irreversibility is accumulated when the transformation front is traversing the material point. A robust constitutive model is established to explain the experimental phenomena and we successfully simulate the evolution of local strain that agrees closely with the experimental results.

Space-and-time current spectroscopy of nanostructured selenium in the chrysotile asbestos matrix

NASA Astrophysics Data System (ADS)

Bryushinin, M. A.; Kulikov, V. V.; Kumzerov, Yu. A.; Mokrushina, E. V.; Petrov, A. A.; Sokolov, I. A.

2014-08-01

The non-steady-state photoelectromotive force effect was experimentally studied in a semiconductor nanowire array, i.e., in a composite representing selenium in a chrysotile asbestos matrix. The sample was exposed to an oscillating interference pattern, and the material response was measured as an alternating electric current. The experiments were performed for two geometries in which the excited photocurrent was parallel or perpendicular to nanowires. The dependences of the signal amplitude on the phase modulation frequency, spatial frequency, light polarization, and temperature were obtained. The photoelectric parameters of the material were determined for the light wavelength λ = 633 nm. The effect was theoretically analyzed for the semiconductor model with shallow traps, which allowed the explanation of the observed increase in the signal amplitude in the presence of additional phase modulation.

Designing Business System Model using System Modeling Approach to the Small and Medium Enterprises (SME) of Furniture in Indonesia

NASA Astrophysics Data System (ADS)

Sukendar, Irwan; Fatmawati, Wiwiek; Much Ibnu Subroto, Imam; Arigama, Rizki

2017-04-01

This paper studies the design of business system model with System Modeling Approach on small and medium enterprises (SMEs) of furniture. Methods used consists of five phases: phase of identification of business processes actual on SMEs of Furniture, phase of identification of deficiencies and improvement of business processes, phase of design algorithm and flowchart business processes, phase of analysis of the elements of the system, and phase of the design of data flow diagram (DFD), The results of the analysis of the elements of the system are: Products and quantities ordered product consumers and DP paid by consumers identified as elements of system inputs 1,2 and 3. The result of the calculation, payment slips and mail order (SO) are identified as elements of system output 1, 2 and 3. Acceptance of orders, stocks checking of raw materials at the warehouse, calculating raw material requirements, adequacy of raw materials, the price of the contract, and the due date, as well as the submission of the results of calculations to consumers were identified as elements of system components 1, 2, 3, and 4. Admin taking orders, Admin check stocks of raw materials at the warehouse, Admin making calculation, and Admin convey the results of calculations to consumers were identified as an element of interaction system 1, 2, 3, and 4. Consumers were identified as element of environmental systems. Moreover, the boundary between SMEs and consumers were identified as elements of the system boundary.

Modelling the formation of necrotic regions in avascular tumours.

PubMed

Tindall, M J; Please, C P; Peddie, M J

2008-01-01

The mechanisms underlying the formation of necrotic regions within avascular tumours are not well understood. In this paper, we examine the relative roles of nutrient deprivation and of cell death, from both the proliferating phase of the cell cycle via apoptosis and from the quiescent phase via necrosis, in changing the structure within multicellular tumour spheroids and particularly the accumulation of dead cell material in the centre. A mathematical model is presented and studied that accounts for nutrient diffusion, changes in cell cycling rates, the two different routes to cell death as well as active motion of cells and passive motion of the dead cell material. In studying the accumulation of dead cell matter we do not distinguish between the route by which each was formed. The resulting mathematical model is examined for a number of scenarios. Results show that in many cases the size of the necrotic core is closely correlated with low levels in nutrient concentration. However, in certain cases, particularly where the rate of necrosis is large, the resulting necrotic core can lead to regions of non-negligible nutrient concentration-dependent upon the mode of cell death.

Origin of anomalies and phase competitions around magnetic transition temperature in Pr0.7Ca0.3MnO3

NASA Astrophysics Data System (ADS)

Shah, Matiullah; Nadeem, M.; Atif, M.

2013-03-01

A polycrystalline sample of Pr0.7Ca0.3MnO3 is synthesized by the conventional solid-state reaction method and the phase formation is confirmed by x-ray diffraction. In this work, we addressed the phase competition issues in the vicinity of magnetic transition temperature and also established its correlation with oxygen contents of domains, disorder effects and heterogeneity in the material. The appearance and disappearance of anomaly in the vicinity of TC (128 K) with magnetic field is discussed in terms of establishment of short- and long-range networks between Mn3+ and Mn4+. Switching behaviour of two competing phases is analysed qualitatively and quantitatively, using an equivalent circuit model and magnetization analysis. The issue of coexisting phases is further substantiated using a simple depression angle approach of impedance plane plots. variable range hopping is found to be a better model than polaronic for explaining the transport properties of both competing phases below the magnetic transition temperature, 128 K.

Kinetic Monte Carlo Study of Li Intercalation in LiFePO4.

PubMed

Xiao, Penghao; Henkelman, Graeme

2018-01-23

Even as a commercial cathode material, LiFePO 4 remains of tremendous research interest for understanding Li intercalation dynamics. The partially lithiated material spontaneously separates into Li-poor and Li-rich phases at equilibrium. Phase segregation is a surprising property of LiFePO 4 given its high measured rate capability. Previous theoretical studies, aiming to describe Li intercalation in LiFePO 4 , include both atomic-scale density functional theory (DFT) calculations of static Li distributions and entire-particle-scale phase field models, based upon empirical parameters, studying the dynamics of the phase separation. Little effort has been made to bridge the gap between these two scales. In this work, DFT calculations are used to fit a cluster expansion for the basis of kinetic Monte Carlo calculations, which enables long time scale simulations with accurate atomic interactions. This atomistic model shows how the phases evolve in Li x FePO 4 without parameters from experiments. Our simulations reveal that an ordered Li 0.5 FePO4 phase with alternating Li-rich and Li-poor planes along the ac direction forms between the LiFePO 4 and FePO 4 phases, which is consistent with recent X-ray diffraction experiments showing peaks associated with an intermediate-Li phase. The calculations also help to explain a recent puzzling experiment showing that LiFePO 4 particles with high aspect ratios that are narrower along the [100] direction, perpendicular to the [010] Li diffusion channels, actually have better rate capabilities. Our calculations show that lateral surfaces parallel to the Li diffusion channels, as well as other preexisting sites that bind Li weakly, are important for phase nucleation and rapid cycling performance.

Multiple Phase Transitions in the model multiferroic BiFeO3

NASA Astrophysics Data System (ADS)

Kreisel, Jens

2012-02-01

Bismuth ferrite BiFeO3 (BFO) is commonly considered a model system for multiferroics, and is perhaps the only material that is both magnetic and a ferroelectric with a strong electric polarization at 300K [1]. Despite numerous investigations, the crystal structures of BFO as a function of temperature and pressure are still not established and lead to ongoing controversial reports in the literature [1,3]. Besides being a model multiferroic, BFO is also one of the very few materials that present both octahedra tilts and strong cation displacements at room temperature. Here we report the high-pressure phase transitions in BFO by both synchrotron x-ray diffraction and Raman spectroscopy, namely a surprising richness of six phase transitions in the 0--60 GPa range [2-3]. At low pressures, 4 transitions are evidenced at 4, 6, 7 and 11 GPa. In this range, the crystals display in that range unusual large unit cells and complex domain structures, which suggests a competition between complex tilt systems and possibly off-center cation displacements. The non polar Pnma phase remains stable over a large pressure range between 11 and 38 GPa. The two high pressure phase transitions at 38 and 48 GPa are marked by the occurrence of larger unit cells and an increase of the distortion away from the cubic parent perovskite cell. The previously reported insulator-to-metal transition appears to be symmetry breaking. Finally, we will present a new schematic P-T phase diagram for BFO and discuss the recently reported phase transition in highly strained BFO films [4,5] in the light of our high-pressure findings. [4pt] [1] G. Catalan, J. F. Scott, Advanced Materials 21, 1 (2009).[0pt] [2] R. Haumont et al., Phys. Rev. B 79, 184110 (2009).[0pt] [3] M. Guennou et al., Phys. Rev. B 2011, accepted http://arxiv.org/abs/1108.0704.2011[0pt] [4] J. Kreisel et al. J. Phys.: Cond. Matt. 23, 342202 (2011).[0pt] [5] W. Siemons et al. Appl. Phys. Express 4 (2011).

Heat storage in alloy transformations

NASA Technical Reports Server (NTRS)

Birchenall, C. E.; Gueceri, S. I.

1980-01-01

The theory of eutectic transformation was examined to find guidelines to the best material combinations to examine. The heats of transformation were measured calorimetrically, and the volume changes of expanding solid mixtures and homogeneous liquid solutions, especially during the transformation between the two states at fixed temperature, were measured by changes in X-ray absorption. Heat flow models appropriate to storage in phase change materials were developed along with efficient calculating procedures so that the relative importance of the problems associated with energy storage density, heat conduction, and similar properties could be assessed.

Stress-strain time-dependent behavior of A356.0 aluminum alloy subjected to cyclic thermal and mechanical loadings

NASA Astrophysics Data System (ADS)

Farrahi, G. H.; Ghodrati, M.; Azadi, M.; Rezvani Rad, M.

2014-08-01

This article presents the cyclic behavior of the A356.0 aluminum alloy under low-cycle fatigue (or isothermal) and thermo-mechanical fatigue loadings. Since the thermo-mechanical fatigue (TMF) test is time consuming and has high costs in comparison to low-cycle fatigue (LCF) tests, the purpose of this research is to use LCF test results to predict the TMF behavior of the material. A time-independent model, considering the combined nonlinear isotropic/kinematic hardening law, was used to predict the TMF behavior of the material. Material constants of this model were calibrated based on room-temperature and high-temperature low-cycle fatigue tests. The nonlinear isotropic/kinematic hardening law could accurately estimate the stress-strain hysteresis loop for the LCF condition; however, for the out-of-phase TMF, the condition could not predict properly the stress value due to the strain rate effect. Therefore, a two-layer visco-plastic model and also the Johnson-Cook law were applied to improve the estimation of the stress-strain hysteresis loop. Related finite element results based on the two-layer visco-plastic model demonstrated a good agreement with experimental TMF data of the A356.0 alloy.

Quantum friction in two-dimensional topological materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farias, M. Belén; Kort-Kamp, Wilton J. M.; Dalvit, Diego A. R.

In this paper, we develop the theory of quantum friction in two-dimensional topological materials. The quantum drag force on a metallic nanoparticle moving above such systems is sensitive to the nontrivial topology of their electronic phases, shows a novel distance scaling law, and can be manipulated through doping or via the application of external fields. We use the developed framework to investigate quantum friction due to the quantum Hall effect in magnetic field biased graphene, and to topological phase transitions in the graphene family materials. Finally, it is shown that topologically nontrivial states in two-dimensional materials enable an increase ofmore » two orders of magnitude in the quantum drag force with respect to conventional neutral graphene systems.« less

Quantum friction in two-dimensional topological materials

DOE PAGES

Farias, M. Belén; Kort-Kamp, Wilton J. M.; Dalvit, Diego A. R.

2018-04-24

In this paper, we develop the theory of quantum friction in two-dimensional topological materials. The quantum drag force on a metallic nanoparticle moving above such systems is sensitive to the nontrivial topology of their electronic phases, shows a novel distance scaling law, and can be manipulated through doping or via the application of external fields. We use the developed framework to investigate quantum friction due to the quantum Hall effect in magnetic field biased graphene, and to topological phase transitions in the graphene family materials. Finally, it is shown that topologically nontrivial states in two-dimensional materials enable an increase ofmore » two orders of magnitude in the quantum drag force with respect to conventional neutral graphene systems.« less

Kinetic Monte Carlo Simulations of Rod Eutectics and the Surface Roughening Transition in Binary Alloys

NASA Technical Reports Server (NTRS)

Bentz, Daniel N.; Betush, William; Jackson, Kenneth A.

2003-01-01

In this paper we report on two related topics: Kinetic Monte Carlo simulations of the steady state growth of rod eutectics from the melt, and a study of the surface roughness of binary alloys. We have implemented a three dimensional kinetic Monte Carlo (kMC) simulation with diffusion by pair exchange only in the liquid phase. Entropies of fusion are first chosen to fit the surface roughness of the pure materials, and the bond energies are derived from the equilibrium phase diagram, by treating the solid and liquid as regular and ideal solutions respectively. A simple cubic lattice oriented in the {100} direction is used. Growth of the rods is initiated from columns of pure B material embedded in an A matrix, arranged in a close packed array with semi-periodic boundary conditions. The simulation cells typically have dimensions of 50 by 87 by 200 unit cells. Steady state growth is compliant with the Jackson-Hunt model. In the kMC simulations, using the spin-one Ising model, growth of each phase is faceted or nonfaceted phases depending on the entropy of fusion. There have been many studies of the surface roughening transition in single component systems, but none for binary alloy systems. The location of the surface roughening transition for the phases of a eutectic alloy determines whether the eutectic morphology will be regular or irregular. We have conducted a study of surface roughness on the spin-one Ising Model with diffusion using kMC. The surface roughness was found to scale with the melting temperature of the alloy as given by the liquidus line on the equilibrium phase diagram. The density of missing lateral bonds at the surface was used as a measure of surface roughness.

Phase Composition Control of Calcium Phosphate Nanoparticles for Tunable Drug Delivery Kinetics and Treatment of Osteomyelitis. Part 1: Preparation and Drug Release

PubMed Central

Uskoković, Vuk; Desai, Tejal A.

2012-01-01

Developed in this study is a multifunctional material for simultaneous osseoinduction and drug delivery, potentially applicable in the treatment of osteomyelitis. It is composed of agglomerates of nanoparticles of calcium phosphate (CAP) with different monophasic contents. The drug loading capacity and the release kinetics were investigated on two model drug compounds with different chemical structures, sizes and adsorption propensities: bovine serum albumin and fluorescein. Loading of CAP powders with small molecule drugs was achieved by physisorption and desiccation-induced agglomeration of nanoparticulate subunits into microscopic blocks. The material dissolution rate and the drug release rate depended on the nature of the CAP phase, decreasing from monocalcium phosphate to monetite to amorphous CAP and calcium pyrophosphate to hydroxyapatite. The sustained release of the two model drugs was shown to be directly relatable to the degradation rate of CAP carriers. It was demonstrated that the degradation rate of the carrier and the drug release kinetics could be made tunable within the time scale of 1–2 h for the most soluble CAP phase, monocalcium phosphate, to 1–2 years for the least soluble one, hydroxyapatite. From the standpoint of antibiotic therapy for osteomyelitis, typically lasting for six weeks, the most prospective CAP powder was amorphous CAP with its release time scale for a small organic molecule, the same category to which antibiotics belong, of 1 – 2 months under the conditions applied in our experiments. By combining these different CAP phases in various proportions, drug release profiles could be tailored to the therapeutic occasion. PMID:23115118

Mathematical modeling of radiative-conductive heat transfer in semitransparent medium with phase change

NASA Astrophysics Data System (ADS)

Savvinova, Nadezhda A.; Sleptsov, Semen D.; Rubtsov, Nikolai A.

2017-11-01

A mathematical phase change model is a formulation of the Stefan problem. Various formulations of the Stefan problem modeling of radiative-conductive heat transfer during melting or solidification of a semitransparent material are presented. Analysis of numerical results show that the radiative heat transfer has a significant effect on temperature distributions during melting (solidification) of the semitransparent material. In this paper conditions for application of various statements of the Stefan problem are analyzed.

geomIO: A tool for geodynamicists to turn 2D cross-sections into 3D geometries

NASA Astrophysics Data System (ADS)

Baumann, Tobias; Bauville, Arthur

2016-04-01

In numerical deformation models, material properties are usually defined on elements (e.g., in body-fitted finite elements), or on a set of Lagrangian markers (Eulerian, ALE or mesh-free methods). In any case, geometrical constraints are needed to assign different material properties to the model domain. Whereas simple geometries such as spheres, layers or cuboids can easily be programmed, it quickly gets complex and time-consuming to create more complicated geometries for numerical model setups, especially in three dimensions. geomIO (geometry I/O, http://geomio.bitbucket.org/) is a MATLAB-based library that has two main functionalities. First, it can be used to create 3D volumes based on series of 2D vector drawings similar to a CAD program; and second, it uses these 3D volumes to assign material properties to the numerical model domain. The drawings can conveniently be created using the open-source vector graphics software Inkscape. Adobe Illustrator is also partially supported. The drawings represent a series of cross-sections in the 3D model domain, for example, cross-sectional interpretations of seismic tomography. geomIO is then used to read the drawings and to create 3D volumes by interpolating between the cross-sections. In the second part, the volumes are used to assign material phases to markers inside the volumes. Multiple volumes can be created at the same time and, depending on the order of assignment, unions or intersections can be built to assign additional material phases. geomIO also offers the possibility to create 3D temperature structures for geodynamic models based on depth dependent parameterisations, for example the half space cooling model. In particular, this can be applied to geometries of subducting slabs of arbitrary shape. Yet, geomIO is held very general, and can be used for a variety of applications. We present examples of setup generation from pictures of micro-scale tectonics and lithospheric scale setups of 3D present-day model geometries.

Computational understanding of Li-ion batteries

NASA Astrophysics Data System (ADS)

Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand

2016-03-01

Over the last two decades, computational methods have made tremendous advances, and today many key properties of lithium-ion batteries can be accurately predicted by first principles calculations. For this reason, computations have become a cornerstone of battery-related research by providing insight into fundamental processes that are not otherwise accessible, such as ionic diffusion mechanisms and electronic structure effects, as well as a quantitative comparison with experimental results. The aim of this review is to provide an overview of state-of-the-art ab initio approaches for the modelling of battery materials. We consider techniques for the computation of equilibrium cell voltages, 0-Kelvin and finite-temperature voltage profiles, ionic mobility and thermal and electrolyte stability. The strengths and weaknesses of different electronic structure methods, such as DFT+U and hybrid functionals, are discussed in the context of voltage and phase diagram predictions, and we review the merits of lattice models for the evaluation of finite-temperature thermodynamics and kinetics. With such a complete set of methods at hand, first principles calculations of ordered, crystalline solids, i.e., of most electrode materials and solid electrolytes, have become reliable and quantitative. However, the description of molecular materials and disordered or amorphous phases remains an important challenge. We highlight recent exciting progress in this area, especially regarding the modelling of organic electrolytes and solid-electrolyte interfaces.

Provisioning of bioavailable carbon between the wet and dry phases in a semi-arid floodplain.

PubMed

Baldwin, Darren S; Rees, Gavin N; Wilson, Jessica S; Colloff, Matthew J; Whitworth, Kerry L; Pitman, Tara L; Wallace, Todd A

2013-06-01

Ecosystem functioning on arid and semi-arid floodplains may be described by two alternate traditional paradigms. The pulse-reserve model suggests that rainfall is the main driver of plant growth and subsequent carbon and energy reserve formation in the soil of arid and semi-arid regions. The flood pulse concept suggests that periodic flooding facilitates the two-way transfer of materials between a river and its adjacent floodplain, but focuses mainly on the period when the floodplain is inundated. We compared the effects of both rainfall and flooding on soil moisture and carbon in a semi-arid floodplain to determine the relative importance of each for soil moisture recharge and the generation of a bioavailable organic carbon reserve that can potentially be utilised during the dry phase. Flooding, not rainfall, made a substantial contribution to moisture in the soil profile. Furthermore, the growth of aquatic macrophytes during the wet phase produced at least an order of magnitude more organic material than rainfall-induced pulse-reserve responses during the dry phase, and remained as recognizable soil carbon for years following flood recession. These observations have led us to extend existing paradigms to encompass the reciprocal provisioning of carbon between the wet and dry phases on the floodplain, whereby, in addition to carbon fixed during the dry phase being important for driving biogeochemical transformations upon return of the next wet phase, aquatic macrophyte carbon fixed during the wet phase is recognized as an important source of energy for the dry phase. Reciprocal provisioning presents a conceptual framework on which to formulate questions about the resistance and ecosystem resilience of arid and semi-arid floodplains in the face of threats like climate change and alterations to flood regimes.

Explicit Finite Element Modeling of Multilayer Composite Fabric for Gas Turbine Engine Containment Systems, Phase II. Part 3; Material Model Development and Simulation of Experiments

NASA Technical Reports Server (NTRS)

Simmons, J.; Erlich, D.; Shockey, D.

2009-01-01

A team consisting of Arizona State University, Honeywell Engines, Systems & Services, the National Aeronautics and Space Administration Glenn Research Center, and SRI International collaborated to develop computational models and verification testing for designing and evaluating turbine engine fan blade fabric containment structures. This research was conducted under the Federal Aviation Administration Airworthiness Assurance Center of Excellence and was sponsored by the Aircraft Catastrophic Failure Prevention Program. The research was directed toward improving the modeling of a turbine engine fabric containment structure for an engine blade-out containment demonstration test required for certification of aircraft engines. The research conducted in Phase II began a new level of capability to design and develop fan blade containment systems for turbine engines. Significant progress was made in three areas: (1) further development of the ballistic fabric model to increase confidence and robustness in the material models for the Kevlar(TradeName) and Zylon(TradeName) material models developed in Phase I, (2) the capability was improved for finite element modeling of multiple layers of fabric using multiple layers of shell elements, and (3) large-scale simulations were performed. This report concentrates on the material model development and simulations of the impact tests.

Measurements of Parameters Controlling the Emissions of Organophosphate Flame Retardants in Indoor Environments.

PubMed

Liang, Yirui; Liu, Xiaoyu; Allen, Matthew R

2018-05-15

Emission of semivolatile organic compounds (SVOCs) from source materials usually occurs very slowly in indoor environments due to their low volatility. When the SVOC emission process is controlled by external mass transfer, the gas-phase concentration in equilibrium with the material ( y 0 ) is used as a key parameter to simplify the source models that are based on solid-phase diffusion. A material-air-material (M-A-M) configured microchamber method was developed to rapidly measure y 0 for a polyisocyanurate rigid foam material containing organophosphate flame retardants (OPRFs). The emission test was conducted in 44 mL microchambers for target OPFRs, including tris(2-chloroethyl) phosphate (CASRN: 115-96-8), tris(1-chloro-2-propyl) phosphate (CASRN: 13674-84-5), and tris(1,3-dichloro-2-propyl) phosphate (CASRN: 13674-87-8). In addition to the microchamber emission test, two other types of tests were conducted to determine y 0 for the same foam material: OPFR diffusive tube sampling tests from the OPFR source foam using stainless-steel thermal desorption tubes and sorption tests of OPFR on an OPFR-free foam in a 53 L small chamber. Comparison of parameters obtained from the three methods suggests that the discrepancy could be caused by a combination of theoretical, experimental, and computational differences. Based on the y 0 measurements, a linear relationship between the ratio of y 0 to saturated vapor pressure concentration and material-phase mass fractions has been found for phthalates and OPFRs.

First principles numerical model of avalanche-induced arc discharges in electron-irradiated dielectrics

NASA Technical Reports Server (NTRS)

Beers, B. L.; Pine, V. W.; Hwang, H. C.; Bloomberg, H. W.; Lin, D. L.; Schmidt, M. J.; Strickland, D. J.

1979-01-01

The model consists of four phases: single electron dynamics, single electron avalanche, negative streamer development, and tree formation. Numerical algorithms and computer code implementations are presented for the first three phases. An approach to developing a code description of fourth phase is discussed. Numerical results are presented for a crude material model of Teflon.

Exotic Quantum Phases and Phase Transitions of Strongly Interacting Electrons in Low-Dimensional Systems

NASA Astrophysics Data System (ADS)

Mishmash, Ryan V.

Experiments on strongly correlated quasi-two-dimensional electronic materials---for example, the high-temperature cuprate superconductors and the putative quantum spin liquids kappa-(BEDT-TTF)2Cu2(CN)3 and EtMe3Sb[Pd(dmit)2]2---routinely reveal highly mysterious quantum behavior which cannot be explained in terms of weakly interacting degrees of freedom. Theoretical progress thus requires the introduction of completely new concepts and machinery beyond the traditional framework of the band theory of solids and its interacting counterpart, Landau's Fermi liquid theory. In full two dimensions, controlled and reliable analytical approaches to such problems are severely lacking, as are numerical simulations of even the simplest of model Hamiltonians due to the infamous fermionic sign problem. Here, we attempt to circumvent some of these difficulties by studying analogous problems in quasi-one dimension. In this lower dimensional setting, theoretical and numerical tractability are on much stronger footing due to the methods of bosonization and the density matrix renormalization group, respectively. Using these techniques, we attack two problems: (1) the Mott transition between a Fermi liquid metal and a quantum spin liquid as potentially directly relevant to the organic compounds kappa-(BEDT-TTF)2Cu 2(CN)3 and EtMe3Sb[Pd(dmit)2] 2 and (2) non-Fermi liquid metals as strongly motivated by the strange metal phase observed in the cuprates. In both cases, we are able to realize highly exotic quantum phases as ground states of reasonable microscopic models. This lends strong credence to respective underlying slave-particle descriptions of the low-energy physics, which are inherently strongly interacting and also unconventional in comparison to weakly interacting alternatives. Finally, working in two dimensions directly, we propose a new slave-particle theory which explains in a universal way many of the intriguing experimental results of the triangular lattice organic spin liquid candidates kappa-(BEDT-TTF) 2Cu2(CN)3 and EtMe3Sb[Pd(dmit) 2]2. With use of large-scale variational Monte Carlo calculations, we show that this new state has very competitive trial energy in an effective spin model thought to describe the essential features of the real materials.

Density functional theory study of phase stability and defect thermodynamics in iron-oxyhydroxide mineral materials

NASA Astrophysics Data System (ADS)

Pinney, Nathan Douglas

Due to their high surface area and reactivity toward a variety of heavy metal and oxyanion species of environmental concern, Fe-(oxyhydr)oxide materials play an important role in the geochemical fate of natural and anthropogenic contaminants in soils, aquifers and surface water environments worldwide. In this research, ab initio simulations describe the bulk structure, magnetic properties, and relative phase stability of major Fe-(oxyhydr)oxide materials, including hematite, goethite, lepidocrocite, and ferrihydrite.These bulk models are employed in further studies of point defect and alloy/dopant thermodynamics in these materials, allowing construction of a phase stability model that better replicates the structure and composition of real materials. Li + adsorption at the predominant goethite (101) surface is simulated using ab initio methods, offering energetic and structural insight into the binding mechanisms of metal cations over a range of surface protonation conditions.

Metastability at the Yield-Stress Transition in Soft Glasses

NASA Astrophysics Data System (ADS)

Lulli, Matteo; Benzi, Roberto; Sbragaglia, Mauro

2018-04-01

We study the solid-to-liquid transition in a two-dimensional fully periodic soft-glassy model with an imposed spatially heterogeneous stress. The model we consider consists of droplets of a dispersed phase jammed together in a continuous phase. When the peak value of the stress gets close to the yield stress of the material, we find that the whole system intermittently tunnels to a metastable "fluidized" state, which relaxes back to a metastable "solid" state by means of an elastic-wave dissipation. This macroscopic scenario is studied through the microscopic displacement field of the droplets, whose time statistics displays a remarkable bimodality. Metastability is rooted in the existence, in a given stress range, of two distinct stable rheological branches, as well as long-range correlations (e.g., large dynamic heterogeneity) developed in the system. Finally, we show that a similar behavior holds for a pressure-driven flow, thus suggesting possible experimental tests.

Phase field modeling of tetragonal to monoclinic phase transformation in zirconia

NASA Astrophysics Data System (ADS)

Mamivand, Mahmood

Zirconia based ceramics are strong, hard, inert, and smooth, with low thermal conductivity and good biocompatibility. Such properties made zirconia ceramics an ideal material for different applications form thermal barrier coatings (TBCs) to biomedicine applications like femoral implants and dental bridges. However, this unusual versatility of excellent properties would be mediated by the metastable tetragonal (or cubic) transformation to the stable monoclinic phase after a certain exposure at service temperatures. This transformation from tetragonal to monoclinic, known as LTD (low temperature degradation) in biomedical application, proceeds by propagation of martensite, which corresponds to transformation twinning. As such, tetragonal to monoclinic transformation is highly sensitive to mechanical and chemomechanical stresses. It is known in fact that this transformation is the source of the fracture toughening in stabilized zirconia as it occurs at the stress concentration regions ahead of the crack tip. This dissertation is an attempt to provide a kinetic-based model for tetragonal to monoclinic transformation in zirconia. We used the phase field technique to capture the temporal and spatial evolution of monoclinic phase. In addition to morphological patterns, we were able to calculate the developed internal stresses during tetragonal to monoclinic transformation. The model was started form the two dimensional single crystal then was expanded to the two dimensional polycrystalline and finally to the three dimensional single crystal. The model is able to predict the most physical properties associated with tetragonal to monoclinic transformation in zirconia including: morphological patterns, transformation toughening, shape memory effect, pseudoelasticity, surface uplift, and variants impingement. The model was benched marked with several experimental works. The good agreements between simulation results and experimental data, make the model a reliable tool for predicting tetragonal to monoclinic transformation in the cases we lack experimental observations.

Quantum anomalous Hall effect and topological phase transition in two-dimensional antiferromagnetic Chern insulator NiOsCl6

NASA Astrophysics Data System (ADS)

Yang, Wei-Wei; Li, Lei; Zhao, Jing-Sheng; Liu, Xiao-Xiong; Deng, Jian-Bo; Tao, Xiao-Ma; Hu, Xian-Ru

2018-05-01

By doing calculations based on density functional theory, we predict that the two-dimensional anti-ferromagnetic (AFM) NiOsCl6 as a Chern insulator can realize the quantum anomalous Hall (QAH) effect. We investigate the magnetocrystalline anisotropy energies in different magnetic configurations and the Néel AFM configuration is proved to be ground state. When considering spin–orbit coupling (SOC), this layered material with spins perpendicular to the plane shows properties as a Chern insulator characterized by an inversion band structure and a nonzero Chern number. The nontrivial band gap is 37 meV and the Chern number C  =  ‑1, which are induced by a strong SOC and AFM order. With strong SOC, the NiOsCl6 system performs a continuous topological phase transition from the Chern insulator to the trivial insulator upon the increasing Coulomb repulsion U. The critical U c is indicated as 0.23 eV, at which the system is in a metallic phase with . Upon increasing U, the E g reduces linearly with C  =  ‑1 for 0  <  U  <  U c and increases linearly with C  =  0 for U  >  U c . At last we analysis the QAH properties and this continuous topological phase transition theoretically in a two-band model. This AFM Chern insulator NiOsCl6 proposes not only a promising way to realize the QAH effect, but also a new material to study the continuous topological phase transition.

Impurity Induced Phase Competition and Supersolidity

NASA Astrophysics Data System (ADS)

Karmakar, Madhuparna; Ganesh, R.

2017-12-01

Several material families show competition between superconductivity and other orders. When such competition is driven by doping, it invariably involves spatial inhomogeneities which can seed competing orders. We study impurity-induced charge order in the attractive Hubbard model, a prototypical model for competition between superconductivity and charge density wave order. We show that a single impurity induces a charge-ordered texture over a length scale set by the energy cost of the competing phase. Our results are consistent with a strong-coupling field theory proposed earlier in which superconducting and charge order parameters form components of an SO(3) vector field. To discuss the effects of multiple impurities, we focus on two cases: correlated and random distributions. In the correlated case, the CDW puddles around each impurity overlap coherently leading to a "supersolid" phase with coexisting pairing and charge order. In contrast, a random distribution of impurities does not lead to coherent CDW formation. We argue that the energy lowering from coherent ordering can have a feedback effect, driving correlations between impurities. This can be understood as arising from an RKKY-like interaction, mediated by impurity textures. We discuss implications for charge order in the cuprates and doped CDW materials such as NbSe2.

Explore the Effects of Microstructural Defects on Voltage Fade of Li- and Mn-Rich Cathodes

DOE PAGES

Hu, E.; Lyu, Y.; Xin, H.; ...

2016-09-26

Li- and Mn-rich (LMR) cathode materials have been considered as promising candidates for energy storage applications due to high energy density. However, these materials suffer from a serious problem of voltage fade. Oxygen loss and the layer to spinel phase transition are two major contributors of such voltage fade. In this paper, using a combination of x-ray diffraction (XRD), pair distribution function (PDF), x-ray absorption (XAS) techniques and aberration-corrected scanning transmission electron microscopy (STEM), we studied the effects of micro structural defects, especially the grain boundaries on the oxygen loss and layered-to-spinel phase transition through prelithiation of a model compoundmore » Li2Ru0.5Mn0.5O3. It is found that the nano-sized micro structural defects, especially the large amount of grain boundaries created by the prelithiation can greatly accelerate the oxygen loss and voltage fade. Defects (such as nano-sized grain boundaries) and oxygen release form a positive feedback loop, promote each other during cycling, and accelerate the two major voltage fade contributors: the transition metal reduction and layered-to-spinel phase transition. These results clearly demonstrate the important relationships among the oxygen loss, microstructural defects and voltage fade. The importance of maintaining good crystallinity and protecting the surface of LMR material are also suggested.« less

Physics Based Model for Cryogenic Chilldown and Loading. Part IV: Code Structure

NASA Technical Reports Server (NTRS)

Luchinsky, D. G.; Smelyanskiy, V. N.; Brown, B.

2014-01-01

This is the fourth report in a series of technical reports that describe separated two-phase flow model application to the cryogenic loading operation. In this report we present the structure of the code. The code consists of five major modules: (1) geometry module; (2) solver; (3) material properties; (4) correlations; and finally (5) stability control module. The two key modules - solver and correlations - are further divided into a number of submodules. Most of the physics and knowledge databases related to the properties of cryogenic two-phase flow are included into the cryogenic correlations module. The functional form of those correlations is not well established and is a subject of extensive research. Multiple parametric forms for various correlations are currently available. Some of them are included into correlations module as will be described in details in a separate technical report. Here we describe the overall structure of the code and focus on the details of the solver and stability control modules.

Anti-adhesive effects of a newly developed two-layered gelatin sheet in dogs.

PubMed

Torii, Hiroko; Takagi, Toshitaka; Urabe, Mamoru; Tsujimoto, Hiroyuki; Ozamoto, Yuki; Miyamoto, Hiroe; Ikada, Yoshihito; Hagiwara, Akeo

2017-08-01

Adhesion after pelvic surgery causes infertility, ectopic pregnancy, and ileus or abdominal pain. The materials currently available for clinical use are insufficient. The purpose of this study was to develop an anti-adhesive material that overcomes the limitations of conventional anti-adhesive agents. The adhesion prevention effects of three methods - a two-layered sheet composed of gelatin film and gelatin sponge, Seprafilm and INTERCEED - were evaluated in 37 dogs. Anti-adhesive effects were investigated macroscopically and microscopically in a cauterized uterus adhesion model. Cell growth on the materials in vitro using human peritoneal mesothelial cells, fibroblasts and uterine smooth muscle cells were also evaluated. The two-layered gelatin sheet had significantly superior anti-adhesive effects compared to the conventional materials (Seprafilm and INTERCEED). A single-cell layer of mature mesothelium formed three weeks after surgery in the gelatin group. Peritoneum regeneration in the Seprafilm and INTERCEED groups was delayed and incomplete in the early phase. Little inflammation around the materials occurred and cell growth was significantly proliferated with the gelatin sheet. The anti-adhesive effects of a two-layered gelatin sheet were superior to conventional agents in a cauterized canine uterus model, demonstrating early regeneration of the peritoneum, little inflammation and material endurance. The newly developed two-layered gelatin sheet is a useful option as an anti-adhesive agent for deeply injured and hemorrhagic sites. © 2017 The Authors. Journal of Obstetrics and Gynaecology Research published by John Wiley & Sons Australia, Ltd on behalf of Japan Society of Obstetrics and Gynecology.

Experimental and numerical simulation of three-dimensional gravity currents on smooth and rough bottom

NASA Astrophysics Data System (ADS)

La Rocca, Michele; Adduce, Claudia; Sciortino, Giampiero; Pinzon, Allen Bateman

2008-10-01

The dynamics of a three-dimensional gravity current is investigated by both laboratory experiments and numerical simulations. The experiments take place in a rectangular tank, which is divided into two square reservoirs with a wall containing a sliding gate of width b. The two reservoirs are filled to the same height H, one with salt water and the other with fresh water. The gravity current starts its evolution as soon as the sliding gate is manually opened. Experiments are conducted with either smooth or rough surface on the bottom of the tank. The bottom roughness is created by gluing sediment material of different diameters to the surface. Five diameter values for the surface roughness and two salinity conditions for the fluid are investigated. The mathematical model is based on shallow-water theory together with the single-layer approximation, so that the model is strictly hyperbolic and can be put into conservative form. Consequently, a finite-volume-based numerical algorithm can be applied. The Godunov formulation is used together with Roe's approximate Riemann solver. Comparisons between the numerical and experimental results show satisfactory agreement. The behavior of the gravity current is quite unusual and cannot be interpreted using the usual model framework adopted for two-dimensional and axisymmetric gravity currents. Two main phases are apparent in the gravity current evolution; during the first phase the front velocity increases, and during the second phase the front velocity decreases and the dimensionless results, relative to the different densities, collapse onto the same curve. A systematic discrepancy is seen between the numerical and experimental results, mainly during the first phase of the gravity current evolution. This discrepancy is attributed to the limits of the mathematical formulation, in particular, the neglect of entrainment in the mathematical model. An interesting result arises from the influence of the bottom surface roughness; it both reduces the front velocity during the second phase of motion and attenuates the differences between the experimental and numerical front velocities during the first phase of motion.

Random scalar fields and hyperuniformity

NASA Astrophysics Data System (ADS)

Ma, Zheng; Torquato, Salvatore

2017-06-01

Disordered many-particle hyperuniform systems are exotic amorphous states of matter that lie between crystals and liquids. Hyperuniform systems have attracted recent attention because they are endowed with novel transport and optical properties. Recently, the hyperuniformity concept has been generalized to characterize two-phase media, scalar fields, and random vector fields. In this paper, we devise methods to explicitly construct hyperuniform scalar fields. Specifically, we analyze spatial patterns generated from Gaussian random fields, which have been used to model the microwave background radiation and heterogeneous materials, the Cahn-Hilliard equation for spinodal decomposition, and Swift-Hohenberg equations that have been used to model emergent pattern formation, including Rayleigh-Bénard convection. We show that the Gaussian random scalar fields can be constructed to be hyperuniform. We also numerically study the time evolution of spinodal decomposition patterns and demonstrate that they are hyperuniform in the scaling regime. Moreover, we find that labyrinth-like patterns generated by the Swift-Hohenberg equation are effectively hyperuniform. We show that thresholding (level-cutting) a hyperuniform Gaussian random field to produce a two-phase random medium tends to destroy the hyperuniformity of the progenitor scalar field. We then propose guidelines to achieve effectively hyperuniform two-phase media derived from thresholded non-Gaussian fields. Our investigation paves the way for new research directions to characterize the large-structure spatial patterns that arise in physics, chemistry, biology, and ecology. Moreover, our theoretical results are expected to guide experimentalists to synthesize new classes of hyperuniform materials with novel physical properties via coarsening processes and using state-of-the-art techniques, such as stereolithography and 3D printing.

Carbon-based nanomaterial synthesis using nanosecond electrical discharges in immiscible layered liquids: n-heptane and water

NASA Astrophysics Data System (ADS)

Hamdan, Ahmad; Cha, Min Suk

2018-06-01

Plasmas in- or in-contact with liquids have been extensively investigated due to their high potential for a wide range of applications including, but not limited to, water treatment, material synthesis and functionalization, bio-medical applications, and liquid fuel reformation. Recently, we successfully developed a discharge using two immiscible liquids, having very different electrical permittivities, which could significantly intensify the electric field intensity. Here, we establish nanosecond discharges at the interface n-heptane-water (with respective relative dielectric permittivities of 2 and 80) to enable the synthesis of carbon-based nanomaterials. A characterization of the as-synthesized material and the annealed (500 °C) material, using various techniques (Fourier-transform, infra-red, scanning and transmission electron microscopes, etc), shows that the as-synthesized material is a mixture of two carbon-based phases: a crystalline phase (graphite like) embedded into a phase of hydrogenated amorphous carbon. The existence of two-phases may be explained by the non-homogeneity of the discharge that induces various chemical reactions in the plasma channel.

Determination of effective electromagnetic parameters of concentrated suspensions of ellipsoidal particles using Generalized Differential Effective Medium approximation

NASA Astrophysics Data System (ADS)

Markov, M.; Levin, V.; Markova, I.

2018-02-01

The paper presents an approach to determine the effective electromagnetic parameters of suspensions of ellipsoidal dielectric particles with surface conductivity. This approach takes into account the existence of critical porosity that corresponds to the maximum packing volume fraction of solid inclusions. The approach is based on the Generalized Differential Effective Medium (GDEM) method. We have introduced a model of suspensions containing ellipsoidal inclusions of two types. Inclusions of the first type (phase 1) represent solid grains, and inclusions of the second type (phase 2) contain material with the same physical properties as the host (phase 0). In this model, with increasing porosity the concentration of the host decreases, and it tends to zero near the critical porosity. The proposed model has been used to simulate the effective electromagnetic parameters of concentrated suspensions. We have compared the modeling results for electrical conductivity and dielectric permittivity with the empirical equations. The results obtained have shown that the GDEM model describes the effective electrical conductivity and dielectric permittivity of suspensions in a wide range of inclusion concentrations.

Problem of the thermodynamic status of the mixed-layer minerals

USGS Publications Warehouse

Zen, E.-A.

1962-01-01

Minerals that show mixed layering, particularly with the component layers in random sequence, pose problems because they may behave thermodynamically as single phases or as polyphase aggregates. Two operational criteria are proposed for their distinction. The first scheme requires two samples of mixed-layer material which differ only in the proportions of the layers. If each of these two samples are allowed to equilibrate with the same suitably chosen monitoring solution, then the intensive parameters of the solution will be invariant if the mixed-layer sample is a polyphase aggregate, but not otherwise. The second scheme makes use of the fact that portions of many titration curves of clay minerals show constancy of the chemical activities of the components in the equilibrating solutions, suggesting phase separation. If such phase separation occurs for a mixed-layer material, then, knowing the number of independent components in the system, it should be possible to decide on the number of phases the mixed-layer material represents. Knowledge of the phase status of mixed-layer material is essential to the study of the equilibrium relations of mineral assemblages involving such material, because a given mixed-layer mineral will be plotted and treated differently on a phase diagram, depending on whether it is a single phase or a polyphase aggregate. Extension of the titration technique to minerals other than the mixed-layer type is possible. In particular, this method may be used to determine if cryptoperthites and peristerites are polyphase aggregates. In general, for any high-order phase separation, the method may be used to decide just at what point in this continuous process the system must be regarded operationally as a polyphase aggregate. ?? 1962.

Results of thermal modeling of Smart Energy Coating with phase-transition material for independent electricity generation

NASA Astrophysics Data System (ADS)

Pospelova, I. Y.; Pospelova, M. Y.; Bondarenko, A. S.; Kornilov, D. A.

2018-05-01

The modeling for Smart Energy Coating is presented. The coating is able to produce electricity on the surface of pipelines and structural elements. Along with electric output, Smart Energy Coating ensures the stable temperature conditions of work for structures, pipelines and regulating elements. The energy production scheme is based on the Peltier principle and the insulating layer with a phase transition. Thermally conductive inclusions of the inside layer with a phase transition material ensure the stable operation of the Peltier element.

Reversible structure manipulation by tuning carrier concentration in metastable Cu2S

PubMed Central

Tao, Jing; Chen, Jingyi; Li, Jun; Mathurin, Leanne; Zheng, Jin-Cheng; Li, Yan; Lu, Deyu; Cao, Yue; Wu, Lijun; Cava, Robert Joseph; Zhu, Yimei

2017-01-01

The optimal functionalities of materials often appear at phase transitions involving simultaneous changes in the electronic structure and the symmetry of the underlying lattice. It is experimentally challenging to disentangle which of the two effects––electronic or structural––is the driving force for the phase transition and to use the mechanism to control material properties. Here we report the concurrent pumping and probing of Cu2S nanoplates using an electron beam to directly manipulate the transition between two phases with distinctly different crystal symmetries and charge-carrier concentrations, and show that the transition is the result of charge generation for one phase and charge depletion for the other. We demonstrate that this manipulation is fully reversible and nonthermal in nature. Our observations reveal a phase-transition pathway in materials, where electron-induced changes in the electronic structure can lead to a macroscopic reconstruction of the crystal structure. PMID:28855335

Study of the Effect of Ellipsoidal Shape on the Kern and Frenkel Patch Model

NASA Astrophysics Data System (ADS)

Nguyen, Thienbao; Gunton, James; Rickman, Jeffrey

In their work on the self-assembly of complex structures, Glotzer and Solomon (Nature Materials 6, 557 - 562 (2007)) identified both interaction and shape anisotropy as two of several means to build complex structures. Advances in fabricating materials and new insights into protein biology have revealed the importance of these types of interactions. The Kern and Frenkel (J. Chem. Phys. 118, 9882 (2003) model of hard spheres carrying interaction patches of various sizes has been used extensively to describe interaction anisotropies important in protein phase transitions. However their model did not also account for shape anisotropy. We studied the role of both shape and interaction anisotropy by applying N=2 and N=4 attractive Kern and Frenkel patches with an interaction range to hard ellipsoids with various aspect ratios and patch coverages. Following Kern and Frenkel, we studied the liquid-liquid phase separation of our particles using a Monte Carlo simulation. We found the critical temperatures for our model using the approximate law of rectilinear diameter and compared them with the original results of Kern and Frenkel. We found that the critical temperatures increased both with aspect ratio and percent coverage. G Harold and Leila Y Mathers Foundation.

Capillary Contact Angle in a Completely Wet Groove

NASA Astrophysics Data System (ADS)

Parry, A. O.; Malijevský, A.; Rascón, C.

2014-10-01

We consider the phase equilibria of a fluid confined in a deep capillary groove of width L with identical side walls and a bottom made of a different material. All walls are completely wet by the liquid. Using density functional theory and interfacial models, we show that the meniscus separating liquid and gas phases at two phase capillary coexistence meets the bottom capped end of the groove at a capillary contact angle θcap(L) which depends on the difference between the Hamaker constants. If the bottom wall has a weaker wall-fluid attraction than the side walls, then θcap>0 even though all the isolated walls are themselves completely wet. This alters the capillary condensation transition which is now first order; this would be continuous in a capped capillary made wholly of either type of material. We show that the capillary contact angle θcap(L) vanishes in two limits, corresponding to different capillary wetting transitions. These occur as the width (i) becomes macroscopically large, and (ii) is reduced to a microscopic value determined by the difference in Hamaker constants. This second wetting transition is characterized by large scale fluctuations and essential critical singularities arising from marginal interfacial interactions.

Fracton topological order from nearest-neighbor two-spin interactions and dualities

NASA Astrophysics Data System (ADS)

Slagle, Kevin; Kim, Yong Baek

2017-10-01

Fracton topological order describes a remarkable phase of matter, which can be characterized by fracton excitations with constrained dynamics and a ground-state degeneracy that increases exponentially with the length of the system on a three-dimensional torus. However, previous models exhibiting this order require many-spin interactions, which may be very difficult to realize in a real material or cold atom system. In this work, we present a more physically realistic model which has the so-called X-cube fracton topological order [Vijay, Haah, and Fu, Phys. Rev. B 94, 235157 (2016), 10.1103/PhysRevB.94.235157] but only requires nearest-neighbor two-spin interactions. The model lives on a three-dimensional honeycomb-based lattice with one to two spin-1/2 degrees of freedom on each site and a unit cell of six sites. The model is constructed from two orthogonal stacks of Z2 topologically ordered Kitaev honeycomb layers [Kitaev, Ann. Phys. 321, 2 (2006), 10.1016/j.aop.2005.10.005], which are coupled together by a two-spin interaction. It is also shown that a four-spin interaction can be included to instead stabilize 3+1D Z2 topological order. We also find dual descriptions of four quantum phase transitions in our model, all of which appear to be discontinuous first-order transitions.

Complete spatial and temporal locking in phase-mismatched second-harmonic generation.

PubMed

Fazio, Eugenio; Pettazzi, Federico; Centini, Marco; Chauvet, Mathieu; Belardini, Alessandro; Alonzo, Massimo; Sibilia, Concita; Bertolotti, Mario; Scalora, Micheal

2009-03-02

We experimentally demonstrate simultaneous phase and group velocity locking of fundamental and generated second harmonic pulses in Lithium Niobate, under conditions of material phase mismatch. In phase-mismatched, pulsed second harmonic generation in addition to a reflected signal two forward-propagating pulses are also generated at the interface between a linear and a second order nonlinear material: the first pulse results from the solution of the homogeneous wave equation, and propagates at the group velocity expected from material dispersion; the second pulse is the solution of the inhomogeneous wave equation, is phase-locked and trapped by the pump pulse, and follows the pump trajectory. At normal incidence, the normal and phase locked pulses simply trail each other. At oblique incidence, the consequences can be quite dramatic. The homogeneous pulse refracts as predicted by material dispersion and Snell's law, yielding at least two spatially separate second harmonic spots at the medium's exit. We thus report the first experimental results showing that, at oblique incidence, fundamental and phase-locked second harmonic pulses travel with the same group velocity and follow the same trajectory. This is direct evidence that, at least up to first order, the effective dispersion of the phase-locked pulse is similar to the dispersion of the pump pulse.

Static and moving solid/gas interface modeling in a hybrid rocket engine

NASA Astrophysics Data System (ADS)

Mangeot, Alexandre; William-Louis, Mame; Gillard, Philippe

2018-07-01

A numerical model was developed with CFD-ACE software to study the working condition of an oxygen-nitrogen/polyethylene hybrid rocket combustor. As a first approach, a simplified numerical model is presented. It includes a compressible transient gas phase in which a two-step combustion mechanism is implemented coupled to a radiative model. The solid phase from the fuel grain is a semi-opaque material with its degradation process modeled by an Arrhenius type law. Two versions of the model were tested. The first considers the solid/gas interface with a static grid while the second uses grid deformation during the computation to follow the asymmetrical regression. The numerical results are obtained with two different regression kinetics originating from ThermoGravimetry Analysis and test bench results. In each case, the fuel surface temperature is retrieved within a range of 5% error. However, good results are only found using kinetics from the test bench. The regression rate is found within 0.03 mm s-1 and average combustor pressure and its variation over time have the same intensity than the measurements conducted on the test bench. The simulation that uses grid deformation to follow the regression shows a good stability over a 10 s simulated time simulation.

Variational formulation and stability analysis of a three dimensional superelastic model for shape memory alloys

NASA Astrophysics Data System (ADS)

Alessi, Roberto; Pham, Kim

2016-02-01

This paper presents a variational framework for the three-dimensional macroscopic modelling of superelastic shape memory alloys in an isothermal setting. Phase transformation is accounted through a unique second order tensorial internal variable, acting as the transformation strain. Postulating the total strain energy density as the sum of a free energy and a dissipated energy, the model depends on two material scalar functions of the norm of the transformation strain and a material scalar constant. Appropriate calibration of these material functions allows to render a wide range of constitutive behaviours including stress-softening and stress-hardening. The quasi-static evolution problem of a domain is formulated in terms of two physical principles based on the total energy of the system: a stability criterion, which selects the local minima of the total energy, and an energy balance condition, which ensures the consistency of the evolution of the total energy with respect to the external loadings. The local phase transformation laws in terms of Kuhn-Tucker relations are deduced from the first-order stability condition and the energy balance condition. The response of the model is illustrated with a numerical traction-torsion test performed on a thin-walled cylinder. Evolutions of homogeneous states are given for proportional and non-proportional loadings. Influence of the stress-hardening/softening properties on the evolution of the transformation domain is emphasized. Finally, in view of an identification process, the issue of stability of homogeneous states in a multi-dimensional setting is answered based on the study of second-order derivative of the total energy. Explicit necessary and sufficient conditions of stability are provided.

Modeling Active Contraction and Relaxation of Left Ventricle Using Different Zero-load Diastole and Systole Geometries for Better Material Parameter Estimation and Stress/Strain Calculations

PubMed Central

Fan, Longling; Yao, Jing; Yang, Chun; Xu, Di; Tang, Dalin

2018-01-01

Modeling ventricle active contraction based on in vivo data is extremely challenging because of complex ventricle geometry, dynamic heart motion and active contraction where the reference geometry (zero-stress geometry) changes constantly. A new modeling approach using different diastole and systole zero-load geometries was introduced to handle the changing zero-load geometries for more accurate stress/strain calculations. Echo image data were acquired from 5 patients with infarction (Infarct Group) and 10 without (Non-Infarcted Group). Echo-based computational two-layer left ventricle models using one zero-load geometry (1G) and two zero-load geometries (2G) were constructed. Material parameter values in Mooney-Rivlin models were adjusted to match echo volume data. Effective Young’s moduli (YM) were calculated for easy comparison. For diastole phase, begin-filling (BF) mean YM value in the fiber direction (YMf) was 738% higher than its end-diastole (ED) value (645.39 kPa vs. 76.97 kPa, p=3.38E-06). For systole phase, end-systole (ES) YMf was 903% higher than its begin-ejection (BE) value (1025.10 kPa vs. 102.11 kPa, p=6.10E-05). Comparing systolic and diastolic material properties, ES YMf was 59% higher than its BF value (1025.10 kPa vs. 645.39 kPa. p=0.0002). BE mean stress value was 514% higher than its ED value (299.69 kPa vs. 48.81 kPa, p=3.39E-06), while BE mean strain value was 31.5% higher than its ED value (0.9417 vs. 0.7162, p=0.004). Similarly, ES mean stress value was 562% higher than its BF value (19.74 kPa vs. 2.98 kPa, p=6.22E-05), and ES mean strain value was 264% higher than its BF value (0.1985 vs. 0.0546, p=3.42E-06). 2G models improved over 1G model limitations and may provide better material parameter estimation and stress/strain calculations. PMID:29399004

Modeling Active Contraction and Relaxation of Left Ventricle Using Different Zero-load Diastole and Systole Geometries for Better Material Parameter Estimation and Stress/Strain Calculations.

PubMed

Fan, Longling; Yao, Jing; Yang, Chun; Xu, Di; Tang, Dalin

2016-01-01

Modeling ventricle active contraction based on in vivo data is extremely challenging because of complex ventricle geometry, dynamic heart motion and active contraction where the reference geometry (zero-stress geometry) changes constantly. A new modeling approach using different diastole and systole zero-load geometries was introduced to handle the changing zero-load geometries for more accurate stress/strain calculations. Echo image data were acquired from 5 patients with infarction (Infarct Group) and 10 without (Non-Infarcted Group). Echo-based computational two-layer left ventricle models using one zero-load geometry (1G) and two zero-load geometries (2G) were constructed. Material parameter values in Mooney-Rivlin models were adjusted to match echo volume data. Effective Young's moduli (YM) were calculated for easy comparison. For diastole phase, begin-filling (BF) mean YM value in the fiber direction (YM f ) was 738% higher than its end-diastole (ED) value (645.39 kPa vs. 76.97 kPa, p=3.38E-06). For systole phase, end-systole (ES) YM f was 903% higher than its begin-ejection (BE) value (1025.10 kPa vs. 102.11 kPa, p=6.10E-05). Comparing systolic and diastolic material properties, ES YM f was 59% higher than its BF value (1025.10 kPa vs. 645.39 kPa. p=0.0002). BE mean stress value was 514% higher than its ED value (299.69 kPa vs. 48.81 kPa, p=3.39E-06), while BE mean strain value was 31.5% higher than its ED value (0.9417 vs. 0.7162, p=0.004). Similarly, ES mean stress value was 562% higher than its BF value (19.74 kPa vs. 2.98 kPa, p=6.22E-05), and ES mean strain value was 264% higher than its BF value (0.1985 vs. 0.0546, p=3.42E-06). 2G models improved over 1G model limitations and may provide better material parameter estimation and stress/strain calculations.

A structural topological optimization method for multi-displacement constraints and any initial topology configuration

NASA Astrophysics Data System (ADS)

Rong, J. H.; Yi, J. H.

2010-10-01

In density-based topological design, one expects that the final result consists of elements either black (solid material) or white (void), without any grey areas. Moreover, one also expects that the optimal topology can be obtained by starting from any initial topology configuration. An improved structural topological optimization method for multi- displacement constraints is proposed in this paper. In the proposed method, the whole optimization process is divided into two optimization adjustment phases and a phase transferring step. Firstly, an optimization model is built to deal with the varied displacement limits, design space adjustments, and reasonable relations between the element stiffness matrix and mass and its element topology variable. Secondly, a procedure is proposed to solve the optimization problem formulated in the first optimization adjustment phase, by starting with a small design space and advancing to a larger deign space. The design space adjustments are automatic when the design domain needs expansions, in which the convergence of the proposed method will not be affected. The final topology obtained by the proposed procedure in the first optimization phase, can approach to the vicinity of the optimum topology. Then, a heuristic algorithm is given to improve the efficiency and make the designed structural topology black/white in both the phase transferring step and the second optimization adjustment phase. And the optimum topology can finally be obtained by the second phase optimization adjustments. Two examples are presented to show that the topologies obtained by the proposed method are of very good 0/1 design distribution property, and the computational efficiency is enhanced by reducing the element number of the design structural finite model during two optimization adjustment phases. And the examples also show that this method is robust and practicable.

Designing for sustained adoption: A model of developing educational innovations for successful propagation

NASA Astrophysics Data System (ADS)

Khatri, Raina; Henderson, Charles; Cole, Renée; Froyd, Jeffrey E.; Friedrichsen, Debra; Stanford, Courtney

2016-06-01

[This paper is part of the Focused Collection on Preparing and Supporting University Physics Educators.] The physics education research community has produced a wealth of knowledge about effective teaching and learning of college level physics. Based on this knowledge, many research-proven instructional strategies and teaching materials have been developed and are currently available to instructors. Unfortunately, these intensive research and development activities have failed to influence the teaching practices of many physics instructors. This paper describes interim results of a larger study to develop a model of designing materials for successful propagation. The larger study includes three phases, the first two of which are reported here. The goal of the first phase was to characterize typical propagation practices of education developers, using data from a survey of 1284 National Science Foundation (NSF) principal investigators and focus group data from eight disciplinary groups of NSF program directors. The goal of the second phase was to develop an understanding of successful practice by studying three instructional strategies that have been well propagated. The result of the first two phases is a tentative model of designing for successful propagation, which will be further validated in the third phase through purposeful sampling of additional well-propagated instructional strategies along with typical education development projects. We found that interaction with potential adopters was one of the key missing ingredients in typical education development activities. Education developers often develop a polished product before getting feedback, rely on mass-market communication channels for dissemination, and do not plan for supporting adopters during implementation. The tentative model resulting from this study identifies three key propagation activities: interactive development, interactive dissemination, and support of adopters. Interactive development uses significant feedback from potential adopters to develop a strong product suitable for use in many settings. Interactive dissemination uses personal interactions to reach and motivate potential users. Support of adopters is missing from typical propagation practice and is important to reduce the burden of implementation and increases the likelihood of successful adoption.

Optoacoustic Microscopy for Investigation of Material Nanostructures-Embracing the Ultrasmall, Ultrafast, and the Invisible

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nurmikko, Arto; Humphrey, Maris

2014-07-10

The goal of this grant was the development of a new type of scanning acoustic microscope for nanometer resolution ultrasound imaging, based on ultrafast optoacoustics (>GHz). In the microscope, subpicosecond laser pulses was used to generate and detect very high frequency ultrasound with nanometer wavelengths. We report here on the outcome of the 3-year DOE/BES grant which involved the design, multifaceted construction, and proof-of-concept demonstration of an instrument that can be used for quantitative imaging of nanoscale material features – including features that may be buried so as to be inaccessible to conventional lightwave or electron microscopies. The research programmore » has produced a prototype scanning optoacoustic microscope which, in combination with advanced computational modeling, is a system-level new technology (two patents issues) which offer novel means for precision metrology of material nanostructures, particularly those that are of contemporary interest to the frontline micro- and optoelectronics device industry. For accomplishing the ambitious technical goals, the research roadmap was designed and implemented in two phases. In Phase I, we constructed a “non-focusing” optoacoustic microscope instrument (“POAM”), with nanometer vertical (z-) resolution, while limited to approximately 10 micrometer scale lateral recolution. The Phase I version of the instrument which was guided by extensive acoustic and optical numerical modeling of the basic underlying acoustic and optical physics, featured nanometer scale close loop positioning between the optoacoustic transducer element and a nanostructured material sample under investigation. In phase II, we implemented and demonstrated a scanning version of the instrument (“SOAM”) where incident acoustic energy is focused, and scanned on lateral (x-y) spatial scale in the 100 nm range as per the goals of the project. In so doing we developed advanced numerical simulations to provide computational models of the focusing of multi-GHz acoustic waves to the nanometer scale and innovated a series fabrication approaches for a new type of broadband high-frequency acoustic focusing microscope objective by applying methods on nanoimprinting and focused-ion beam techniques. In the following, the Phase I and Phase II instrument development is reported as Section II. The first segment of this section describes the POAM instrument and its development, while including much of the underlying ultrafast acoustic physics which is common to all of our work for this grant. Then, the science and engineering of the SOAM instrument is described, including the methods of fabricating new types of acoustic microlenses. The results section is followed by reports on publications (Section III), Participants (Section IV), and statement of full use of the allocated grant funds (Section V).« less

Gas Metal Arc Welding Process Modeling and Prediction of Weld Microstructure in MIL A46100 Armor-Grade Martensitic Steel

NASA Astrophysics Data System (ADS)

Grujicic, M.; Arakere, A.; Ramaswami, S.; Snipes, J. S.; Yavari, R.; Yen, C.-F.; Cheeseman, B. A.; Montgomery, J. S.

2013-06-01

A conventional gas metal arc welding (GMAW) butt-joining process has been modeled using a two-way fully coupled, transient, thermal-mechanical finite-element procedure. To achieve two-way thermal-mechanical coupling, the work of plastic deformation resulting from potentially high thermal stresses is allowed to be dissipated in the form of heat, and the mechanical material model of the workpiece and the weld is made temperature dependent. Heat losses from the deposited filler-metal are accounted for by considering conduction to the adjoining workpieces as well as natural convection and radiation to the surroundings. The newly constructed GMAW process model is then applied, in conjunction with the basic material physical-metallurgy, to a prototypical high-hardness armor martensitic steel (MIL A46100). The main outcome of this procedure is the prediction of the spatial distribution of various crystalline phases within the weld and the heat-affected zone regions, as a function of the GMAW process parameters. The newly developed GMAW process model is validated by comparing its predictions with available open-literature experimental and computational data.

Magnetic State of Quasiordered Fe-Al Alloys Doped with Ga and B: Magnetic Phase Separation and Spin Order

NASA Astrophysics Data System (ADS)

Voronina, E. V.; Ivanova, A. G.; Arzhnikov, A. K.; Chumakov, A. I.; Chistyakova, N. I.; Pyataev, A. V.; Korolev, A. V.

2018-04-01

Results of structural, magnetic, and Mössbauer studies of quasi ordered alloys Fe65Al35 - x M x ( M x = Ga, B; x = 0, 5 at %) are presented. The magnetic state of examined structurally-single-phase alloys at low temperatures is interpreted from the viewpoint of magnetic phase separation. An explanation is proposed for the observed behavior of magnetic characteristics of Fe65Al35 and Fe65Al30Ga5 in the framework of the model of two magnetic phases, a ferromagnetic-type one and a spin density wave. The boron-doped alloy Fe65Al30B5 is shown to demonstrate behavior that is typical of materials with the ferromagnetic type of ordering.

Simulation of springback and microstructural analysis of dual phase steels

NASA Astrophysics Data System (ADS)

Kalyan, T. Sri.; Wei, Xing; Mendiguren, Joseba; Rolfe, Bernard

2013-12-01

With increasing demand for weight reduction and better crashworthiness abilities in car development, advanced high strength Dual Phase (DP) steels have been progressively used when making automotive parts. The higher strength steels exhibit higher springback and lower dimensional accuracy after stamping. This has necessitated the use of simulation of each stamped component prior to production to estimate the part's dimensional accuracy. Understanding the micro-mechanical behaviour of AHSS sheet may provide more accuracy to stamping simulations. This work can be divided basically into two parts: first modelling a standard channel forming process; second modelling the micro-structure of the process. The standard top hat channel forming process, benchmark NUMISHEET'93, is used for investigating springback effect of WISCO Dual Phase steels. The second part of this work includes the finite element analysis of microstructures to understand the behaviour of the multi-phase steel at a more fundamental level. The outcomes of this work will help in the dimensional control of steels during manufacturing stage based on the material's microstructure.

Analysis of phase transitions in spin-crossover compounds by using atom - phonon coupling model

NASA Astrophysics Data System (ADS)

Gîndulescu, A.; Rotaru, A.; Linares, J.; Dimian, M.; Nasser, J.

2011-01-01

The spin - crossover compounds (SCO) have become of great interest recently due to their potential applications in memories, sensors, switches, and display devices. These materials are particularly interesting because upon application of heat, light, pressure or other physical stimulus, they feature a phase transition between a low-spin (LS) diamagnetic ground state and a high-spin (HS) paramagnetic state, accompanied in some cases by color change. The phase transition can be discontinuous (with hysteresis), in two steps or gradual. Our analysis is performed by using the atom - phonon coupling (APC) model which considers that neighboring molecules are connected through a spring characterized by an elastic constant depending on molecules electronic state. By associating a fictitious spin to each molecule that has -1 and +1 eigenvalues corresponding to LS and HS levels respectively, an Ising type model can be developed for the analysis of metastable states and phase transitions in spin-crossover compounds. This contribution is aimed at providing a review of our recent results in this area, as well as novel aspects related to SCO compounds behavior at low temperature. In the framework of the APC model, we will discuss about the existence of metastable and unstable states, phase transitions and hysteresis phenomena, as well as their dependence on sample size.

The static and dynamic behaviors of the topological defects in a nematic liquid crystal reveal its material characteristics

NASA Astrophysics Data System (ADS)

Zhang, Rui; Yanagimachi, Takuya; Kumar, Nitin; Gardel, Margaret; Nealey, Paul; de Pablo, Juan

Topological defects in nematic liquid crystals (LCs) play a key role in phase transitions, domain growth, and morphology evolution. Their ability to absorb impurities offers promise for design of self-assembled, hierarchical materials. Past work has primarily studied defects in thermotropic LCs. In this work, we focus on lyotropic chromonic LCs and biopolymer LCs, and investigate how the static and dynamic properties of topological defects depend on the LC's material characteristics. Specifically, we rely on a Landau-de Gennes free energy model that accounts for variable material constants and back-flow effects, and adopt a hybrid lattice Boltzmann simulation method. We first show that the fine structure of half-charge defects is a function of the ratio of splay and bend constants. This morphological information is in turn used to infer the elasticity of an in vitro, actin-based LC suspension. We then examine the annihilation process of a defect pair of opposite topological charge. We find that the ratio of the two defect velocities is an outcome of the interplay between the LC's elastic moduli, its viscosities, and the organization of the defects. Our calculations predict a strong post-annihilation transverse flow that is further confirmed by our experiments with non-equilibrium LCs. An analysis of the asymptotic behavior of the elastic moduli allows us to elucidate the material at phase transitions. Our modelling provides a general, unified framework within which a wide class of LC materials can be understood.

Perfect Circular Dichroism in the Haldane Model

NASA Astrophysics Data System (ADS)

Ghalamkari, Kazu; Tatsumi, Yuki; Saito, Riichiro

2018-06-01

We theoretically show that perfect circular dichroism (CD) occurs in the Haldane model in which the two-dimensional (2D) material absorbs only either left-handed or right-handed circularly polarized light. Perfect CD occurs in the phase diagram of the Haldane model when the zero-field quantum Hall conductivity has a nonzero value. The coincidence of the occurrence of perfect CD and zero-field quantum Hall effect is attributed to the fact that the effect of broken time-reversal symmetry is larger than the effect of broken inversion symmetry. On the other hand, valley polarization and perfect CD occur exclusively in the phase diagram. Further, for the four regions of the phase diagram, pseudospin polarization occurs at the K and K' points in the hexagonal Brillouin zone with either the same sign or opposite sign for the K and K' points and for the valence and conduction bands. This theoretical prediction may have an impact on search for a new optical device that selects circularly polarized light controlled by the electric field.

Disorder induced spin coherence in polyfluorene thin film semiconductors

NASA Astrophysics Data System (ADS)

Miller, Richard G.; van Schooten, Kipp; Malissa, Hans; Waters, David P.; Lupton, John M.; Boehme, Christoph

2014-03-01

Charge carrier spins in polymeric organic semiconductors significantly influence magneto-optoelectronic properties of these materials. In particular, spin relaxation times influence magnetoresistance and electroluminescence. We have studied the role of structural and electronic disorder in polaron spin-relaxation times. As a model polymer, we used polyfluorene, which can exist in two distinct morphologies: an amorphous (glassy) and an ordered (beta) phase. The phases can be controlled in thin films by preparation parameters and verified by photoluminescence spectroscopy. We conducted pulsed electrically detected magnetic resonance (pEDMR) measurements to determine spin-dephasing times by transient current measurements under bipolar charge carrier injection conditions and a forward bias. The measurements showed that, contrary to intuition, spin-dephasing times increase with material disorder. We attribute this behavior to a reduction in hyperfine field strength for carriers in the glassy phase due to increased structural disorder in the hydrogenated side chains, leading to longer spin coherence times. We acknowledge support by the Department of Energy, Office of Basic Energy Sciences under Award #DE-SC0000909.

Surface confined ionic liquid as a stationary phase for HPLC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Qian; Baker, Gary A; Baker, Sheila N

Trimethoxysilane ionosilane derivatives of room temperature ionic liquids based on alkylimidazolium bromides were synthesized for attachment to silica support material. The derivatives 1-methyl-3-(trimethoxysilylpropyl)imidazolium bromide and 1-butyl-3-(trimethoxysilylpropyl)imidazolium bromide were used to modify the surface of 3 {micro}m diameter silica particles to act as the stationary phase for HPLC. The modified particles were characterized by thermogravimetric analysis (TGA) and {sup 13}C and {sup 29}Si NMR spectroscopies. The surface modification procedure rendered particles with a surface coverage of 0.84 {micro}mol m{sup -2} for the alkylimidazolium bromide. The ionic liquid moiety was predominantly attached to the silica surface through two siloxane bonds of themore » ionosilane derivative (63%). Columns packed with the modified silica material were tested under HPLC conditions. Preliminary evaluation of the stationary phase for HPLC was performed using aromatic carboxylic acids as model compounds. The separation mechanism appears to involve multiple interactions including ion exchange, hydrophobic interaction, and other electrostatic interactions.« less

Reaction modeling of drainage quality in the Duluth Complex, northern Minnesota, USA

USGS Publications Warehouse

Seal, Robert; Lapakko, Kim; Piatak, Nadine; Woodruff, Laurel G.

2015-01-01

Reaction modeling can be a valuable tool in predicting the long-term behavior of waste material if representative rate constants can be derived from long-term leaching tests or other approaches. Reaction modeling using the REACT program of the Geochemist’s Workbench was conducted to evaluate long-term drainage quality affected by disseminated Cu-Ni-(Co-)-PGM sulfide mineralization in the basal zone of the Duluth Complex where significant resources have been identified. Disseminated sulfide minerals, mostly pyrrhotite and Cu-Fe sulfides, are hosted by clinopyroxene-bearing troctolites. Carbonate minerals are scarce to non-existent. Long-term simulations of up to 20 years of weathering of tailings used two different sets of rate constants: one based on published laboratory single-mineral dissolution experiments, and one based on leaching experiments using bulk material from the Duluth Complex conducted by the Minnesota Department of Natural Resources (MNDNR). The simulations included only plagioclase, olivine, clinopyroxene, pyrrhotite, and water as starting phases. Dissolved oxygen concentrations were assumed to be in equilibrium with atmospheric oxygen. The simulations based on the published single-mineral rate constants predicted that pyrrhotite would be effectively exhausted in less than two years and pH would rise accordingly. In contrast, only 20 percent of the pyrrhotite was depleted after two years using the MNDNR rate constants. Predicted pyrrhotite depletion by the simulation based on the MNDNR rate constant matched well with published results of laboratory tests on tailings. Modeling long-term weathering of mine wastes also can provide important insights into secondary reactions that may influence the permeability of tailings and thereby affect weathering behavior. Both models predicted the precipitation of a variety of secondary phases including goethite, gibbsite, and clay (nontronite).

Second order tensor finite element

NASA Technical Reports Server (NTRS)

Oden, J. Tinsley; Fly, J.; Berry, C.; Tworzydlo, W.; Vadaketh, S.; Bass, J.

1990-01-01

The results of a research and software development effort are presented for the finite element modeling of the static and dynamic behavior of anisotropic materials, with emphasis on single crystal alloys. Various versions of two dimensional and three dimensional hybrid finite elements were implemented and compared with displacement-based elements. Both static and dynamic cases are considered. The hybrid elements developed in the project were incorporated into the SPAR finite element code. In an extension of the first phase of the project, optimization of experimental tests for anisotropic materials was addressed. In particular, the problem of calculating material properties from tensile tests and of calculating stresses from strain measurements were considered. For both cases, numerical procedures and software for the optimization of strain gauge and material axes orientation were developed.

The effects of Nitinol phases on corrosion and fatigue behavior

NASA Astrophysics Data System (ADS)

Denton, Melissa

The purpose of these studies was to provide a detailed understanding of Nitinol phases and their effects on corrosion and fatigue life. The two primary phases, austenite and martensite, were carefully evaluated with respect to material geometry, corrosion behavior, wear, and fatigue life. Material characterization was performed using several techniques that include metallography, scanning electron microscopy (SEM), transmission electron microscopy (TEM), atomic force microscopy (AFM), x-ray photoelectron spectrum (XPS), and Auger electron spectroscopy (AES). Uniaxial tensile tests were conducted to determine the mechanical properties such as elongation, ultimate tensile strength, modulus, transformation strain, and plateau stress. In addition, accelerated wear testing and four point bend fatigue testing were completed to study the fatigue life and durability of the material. The corrosion of Nitinol was found to be dependent on various surface conditions. Electrochemical corrosion behavior of each phase was investigated using cyclic potentiodyamic polarization testing. The corrosion response of electropolished Nitinol was found to be acceptable, even after durability testing. Stress-induced martensite had a lower breakdown potential due to a rougher surface morphology, while thermally induced martensite and austenite performed similarly well. The surface conditioning also had a significant effect on Nitinol mechanical properties. Electropolishing provided a smooth mirror finish that reduced localized texture and enhanced the ductility of the material. Quasi-static mechanical properties can be good indicators of fatigue life, but further fatigue testing revealed that phase transformations had an important role as well. The governing mechanisms for the fatigue life of Nitinol were determined to be both martesitic phase transformations and surface defects. A new ultimate dislocation strain model was proposed based on specific accelerated step-strain testing.

Numerical Investigation of Shock Wave Propagation in Bone-Like Tissue

NASA Astrophysics Data System (ADS)

Nelms, Matt; Rajendran, Arunachalam

In this investigation, the effects of shock wave propagation in bone-like biomineralized tissue was investigated. The Alligator gar (Atractosteus spatula) exoskeleton is comprised of many disparate scales that provide a biological analog for potential design of flexible protective material systems. The penetration resistant fish scale was modeled by simulating a plate impact test configuration using ABAQUS®finite element (FE) software. The gar scale is identified as a two-phase, (1) hydroxyapatite mineral and (2) collagen protein, biological composite with two distinct layers where a stiff, ceramic-like ganoine overlays a soft, highly ductile bone. The geometry and variation of elastic modulus were determined from high-resolution scanning electron microscopy and dynamic nanoindentation experimentation to develop an idealized computational model for RVE-based FE simulations. The numerical analysis shows the effects of different functional material property variations on the stress histories and energy dissipation generated by wave propagation. Given the constitutive behaviors of the two layers are distinctly different, a brittle tensile damage model was employed to describe the ganoine and Drucker-Prager plasticity was used for the nonlinear response of the bone.

Evaluation of Different Techniques of Active Thermography for Quantification of Artificial Defects in Fiber-Reinforced Composites Using Thermal and Phase Contrast Data Analysis

NASA Astrophysics Data System (ADS)

Maierhofer, Christiane; Röllig, Mathias; Gower, Michael; Lodeiro, Maria; Baker, Graham; Monte, Christian; Adibekyan, Albert; Gutschwager, Berndt; Knazowicka, Lenka; Blahut, Ales

2018-05-01

For assuring the safety and reliability of components and constructions in energy applications made of fiber-reinforced polymers (e.g., blades of wind turbines and tidal power plants, engine chassis, flexible oil and gas pipelines) innovative non-destructive testing methods are required. Within the European project VITCEA complementary methods (shearography, microwave, ultrasonics and thermography) have been further developed and validated. Together with partners from the industry, test specimens have been constructed and selected on-site containing different artificial and natural defect artefacts. As base materials, carbon and glass fibers in different orientations and layering embedded in different matrix materials (epoxy, polyamide) have been considered. In this contribution, the validation of flash and lock-in thermography to these testing problems is presented. Data analysis is based on thermal contrasts and phase evaluation techniques. Experimental data are compared to analytical and numerical models. Among others, the influence of two different types of artificial defects (flat bottom holes and delaminations) with varying diameters and depths and of two different materials (CFRP and GFRP) with unidirectional and quasi-isotropic fiber alignment is discussed.

Geochemical and mineralogical interpretation of the Viking inorganic chemical results. [for Martian surface materials

NASA Technical Reports Server (NTRS)

Toulmin, P., III; Rose, H. J., Jr.; Christian, R. P.; Baird, A. K.; Evans, P. H.; Clark, B. C.; Keil, K.; Kelliher, W. C.

1977-01-01

The current status of geochemical, mineralogical, petrological interpretation of refined Viking Lander data is reviewed, and inferences that can be drawn from data on the composition of Martian surface materials are presented. The materials are dominantly fine silicate particles admixed with, or including, iron oxide particles. Both major element and trace element abundances in all samples are indicative of mafic source rocks (rather than more highly differentiated salic materials). The surface fines are nearly identical in composition at the two widely separated Lander sites, except for some lithologic diversity at the 100-m scale. This implies that some agency (presumably aeolian processes) has thoroughly homogenized them on a planetary scale. The most plausible model for the mineralogical constitution of the fine-grained surface materials at the two Lander sites is a fine-grained mixture dominated by iron-rich smectites, or their degradation products, with ferric oxides, probably including maghemite and carbonates (such as calcite), but not such less stable phases as magnesite or siderite.

Fabrication and thermal properties of tetradecanol/graphene aerogel form-stable composite phase change materials.

PubMed

Mu, Boyuan; Li, Min

2018-06-11

In this study, tetradecanol/graphene aerogel form-stable composite phase change materials were prepared by physical absorption. Two kinds of graphene aerogels were prepared using vitamin C and ethylenediamine to enhance the thermal conductivity of tetradecanol and prevent its leakage during phase transition. The form-stable composite phase change material exhibited excellent thermal energy storage capacity. The latent heat of the tetradecanol/graphene aerogel composite phase change materials with 5 wt.% graphene aerogel was similar to the theoretical latent heat of pure tetradecanol. The thermal conductivity of the tetradecanol/graphene aerogel composite phase change material improved gradually as the graphene aerogel content increased. The prepared tetradecanol/graphene aerogel composite phase change materials exhibited good thermal reliability and thermal stability, and no chemical reaction occurred between tetradecanol and the graphene aerogel. In addition, the latent heat and thermal conductivity of the tetradecanol/ethylenediamine-graphene aerogel composites were higher than those of tetradecanol/vitamin C-graphene aerogel composites, and the flexible shape of the ethylenediamine-graphene aerogel is suitable for application of the tetradecanol/ethylenediamine-graphene aerogel composite.

The effect of catastrophic collisional fragmentation and diffuse medium accretion on a computational interstellar dust system

NASA Technical Reports Server (NTRS)

Liffman, Kurt

1990-01-01

The effects of catastrophic collisional fragmentation and diffuse medium accretion on a the interstellar dust system are computed using a Monte Carlo computer model. The Monte Carlo code has as its basis an analytic solution of the bulk chemical evolution of a two-phase interstellar medium, described by Liffman and Clayton (1989). The model is subjected to numerous different interstellar processes as it transfers from one interstellar phase to another. Collisional fragmentation was found to be the dominant physical process that shapes the size spectrum of interstellar dust. It was found that, in the diffuse cloud phase, 90 percent of the refractory material is locked up in the dust grains, primarily due to accretion in the molecular medium. This result is consistent with the observed depletions of silicon. Depletions were found to be affected only slightly by diffuse cloud accretion.

Efficient Workflows for Curation of Heterogeneous Data Supporting Modeling of U-Nb Alloy Aging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ward, Logan Timothy; Hackenberg, Robert Errol

These are slides from a presentation summarizing a graduate research associate's summer project. The following topics are covered in these slides: data challenges in materials, aging in U-Nb Alloys, Building an Aging Model, Different Phase Trans. in U-Nb, the Challenge, Storing Materials Data, Example Data Source, Organizing Data: What is a Schema?, What does a "XML Schema" look like?, Our Data Schema: Nice and Simple, Storing Data: Materials Data Curation System (MDCS), Problem with MDCS: Slow Data Entry, Getting Literature into MDCS, Staging Data in Excel Document, Final Result: MDCS Records, Analyzing Image Data, Process for Making TTT Diagram, Bottleneckmore » Number 1: Image Analysis, Fitting a TTP Boundary, Fitting a TTP Curve: Comparable Results, How Does it Compare to Our Data?, Image Analysis Workflow, Curating Hardness Records, Hardness Data: Two Key Decisions, Before Peak Age? - Automation, Interactive Viz, Which Transformation?, Microstructure-Informed Model, Tracking the Entire Process, General Problem with Property Models, Pinyon: Toolkit for Managing Model Creation, Tracking Individual Decisions, Jupyter: Docs and Code in One File, Hardness Analysis Workflow, Workflow for Aging Models, and conclusions.« less

Modeling of the Effect of Path Planning on Thermokinetic Evolutions in Laser Powder Deposition Process

NASA Astrophysics Data System (ADS)

Foroozmehr, Ehsan; Kovacevic, Radovan

2011-07-01

A thermokinetic model coupling finite-element heat transfer with transformation kinetics is developed to determine the effect of deposition patterns on the phase-transformation kinetics of laser powder deposition (LPD) process of a hot-work tool steel. The finite-element model is used to define the temperature history of the process used in an empirical-based kinetic model to analyze the tempering effect of the heating and cooling cycles of the deposition process. An area is defined to be covered by AISI H13 on a substrate of AISI 1018 with three different deposition patterns: one section, two section, and three section. The two-section pattern divides the area of the one-section pattern into two sections, and the three-section pattern divides that area into three sections. The results show that dividing the area under deposition into smaller areas can influence the phase transformation kinetics of the process and, consequently, change the final hardness of the deposited material. The two-section pattern shows a higher average hardness than the one-section pattern, and the three-section pattern shows a fully hardened surface without significant tempered zones of low hardness. To verify the results, a microhardness test and scanning electron microscope were used.

Comparison of the PHISICS/RELAP5-3D Ring and Block Model Results for Phase I of the OECD MHTGR-350 Benchmark

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerhard Strydom

2014-04-01

The INL PHISICS code system consists of three modules providing improved core simulation capability: INSTANT (performing 3D nodal transport core calculations), MRTAU (depletion and decay heat generation) and a perturbation/mixer module. Coupling of the PHISICS code suite to the thermal hydraulics system code RELAP5-3D has recently been finalized, and as part of the code verification and validation program the exercises defined for Phase I of the OECD/NEA MHTGR 350 MW Benchmark were completed. This paper provides an overview of the MHTGR Benchmark, and presents selected results of the three steady state exercises 1-3 defined for Phase I. For Exercise 1,more » a stand-alone steady-state neutronics solution for an End of Equilibrium Cycle Modular High Temperature Reactor (MHTGR) was calculated with INSTANT, using the provided geometry, material descriptions, and detailed cross-section libraries. Exercise 2 required the modeling of a stand-alone thermal fluids solution. The RELAP5-3D results of four sub-cases are discussed, consisting of various combinations of coolant bypass flows and material thermophysical properties. Exercise 3 combined the first two exercises in a coupled neutronics and thermal fluids solution, and the coupled code suite PHISICS/RELAP5-3D was used to calculate the results of two sub-cases. The main focus of the paper is a comparison of the traditional RELAP5-3D “ring” model approach vs. a much more detailed model that include kinetics feedback on individual block level and thermal feedbacks on a triangular sub-mesh. The higher fidelity of the block model is illustrated with comparison results on the temperature, power density and flux distributions, and the typical under-predictions produced by the ring model approach are highlighted.« less

The influence of voxel size on atom probe tomography data.

PubMed

Torres, K L; Daniil, M; Willard, M A; Thompson, G B

2011-05-01

A methodology for determining the optimal voxel size for phase thresholding in nanostructured materials was developed using an atom simulator and a model system of a fixed two-phase composition and volume fraction. The voxel size range was banded by the atom count within each voxel. Some voxel edge lengths were found to be too large, resulting in an averaging of compositional fluctuations; others were too small with concomitant decreases in the signal-to-noise ratio for phase identification. The simulated methodology was then applied to the more complex experimentally determined data set collected from a (Co(0.95)Fe(0.05))(88)Zr(6)Hf(1)B(4)Cu(1) two-phase nanocomposite alloy to validate the approach. In this alloy, Zr and Hf segregated to an intergranular amorphous phase while Fe preferentially segregated to a crystalline phase during the isothermal annealing step that promoted primary crystallization. The atom probe data analysis of the volume fraction was compared to transmission electron microscopy (TEM) dark-field imaging analysis and a lever rule analysis of the volume fraction within the amorphous and crystalline phases of the ribbon. Copyright © 2011 Elsevier B.V. All rights reserved.

Reversible monolayer-to-crystalline phase transition in amphiphilic silsesquioxane at the air-water interface

DOE PAGES

Banerjee, R.; Sanyal, M. K.; Bera, M. K.; ...

2015-02-17

We report on the counter intuitive reversible crystallisation of two-dimensional monolayer of Trisilanolisobutyl Polyhedral Oligomeric SilSesquioxane (TBPOSS) on water surface using synchrotron x-ray scattering measurements. Amphiphilic TBPOSS form rugged monolayers and Grazing Incidence X-ray Scattering (GIXS) measurements reveal that the in-plane inter-particle correlation peaks, characteristic of two-dimensional system, observed before transition is replaced by intense localized spots after transition. The measured x-ray scattering data of the non-equilibrium crystalline phase on the air-water interface could be explained with a model that assumes periodic stacking of the TBPOSS dimers. These crystalline stacking relaxes upon decompression and the TBPOSS layer retains its initialmore » monolayer state. The existence of these crystals in compressed phase is confirmed by atomic force microscopy measurements by lifting the materials on a solid substrate.« less

Overview of the present progress and activities on the CFETR

NASA Astrophysics Data System (ADS)

Wan, Yuanxi; Li, Jiangang; Liu, Yong; Wang, Xiaolin; Chan, Vincent; Chen, Changan; Duan, Xuru; Fu, Peng; Gao, Xiang; Feng, Kaiming; Liu, Songlin; Song, Yuntao; Weng, Peide; Wan, Baonian; Wan, Farong; Wang, Heyi; Wu, Songtao; Ye, Minyou; Yang, Qingwei; Zheng, Guoyao; Zhuang, Ge; Li, Qiang; CFETR Team

2017-10-01

The China Fusion Engineering Test Reactor (CFETR) is the next device in the roadmap for the realization of fusion energy in China, which aims to bridge the gaps between the fusion experimental reactor ITER and the demonstration reactor (DEMO). CFETR will be operated in two phases. Steady-state operation and self-sufficiency will be the two key issues for Phase I with a modest fusion power of up to 200 MW. Phase II aims for DEMO validation with a fusion power over 1 GW. Advanced H-mode physics, high magnetic fields up to 7 T, high frequency electron cyclotron resonance heating and lower hybrid current drive together with off-axis negative-ion neutral beam injection will be developed for achieving steady-state advanced operation. The recent detailed design, research and development (R&D) activities including integrated modeling of operation scenarios, high field magnet, material, tritium plant, remote handling and future plans are introduced in this paper.

Electrically conducting ternary amorphous fully oxidized materials and their application

NASA Technical Reports Server (NTRS)

Giauque, Pierre (Inventor); Nicolet, Marc (Inventor); Gasser, Stefan M. (Inventor); Kolawa, Elzbieta A. (Inventor); Cherry, Hillary (Inventor)

2004-01-01

Electrically active devices are formed using a special conducting material of the form Tm--Ox mixed with SiO2 where the materials are immiscible. The immiscible materials are forced together by using high energy process to form an amorphous phase of the two materials. The amorphous combination of the two materials is electrically conducting but forms an effective barrier.

Modeling Macrosegregation in Directionally Solidified Aluminum Alloys under Gravitational and Microgravitational Conditions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lauer, Mark A.; Poirier, David R.; Erdmann, Robert G.

2014-09-01

This report covers the modeling of seven directionally solidified samples, five under normal gravitational conditions and two in microgravity. A model is presented to predict macrosegregation during the melting phases of samples solidified under microgravitational conditions. The results of this model are compared against two samples processed in microgravity and good agreement is found. A second model is presented that captures thermosolutal convection during directional solidification. Results for this model are compared across several experiments and quantitative comparisons are made between the model and the experimentally obtained radial macrosegregation profiles with good agreement being found. Changes in cross section weremore » present in some samples and micrographs of these are qualitatively compared with the results of the simulations. It is found that macrosegregation patterns can be affected by changing the mold material.« less

Visual simulation of fatigue crack growth

NASA Astrophysics Data System (ADS)

Wang, Shuanzhu; Margolin, Harold; Lin, Fengbao

1998-07-01

An attempt has been made to visually simulate fatigue crack propagation from a precrack. An integrated program was developed for this purpose. The crack-tip shape was determined at four load positions in the first load cycle. The final shape was a blunt front with an “ear” profile at the precrack tip. A more general model, schematically illustrating the mechanism of fatigue crack growth and striation formation in a ductile material, was proposed based on this simulation. According to the present model, fatigue crack growth is an intermittent process; cyclic plastic shear strain is the driving force applied to both state I and II crack growth. No fracture mode transition occurs between the two stages in the present study. The crack growth direction alternates, moving up and down successively, producing fatigue striations. A brief examination has been made of the crack growth path in a ductile two-phase material.

Unraveling the Complex Delithiation Mechanisms of Olivine-Type Cathode Materials, LiFe x Co 1–x PO 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strobridge, Fiona C.; Liu, Hao; Leskes, Michal

2016-06-14

The delithiation mechanisms occurring within the olivine-type class of cathode materials for Li-ion batteries have received considerable attention owing to the good capacity retention at high rates for LiFePO4. A comprehensive mechanistic study of the (de)lithiation reactions that occur when the substituted olivine-type cathode materials LiFexCo1-xPO4 (x = 0, 0.05, 0.125, 0.25, 0.5, 0.75, 0.875, 0.95 and 1) are electrochemically cycled is reported here, using in situ X-ray diffraction (XRD) data. On the first charge, two intermediate phases are observed and identified: Li1-x(Fe3+)x(Co2+)1- xPO4 for 0 < x < 1 (i.e. after oxidation of Fe2+ => Fe3+) and Li2/3FexCo1-xPO4 formore » 0 ≤ x ≤ 0.5 (i.e. the Co-majority materials). For the Fe-rich materials, we study how nonequilibrium, single-phase mechanisms that occur discretely in single particles, as observed for LiFePO4 at high rates, is affected by Co substitution. In the Co-majority materials, a two-phase mechanism with a coherent interface is observed, as was seen in LiCoPO4, and we discuss how it is manifested in the XRD patterns. We then compare the nonequilibrium, single-phase mechanism with the bulk single-phase and the coherent interface two-phase mechanisms. Despite the apparent differences between these mechanisms, we discuss how they are related and interconverted as a function of Fe/Co substitution and the potential implications for the electrochemistry of this system.« less

Local bonding structure of tellurium and antimony in the phase change chalcogenides germanium-antimony-tellurium: A nuclear magnetic resonance study

NASA Astrophysics Data System (ADS)

Bobela, David C.

Recent technological applications of some chalcogenide materials, compounds containing a group VI atom, have prompted studies of the local atomic structure of the amorphous phase. In the case of Ge2Sb2Te 5, metastability in the local bonding structure is responsible for its usefulness as a phase-change memory material. There is no consensus on the exact phase-change mechanism, which is partly due to the inadequacy of standard scattering techniques to probe the structure of the amorphous phase. Nuclear magnetic resonance methods, on the other hand, are well suited to study local structural order even in the absence of a periodic lattice. In this technique, structural information is encoded as an oscillating voltage caused by the nuclear spin. For the tellurium isotope, 125Te (spin = 1/2 in the ground state), the dominant interaction comes from the core and valence electrons that carry angular momentum. This interaction is helpful in identifying Te sites of different local coordination since the number of neighboring atoms should markedly change the local electronic structure. The antimony isotope 125Sb has a spin = 5/2 in the ground state and possesses an asymmetric nuclear charge. This quadrupole moment will interact with an electric field gradient at the nuclear site, which is provided by an asymmetric electron cloud surrounding the nucleus. The frequency-space spectra will reflect the strength of the interaction as well as the symmetry of the local electronic environment. This work investigates the nuclear magnetic resonance spectrum of 125Te and 125Sb in the crystalline and amorphous forms of several GexSbyTe 1-x-y compounds where 0 < (x, y) < 1. Results from the crystalline phase 125Te data show a trend in the spectral position that can be related to the tellurium bonded to three and six neighbors. In the amorphous phase, the same trend is observed, and the nuclear magnetic resonance fingerprint of two-fold and three-fold coordinated tellurium is obtained. It is concluded, based upon this comparison that the Te atoms see a dramatically different bonding environment depending on which phase the lattice has. The 125Sb data for the crystalline phase indicate electric field gradients that are consistent with similarly bonded quadrupolar nuclei, such as Sb atoms in crystalline Sb or five-fold coordinated Sb in crystalline MnSb. The NMR data exemplify the consequences of combinatorial disorder on the spectra via the absence of certain line-shape features. In the amorphous phase, the electric field gradients are approximately seven times larger, and the fingerprints of both highly-symmetric and asymmetric antimony sites emerge. Details of field gradient, i.e. the magnitude and symmetry, are remarkably similar to those found in Sb containing compounds where the Sb sites are three-fold pyramidal, such as in crystalline Sb2X3 where X = O, S, or Se. The observations from the NMR data provide a critical litmus test for recent structural models of the amorphous phase. In particular, the amorphous phase data provides clear evidence that the Te atoms are two-fold and three-fold coordinated while the Sb atoms are most likely bonded in three-fold pyramidal configurations. These observations imply a structural model of the amorphous phase that agrees best with a models based upon the "8 minus n", or "8-n" rule for chemical bonding in amorphous semiconductors. Thus, the lattice of these compounds is arranged such that the constituent elements have enough bonds, on average, to satisfy their valence requirement. The implications of the NMR data on theoretical modeling data are immediate. Theoretical models of these systems must possess some aspect of the "8-n" mentality. With this idea as a foundation for physically realistic representations of the amorphous phase, the origin of the phase-change mechanism may be unraveled, which will ultimately speed the process of compositional optimization of phase-change materials.

Nonlinear friction dynamics on polymer surface under accelerated movement

NASA Astrophysics Data System (ADS)

Aita, Yuuki; Asanuma, Natsumi; Takahashi, Akira; Mayama, Hiroyuki; Nonomura, Yoshimune

2017-04-01

Nonlinear phenomena on the soft material surface are one of the most exciting topics of chemical physics. However, only a few reports exist on the friction phenomena under accelerated movement, because friction between two solid surfaces is considered a linear phenomenon in many cases. We aim to investigate how nonlinear accelerated motion affects friction on solid surfaces. In the present study, we evaluate the frictional forces between two polytetrafluoroethylene (PTFE) resins using an advanced friction evaluation system. On PTFE surfaces, the normalized delay time δ, which is the time lag in the response of the friction force to the accelerated movement, is observed in the pre-sliding friction process. Under high-velocity conditions, kinetic friction increases with velocity. Based on these experimental results, we propose a two-phase nonlinear model including a pre-sliding process (from the beginning of sliding of a contact probe to the establishment of static friction) and a kinetic friction process. The present model consists of several factors including velocity, acceleration, stiffness, viscosity, and vertical force. The findings reflecting the viscoelastic properties of soft material is useful for various fields such as in the fabrication of clothes, cosmetics, automotive materials, and virtual reality systems as well as for understanding friction phenomena on soft material surfaces.

Ordered states in the Kitaev-Heisenberg model: From 1D chains to 2D honeycomb.

PubMed

Agrapidis, Cliò Efthimia; van den Brink, Jeroen; Nishimoto, Satoshi

2018-01-29

We study the ground state of the 1D Kitaev-Heisenberg (KH) model using the density-matrix renormalization group and Lanczos exact diagonalization methods. We obtain a rich ground-state phase diagram as a function of the ratio between Heisenberg (J = cosϕ) and Kitaev (K = sinϕ) interactions. Depending on the ratio, the system exhibits four long-range ordered states: ferromagnetic-z, ferromagnetic-xy, staggered-xy, Néel-z, and two liquid states: Tomonaga-Luttinger liquid and spiral-xy. The two Kitaev points [Formula: see text] and [Formula: see text] are singular. The ϕ-dependent phase diagram is similar to that for the 2D honeycomb-lattice KH model. Remarkably, all the ordered states of the honeycomb-lattice KH model can be interpreted in terms of the coupled KH chains. We also discuss the magnetic structure of the K-intercalated RuCl 3 , a potential Kitaev material, in the framework of the 1D KH model. Furthermore, we demonstrate that the low-lying excitations of the 1D KH Hamiltonian can be explained within the combination of the known six-vertex model and spin-wave theory.

Overview of the DARPA/AFRL/NASA Smart Wing Phase II program

NASA Astrophysics Data System (ADS)

Kudva, Jayanth N.; Sanders, Brian P.; Pinkerton-Florance, Jennifer L.; Garcia, Ephrahim

2001-06-01

The DARPA/AFRL/NASA Smart Wing program, conducted by a team led by Northrop Grumman Corporation (NGC) under the DARPA Smart Materials and Structures initiative, addresses the development of smart technologies and demonstration of relevant concepts to improve the aerodynamic performance of military aircraft. This paper presents an overview of the smart wing program. The program is divided into two phases. Under Phase 1, (1995 - 1999) the NGC team developed adaptive wing structures with integrated actuation mechanisms to replace standard hinged control surfaces and provide variable, optimal aerodynamic shapes for a variety of flight regimes. Two half-span 16% scale wind tunnel models, representative of an advanced military aircraft wing, one with conventional control surfaces and the other with shape memory alloy (SMA) actuated smart control surfaces, were fabricated and tested in the NASA Langley Research Center (LaRC) Transonic Dynamics Tunnel (TDT) wind tunnel during two series of tests, conducted in May 1996 and June 1998, respectively. Details of the Phase 1 effort are documented in several papers. The on-going Phase 2 effort discussed here was started in January 1997 and includes several significant improvements over Phase 1: 1) a much larger, full-span model; 2) both leading edge (LE) and trailing edge (TE) smart control surfaces; 3) high-band width actuation systems; and 4) wind tunnel tests at transonic Mach numbers and high dynamic pressures (up to 300 psf.) representative of operational flight regimes. Phase 2 includes two wind tunnel tests, both at the NASA LaRC TDT - the first one was completed in March 2000 and the second (and final) test is scheduled for April 2001. The first test-demonstrated roll-effectiveness over a wide range of Mach numbers achieved using a combination of hingeless, smoothly contoured, SMA actuated, LE and TE control surfaces. The second test addresses the development and demonstration of high bandwidth actuation. An overview of the Phase 2 effort is presented here; detailed discussions of the wind tunnel testing, model design and fabrication, and actuation system development are given in companion papers.

Micromechanical modelling of polyethylene

NASA Astrophysics Data System (ADS)

Alvarado Contreras, Jose Andres

2008-10-01

The increasing use of polyethylene in diverse applications motivates the need for understanding how its molecular properties relate to the overall behaviour of the material. Although microstructure and mechanical properties of polymers have been the subject of several studies, the irreversible microstructural rearrangements occurring at large deformations are not completely understood. The purpose of this thesis is to describe how the concepts of Continuum Damage Mechanics can be applied to modelling of polyethylene materials under different loading conditions. The first part of the thesis consists of the theoretical formulation and numerical implementation of a three-dimensional micromechanical model for crystalline polyethylene. Based on the theory of shear slip on crystallographic planes, the proposed model is expressed in the framework of viscoplasticity coupled with degradation at large deformations. Earlier models aid in the interpretation of the mechanical behaviour of crystalline polyethylene under different loading conditions; however, they cannot predict the microstructural damage caused by deformation. The model, originally due to Parks and Ahzi (199o), was further developed in the light of the concept of Continuum Damage Mechanics to consider the original microstructure, the particular irreversible rearrangements, and the deformation mechanisms. Damage mechanics has been a matter of intensive research by many authors, yet it has not been introduced to the micromodelling of semicrystalline polymeric materials such as polyethylene. Regarding the material representation, the microstructure is simplified as an aggregate of randomly oriented and perfectly bonded crystals. To simulate large deformations, the new constitutive model attempts to take into account existence of intracrystalline microcracks. The second part of the work presents the theoretical formulation and numerical implementation of a three-dimensional constitutive model for the mechanical behaviour of semicrystalline polyethylene. The model proposed herein attempts to describe the deformation and degradation process in semicrystalline polyethylene following the approach of damage mechanics. Structural degradation, an important phenomenon at large deformations, has not received sufficient attention in the literature. The modifications to the constitutive equations consist essentially of introducing the concept of Continuum Damage Mechanics to describe the rupture of the intermolecular (van der Waals) bonds that hold crystals as coherent structures. In order to model the mechanical behaviour, the material morphology is simplified as a collection of inclusions comprising the crystalline and amorphous phases with their characteristic average volume fractions. In the spatial arrangement, each inclusion consists of crystalline material lying in a thin lamella attached to an amorphous layer. To consider microstructural damage, two different approaches are analyzed. The first approach assumes damage occurs only in the crystalline phase, i.e., degradation of the amorphous phase is ignored. The second approach considers the effect of damage on the mechanical behaviour of both the amorphous and crystalline phases. To illustrate the proposed constitutive formulations, the models were used to predict the responses of crystalline and semicrystalline polyethylene under uniaxial tension and simple shear. The numerical simulations were compared with experimental data previously obtained by Bartczak et al. (1994), G'Sell and Jonas (1981), G'Sell et al. (1983), Hillmansen et al. (2000), and Li et al. (2001). Our model's predictions show a consistently good agreement with the experimental results and a significant improvement with respect to the ones obtained by Parks and Ahzi (1990), Schoenfeld et al. (1995), Yang and Chen (2001), Lee et al. (i993b), Lee et al. (1993a), and Nikolov et al. (2006). The newly proposed formulations demonstrate that these types of constitutive models based on Continuum Damage Mechanics are appropriate for predicting large deformations and failure in polyethylene materials.

Generalized Stoner criterion and versatile spin ordering in two-dimensional spin-orbit coupled electron systems

NASA Astrophysics Data System (ADS)

Liu, Weizhe Edward; Chesi, Stefano; Webb, David; Zülicke, U.; Winkler, R.; Joynt, Robert; Culcer, Dimitrie

2017-12-01

Spin-orbit coupling is a single-particle phenomenon known to generate topological order, and electron-electron interactions cause ordered many-body phases to exist. The rich interplay of these two mechanisms is present in a broad range of materials and has been the subject of considerable ongoing research and controversy. Here we demonstrate that interacting two-dimensional electron systems with strong spin-orbit coupling exhibit a variety of time reversal symmetry breaking phases with unconventional spin alignment. We first prove that a Stoner-type criterion can be formulated for the spin polarization response to an electric field, which predicts that the spin polarization susceptibility diverges at a certain value of the electron-electron interaction strength. The divergence indicates the possibility of unconventional ferromagnetic phases even in the absence of any applied electric or magnetic field. This leads us, in the second part of this work, to study interacting Rashba spin-orbit coupled semiconductors in equilibrium in the Hartree-Fock approximation as a generic minimal model. Using classical Monte Carlo simulations, we construct the complete phase diagram of the system as a function of density and spin-orbit coupling strength. It includes both an out-of-plane spin-polarized phase and in-plane spin-polarized phases with shifted Fermi surfaces and rich spin textures, reminiscent of the Pomeranchuk instability, as well as two different Fermi-liquid phases having one and two Fermi surfaces, respectively, which are separated by a Lifshitz transition. We discuss possibilities for experimental observation and useful application of these novel phases, especially in the context of electric-field-controlled macroscopic spin polarizations.

Study of LPE methods for growth of InGaAsP/InP CW lasers

NASA Technical Reports Server (NTRS)

Ladany, I.; Hawrylo, F. Z.; Smith, R. T.; Levin, E. R.

1980-01-01

Two methods for liquid phase growth of InGaAsP/InP lasers were studied. Single phase growth, based on saturated melts and 5 C supercooling, was compared to two phase growth excess InP and 20 C nominal supercooling. Substrates cut on the (100) plane were used, and morphology in both cases was excellent and comparable to that obtainable in AlGaAs materials. A high degree of reproducibility was obtained in the materials grown by the two phased method, which is therefore presently preferred for the preparation of laser material. A refractive index step of 0.28 and an index n = 3.46 were obtained for In.81Ga.19As,5P5 lasing at 1.3 microns. Oxide-stripe lasers with typical room temperature cw threshold currents of 180 mA were obtained and some of them showed single mode behavior without lateral cavity modifications. COntinuous operation of 800 h at room temperature was obtained without noticeable degradation.

A New Multiphase Equation of State for SiO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maerzke, Katie A.; Gammel, J. Tinka

SiO 2 is found as α-quartz at ambient conditions. Under shock compression, it transforms into a much higher density stishovite-like phase around 20 GPa, then into a liquid phase above 100 GPa. The SESAME library contains older equations of state for α-quartz, polycrystalline quartz, and fused quartz. These equations of state model the material as a single phase; i.e., there is no high pressure phase transition. Somewhat more recently (in 1992), Jon Boettger published equations of state for α-quartz, coesite, and stishovite, along with a phase transition model to mix them. However, we do not have a multiphase EOS thatmore » captures the phase transitions in this material. Others are working on a high-accuracy model for very high pressure SiO 2, since liquid quartz is used as an impedance matching standard above 100 GPa; however, we are focused on the 10-50 GPa range. This intermediate pressure range is most relevant for modeling the decomposition products of silicone polymers such as Sylgard 184 and SX358.« less

An in silico framework to analyze the anisotropic shear wave mechanics in cardiac shear wave elastography

NASA Astrophysics Data System (ADS)

Caenen, Annette; Pernot, Mathieu; Peirlinck, Mathias; Mertens, Luc; Swillens, Abigail; Segers, Patrick

2018-04-01

Shear wave elastography (SWE) is a potential tool to non-invasively assess cardiac muscle stiffness. This study focused on the effect of the orthotropic material properties and mechanical loading on the performance of cardiac SWE, as it is known that these factors contribute to complex 3D anisotropic shear wave propagation. To investigate the specific impact of these complexities, we constructed a finite element model with an orthotropic material law subjected to different uniaxial stretches to simulate SWE in the stressed cardiac wall. Group and phase speed were analyzed in function of tissue thickness and virtual probe rotation angle. Tissue stretching increased the group and phase speed of the simulated shear wave, especially in the direction of the muscle fiber. As the model provided access to the true fiber orientation and material properties, we assessed the accuracy of two fiber orientation extraction methods based on SWE. We found a higher accuracy (but lower robustness) when extracting fiber orientations based on the location of maximal shear wave speed instead of the angle of the major axis of the ellipsoidal group speed surface. Both methods had a comparable performance for the center region of the cardiac wall, and performed less well towards the edges. Lastly, we also assessed the (theoretical) impact of pathology on shear wave physics and characterization in the model. It was found that SWE was able to detect changes in fiber orientation and material characteristics, potentially associated with cardiac pathologies such as myocardial fibrosis. Furthermore, the model showed clearly altered shear wave patterns for the fibrotic myocardium compared to the healthy myocardium, which forms an initial but promising outcome of this modeling study.

Preliminary Two-Phase Terry Turbine Nozzle Models for RCIC Off-Design Operation Conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Haihua; O'Brien, James

This report presents the effort to extend the single-phase analytical Terry turbine model to cover two-phase off-design conditions. The work includes: (1) adding well-established two-phase choking models – the Isentropic Homogenous Equilibrium Model (IHEM) and Moody’s model, and (2) theoretical development and implementation of a two-phase nozzle expansion model. The two choking models provide bounding cases for the two-phase choking mass flow rate. The new two-phase Terry turbine model uses the choking models to calculate the mass flow rate, the critical pressure at the nozzle throat, and steam quality. In the divergent stage, we only consider the vapor phase withmore » a similar model for the single-phase case by assuming that the liquid phase would slip along the wall with a much slower speed and will not contribute the impulse on the rotor. We also modify the stagnation conditions according to two-phase choking conditions at the throat and the cross-section areas for steam flow at the nozzle throat and at the nozzle exit. The new two-phase Terry turbine model was benchmarked with the same steam nozzle test as for the single-phase model. Better agreement with the experimental data is observed than from the single-phase model. We also repeated the Terry turbine nozzle benchmark work against the Sandia CFD simulation results with the two-phase model for the pure steam inlet nozzle case. The RCIC start-up tests were simulated and compared with the single-phase model. Similar results are obtained. Finally, we designed a new RCIC system test case to simulate the self-regulated Terry turbine behavior observed in Fukushima accidents. In this test, a period inlet condition for the steam quality varying from 1 to 0 is applied. For the high quality inlet period, the RCIC system behaves just like the normal operation condition with a high pump injection flow rate and a nominal steam release rate through the turbine, with the net addition of water to the primary system; for the low quality inlet period, the RCIC turbine shaft work dramatically decreases and results in a much reduced pump injection flow rate, and the mixture flow rate through the turbine increases due to the high liquid phase flow rate. The net effect for this period is net removal of coolant from the primary loop. With the periodic addition and removal of coolant to the primary loop, the self-regulation mode of the RCIC system can be maintained for a quite long time. Both the IHEM and Moody’s models generate similar phenomena; however noticeable differences can be observed.« less

A non-linear dimension reduction methodology for generating data-driven stochastic input models

NASA Astrophysics Data System (ADS)

Ganapathysubramanian, Baskar; Zabaras, Nicholas

2008-06-01

Stochastic analysis of random heterogeneous media (polycrystalline materials, porous media, functionally graded materials) provides information of significance only if realistic input models of the topology and property variations are used. This paper proposes a framework to construct such input stochastic models for the topology and thermal diffusivity variations in heterogeneous media using a data-driven strategy. Given a set of microstructure realizations (input samples) generated from given statistical information about the medium topology, the framework constructs a reduced-order stochastic representation of the thermal diffusivity. This problem of constructing a low-dimensional stochastic representation of property variations is analogous to the problem of manifold learning and parametric fitting of hyper-surfaces encountered in image processing and psychology. Denote by M the set of microstructures that satisfy the given experimental statistics. A non-linear dimension reduction strategy is utilized to map M to a low-dimensional region, A. We first show that M is a compact manifold embedded in a high-dimensional input space Rn. An isometric mapping F from M to a low-dimensional, compact, connected set A⊂Rd(d≪n) is constructed. Given only a finite set of samples of the data, the methodology uses arguments from graph theory and differential geometry to construct the isometric transformation F:M→A. Asymptotic convergence of the representation of M by A is shown. This mapping F serves as an accurate, low-dimensional, data-driven representation of the property variations. The reduced-order model of the material topology and thermal diffusivity variations is subsequently used as an input in the solution of stochastic partial differential equations that describe the evolution of dependant variables. A sparse grid collocation strategy (Smolyak algorithm) is utilized to solve these stochastic equations efficiently. We showcase the methodology by constructing low-dimensional input stochastic models to represent thermal diffusivity in two-phase microstructures. This model is used in analyzing the effect of topological variations of two-phase microstructures on the evolution of temperature in heat conduction processes.

Comparative experimental and numerical studies of usual insulation materials and PCMs in buildings at Casablanca

NASA Astrophysics Data System (ADS)

Mourid, Amina; El Alami, Mustapha

2018-05-01

In this paper, we present a comparative thermal study of the usual insulation materials used in the building as well as the innovate one like phase change materials (PCMs). Both experimental study and numerical approach were applied in this work for summer season. In the experimental study the PCM was installed on the outer surface on the ceiling of one of two full-scale rooms located at FSAC, Casablanca. A simulation model was performed with TRNSYS’17 software. We have established as a criterion of comparison the internal temperatures. An economic study also has been carried out. Based on this latter, that the PCM is most efficient.

Development of Computational Tools for Modeling Thermal and Radiation Effects on Grain Boundary Segregation and Precipitation in Fe-Cr-Ni-based Alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Ying

This work aims at developing computational tools for modeling thermal and radiation effects on solute segregation at grain boundaries (GBs) and precipitation. This report described two major efforts. One is the development of computational tools on integrated modeling of thermal equilibrium segregation (TES) and radiation-induced segregation (RIS), from which synergistic effects of thermal and radiation, pre-existing GB segregation have been taken into consideration. This integrated modeling was used in describing the Cr and Ni segregation in the Fe-Cr-Ni alloys. The other effort is thermodynamic modeling on the Fe-Cr-Ni-Mo system which includes the major alloying elements in the investigated alloys inmore » the Advanced Radiation Resistant Materials (ARRM) program. Through thermodynamic calculation, we provide baseline thermodynamic stability of the hardening phase Ni2(Cr,Mo) in selected Ni-based super alloys, and contribute knowledge on mechanistic understanding on the formation of Ni2(Cr,Mo) in the irradiated materials. The major outcomes from this work are listed in the following: 1) Under the simultaneous thermal and irradiation conditions, radiation-induced segregation played a dominant role in the GB segregation. The pre-existing GB segregation only affects the subsequent radiation-induced segregation in the short time. For the same element, the segregation tendency of Cr and Ni due to TES is opposite to it from RIS. The opposite tendency can lead to the formation of W-shape profile. These findings are consistent with literature observation of the transitory W-shape profile. 2) While TES only affects the distance of one or two atomic layers from GBs, the RIS can affect a broader distance from GB. Therefore, the W-shape due to pre-existing GB segregation is much narrower than that due to composition gradient formed during the transient state. Considering the measurement resolution of Auger or STEM analysis, the segregation tendency due to RIS should play a dominant role in the measured values. However, The GB segregation due to pre-existing GB segregation may affect the chemical potential of element at GB, and subsequently the corrosion resistance. 3) Based on the newly developed thermodynamic database of Fe-Cr-Ni-Mo, we predicted the Ni2(Cr,Mo) as a thermodynamically stable phase in all investigated low Fe-content Ni-based alloys. The calculated phase amount decreases with the increasing Fe content, being consistent with that observed in the irradiated materials. 4) The formation of the Ni2(Cr,Mo) phase in irradiated materials is due to irradiation enhanced diffusion. The calculated equilibrium Ni2(Cr,Mo) amount is more than that observed in the irradiated materials, suggesting that the amount of Ni2(Cr,Mo) is likely to increase more with further irradiation.« less

Brittle fracture phase-field modeling of a short-rod specimen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Escobar, Ivana; Tupek, Michael R.; Bishop, Joseph E.

2015-09-01

Predictive simulation capabilities for modeling fracture evolution provide further insight into quantities of interest in comparison to experimental testing. Based on the variational approach to fracture, the advent of phase-field modeling achieves the goal to robustly model fracture for brittle materials and captures complex crack topologies in three dimensions.

Two-Fluid Models and Interfacial Area Transport in Microgravity Condition

NASA Technical Reports Server (NTRS)

Ishii, Mamoru; Sun, Xiao-Dong; Vasavada, Shilp

2004-01-01

The objective of the present study is to develop a two-fluid model formulation with interfacial area transport equation applicable for microgravity conditions. The new model is expected to make a leapfrog improvement by furnishing the constitutive relations for the interfacial interaction terms with the interfacial area transport equation, which can dynamically model the changes of the interfacial structures. In the first year of this three-year project supported by the U.S. NASA, Office of Biological and Physics Research, the primary focus is to design and construct a ground-based, microgravity two-phase flow simulation facility, in which two immiscible fluids with close density will be used. In predicting the two-phase flow behaviors in any two-phase flow system, the interfacial transfer terms are among the most essential factors in the modeling. These interfacial transfer terms in a two-fluid model specify the rate of phase change, momentum exchange, and energy transfer at the interface between the two phases. For the two-phase flow under the microgravity condition, the stability of the fluid particle interface and the interfacial structures are quite different from those under normal gravity condition. The flow structure may not reach an equilibrium condition and the two fluids may be loosely coupled such that the inertia terms of each fluid should be considered separately by use of the two-fluid model. Previous studies indicated that, unless phase-interaction terms are accurately modeled in the two-fluid model, the complex modeling does not necessarily warrant an accurate solution.

Application of the strain invariant failure theory (SIFT) to metals and fiber-polymer composites

NASA Astrophysics Data System (ADS)

Hart-Smith, L. J.

2010-11-01

The strain invariant failure theory (SIFT) model, developed to predict the onset of irreversible damage of fiber-polymer composite laminates, may be also applied to metals. Indeed, it can be applied to all solid materials. Two initial failure mechanisms are considered - distortion and dilatation. The author's experiences are confined to the structures of transport aircraft; phase changes in metals and self-destruction of laminates during curing are not covered. Doing so would need additional material properties, and probably a different failure theory. SIFT does not cover environmental attack on the interface between fibers and resin; it covers only cohesive failures within the fibers or resin, or within a homogeneous piece of metal. In the SIFT model, each damage mechanism is characterized by its own critical value of a strain invariant. Each mechanism dominates its own portion of the strain domain; there is no interaction between them. Application of SIFT to metals is explained first. Fiber-polymer composites contain two discrete constituents; each material must be characterized independently by its own two invariants. This is why fiber-polymer composites need four invariants whereas metals require only two. There is no such thing as a composite material, only composites of materials. The "composite materials" must not be modeled as homogeneous anisotropic solids because it is then not even possible to differentiate between fiber and matrix failures. The SIFT model uses measured material properties; it does not require that half of them be arbitrarily replaced by unmeasurable properties to fit laminate test data, as so many earlier composite failure criteria have. The biggest difference in using SIFT for metals and fiber-reinforced materials is internal residual thermal and moisture absorption stresses created by the gross dissimilarity in properties between embedded fibers and thermoset resin matrices. These residual stresses consume so much of the strength of unreinforced polymers for typical thermoset resins cured at high temperature, like epoxies, that little strength is available to resist mechanical loads. (Thermoplastic polymers suffer far less in this regard.) The paper explains how SIFT is used via worked examples, which demonstrate the kind of detailed information that SIFT analyses can generate.

Detonation propagation in annular arcs of condensed phase explosives

NASA Astrophysics Data System (ADS)

Ioannou, Eleftherios; Schoch, Stefan; Nikiforakis, Nikolaos; Michael, Louisa

2017-11-01

We present a numerical study of detonation propagation in unconfined explosive charges shaped as an annular arc (rib). Steady detonation in a straight charge propagates at constant speed, but when it enters an annular section, it goes through a transition phase and eventually reaches a new steady state of constant angular velocity. This study examines the speed of the detonation wave along the annular charge during the transition phase and at steady state, as well as its dependence on the dimensions of the annulus. The system is modeled using a recently proposed diffuse-interface formulation which allows for the representation of a two-phase explosive and of an additional inert material. The explosive considered is the polymer-bonded TATB-based LX-17 and is modeled using two Jones-Wilkins-Lee (JWL) equations of state and the ignition and growth reaction rate law. Results show that steady state speeds are in good agreement with experiment. In the transition phase, the evolution of outer detonation speed deviates from the exponential bounded growth function suggested by previous studies. We propose a new description of the transition phase which consists of two regimes. The first regime is caused by local effects at the outer edge of the annulus and leads to a dependence of the outer detonation speed on the angular position along the arc. The second regime is induced by effects originating from the inner edge of the annular charge and leads to the deceleration of the outer detonation until steady state is reached. The study concludes with a parametric study where the dependence of the steady state and the transition phase on the dimensions of the annulus is investigated.

Expanded Analysis of Hot Isostatic Pressed Iodine-Loaded Silver-Exchanged Mordenite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jubin, R. T.; Bruffey, S. H.; Patton, K. K.

2014-09-30

Reduced silver-exchanged mordenite (Ag0Z) is being evaluated as a potential material to control the release of radioactive iodine that is released during the reprocessing of used nuclear fuel into the plant off-gas streams. The purpose of this study was to determine if hot pressing could directly convert this iodine loaded sorbent into a waste form suitable for long-term disposition. The minimal pretreatment required for production of pressed pellets makes hot pressing a technically and economically desirable process. Initial scoping studies utilized hot uniaxial pressing (HUPing) to prepare samples of non-iodine-loaded reduced silver exchanged mordenite (Ag0Z). The resulting samples were verymore » fragile due to the low pressure (~ 28 MPa) used. It was recommended that hot isostatic pressing (HIPing), performed at higher temperatures and pressures, be investigated. HIPing was carried out in two phases, with a third and final phase currently underway. Phase I evaluated the effects of pressure and temperature conditions on the manufacture of a pressed sample. The base material was an engineered form of silver zeolite. Six samples of Ag0Z and two samples of I-Ag0Z were pressed. It was found that HIPing produced a pressed pellet of high density. Analysis of each pressed pellet by scanning electron microscopy-energy dispersive spectrophotometry (SEM-EDS) and X-ray diffraction (XRD) demonstrated that under the conditions used for pressing, the majority of the material transforms into an amorphous structure. The only crystalline phase observed in the pressed Ag0Z material was SiO2. For the samples loaded with iodine (I-Ag0Z) iodine was present as AgI clusters at low temperatures, and transformed into AgIO4 at high temperatures. Surface mapping and EDS demonstrate segregation between silver iodide phases and silicon dioxide phases. Based on the results of the Phase I study, an expanded test matrix was developed to examine the effects of multiple source materials, compositional variations, and an expanded temperature range. Each sample was analyzed with the approach used in Phase I. In all cases, there is nothing in the SEM or XRD analyses that indicates creation of any AgI-containing silicon phase, with the samples being found to be largely amorphous. Phase III of this study has been initiated and is the final phase of scoping tests. It will expand upon the test matrix completed in Phase II and will examine the durability of the pressed pellets through product consistency testing (PCT) studies. Transformation of the component material into a well-characterized iodine-containing mineral phase would be desirable. This would limit the additional experimental testing and modeling required to determine the long-term stability of the pressed pellet, as much of that information has already been learned for several common iodine-containing minerals. However, this is not an absolute requirement, especially if pellets produced by hot isostatic pressing can be demonstrated through initial PCT studies to retain iodine well despite their amorphous composition.« less

Tunable ferroelectric meta-material phase shifter embedded inside low temperature co-fired ceramics (LTCC)

NASA Astrophysics Data System (ADS)

Tork, Hossam S.

This dissertation describes electrically tunable microwave devices utilizing low temperature co-fired ceramics (LTCC) and thick film via filled with the ferroelectric materials barium strontium titanate (BST) and barium zirconate titanate (BZT). Tunable ferroelectric capacitors, zero meta-material phase shifters, and tunable meta-material phase shifters are presented. Microwave phase shifters have many applications in microwave devices. They are essential components for active and passive phased array antennas and their most common use is in scanning phased array antennas. They are used in synthetic aperture radars (SAR), low earth orbit (LEO) communication satellites, collision warning radars, and intelligent vehicle highway systems (IVHS), in addition to various other applications. Tunable ferroelectric materials have been investigated, since they offer the possibility of lowering the total cost of phased arrays. Two of the most promising ferroelectric materials in microwave applications are BST and BZT. The proposed design and implementation in this research introduce new types of tunable meta-material phase shifters embedded inside LTCC, which use BST and BZT as capacitive tunable dielectric material controlled by changing the applied voltage. This phase shifter has the advantages of meta-material structures, which produce little phase error and compensation while having the simultaneous advantage of using LTCC technology for embedding passive components that improve signal integrity (several signal lines, power planes, and ground planes) by using different processes like via filling, screen printing, laminating and firing that can be produced in compact sizes at a low cost. The via filling technique was used to build tunable BST, BZT ferroelectric material capacitors to control phase shift. Finally, The use of the proposed ferroelectric meta-material phase shifter improves phase shifter performance by reducing insertion loss in both transmitting and receiving directions for phased array antennas, reducing phase error, improving figure of merit (FOM) and phase shifter tunability around center frequency, and also enables the integration of the phase shifters with the microwave circuits on one substrate, thus substantially reducing the size, mass, and cost of the antennas.

Pleiades Experiments on the NIF: Phase II-C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benstead, James; Morton, John; Guymer, Thomas

2015-06-08

Pleiades was a radiation transport campaign fielded at the National Ignition Facility (NIF) at the Lawrence Livermore National Laboratory (LLNL) between 2011 and 2014. The primary goals of the campaign were to develop and characterise a reproducible ~350eV x-ray drive and to constrain a number of material data properties required to successfully model the propagation of radiation through two low-density foam materials. A further goal involved the development and qualification of diagnostics for future radiation transport experiments at NIF. Pleiades was a collaborative campaign involving teams from both AWE and the Los Alamos National Laboratory (LANL).

In situ neutron diffraction study of deuterium gas absorption by AB5+y alloys used as negative electrode materials for Ni-MH batteries

NASA Astrophysics Data System (ADS)

Latroche, M.; Joubert, J.-M.; Guégan, A. Percheron; Isnard, O.

2004-07-01

LaNi5-type alloys store reversibly hydrogen and are used as negative electrode materials in Ni-MH batteries. Substitutions on La and Ni crystallographic sites have led to competitive materials with complex formulae Mm(Ni4.3-xMn0.4Al0.3Cox)1+y (Mm: mishmetal). Materials involving an unexpected metastable phase γ show the best cycle lives. This phase occurrence depends on the mishmetal composition, the cobalt rate and the over-stoichiometry. It is observed as a transitory phase only for charge in electrochemical process. To confirm the appearance of this phase during gas loading, in beam D2 gas absorption has been performed on two materials for which the γ phase is expected. Phase amounts and cell volumes have been measured by in situ neutron powder diffraction analysis under controlled gas pressure as a function of the state of charge.

Biodegradation of polyether-polyol-based polyurethane elastomeric films: influence of partial replacement of polyether polyol by biopolymers of renewable origin.

PubMed

Obruca, Stanislav; Marova, Ivana; Vojtova, Lucy

2011-07-01

In this work we investigated the degradation process ofpolyether-polyol-based polyurethane (PUR) elastomeric films in the presence of a mixed thermophilic culture as a model of a natural bacterial consortium. The presence of PUR material in cultivation medium resulted in delayed but intensive growth of the bacterial culture. The unusually long lag phase was caused by the release of unreacted polyether polyol and tin catalyst from the material. The lag phase was significantly shortened and the biodegradability of PUR materials was enhanced by partial replacement (10%) of polyether polyol with biopolymers (carboxymethyl cellulose, hydroxyethyl cellulose, acetyl cellulose and actylated starch). The process of material degradation consisted of two steps. First, the materials were mechanically disrupted and, second, the bacterial culture was able to utilize abiotic degradation products, which resulted in supported bacterial growth. Direct utilization of PUR by the bacterial culture was observed as well, but the bacterial culture contributed only slightly to the total mass losses. The only exception was PUR material modified by acetyl cellulose. In this case, direct biodegradation represented the major mechanism of material decomposition. Moreover, PUR material modified by acetyl cellulose did not tend to undergo abiotic degradation. In conclusion, the modification of PUR by proper biopolymers is a promising strategy for reducing potential negative effects of waste PUR materials on the environment and enhancing their biodegradability.

High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

NASA Astrophysics Data System (ADS)

Otis, Richard A.; Liu, Zi-Kui

2017-05-01

One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.

Replacement of Ablators with Phase-Change Material for Thermal Protection of STS Elements

NASA Technical Reports Server (NTRS)

Kaul, Raj K.; Stuckey, Irvin; Munafo, Paul M. (Technical Monitor)

2002-01-01

As part of the research and development program to develop new Thermal Protection System (TPS) materials for aerospace applications at NASA's Marshall Space Flight Center (MSFC), an experimental study was conducted on a new concept for a non-ablative TPS material. Potential loss of TPS material and ablation by-products from the External Tank (ET) or Solid Rocket Booster (SRB) during Shuttle flight with the related Orbiter tile damage necessitates development of a non-ablative thermal protection system. The new Thermal Management Coating (TMC) consists of phase-change material encapsulated in micro spheres and a two-part resin system to adhere the coating to the structure material. The TMC uses a phase-change material to dissipate the heat produced during supersonic flight rather than an ablative material. This new material absorbs energy as it goes through a phase change during the heating portion of the flight profile and then the energy is slowly released as the phase-change material cools and returns to its solid state inside the micro spheres. The coating was subjected to different test conditions simulating design flight environments at the NASA/MSFC Improved Hot Gas Facility (IHGF) to study its performance.

The FIT Game III: Reducing the Operating Expenses of a Game-Based Approach to Increasing Healthy Eating in Elementary Schools

PubMed Central

Joyner, Damon; Aguilar, Sheryl S.; Spruance, Lori Andersen; Morrill, Brooke A.; Madden, Gregory J.

2017-01-01

Abstract Objective: Previously published versions of the healthy eating “FIT Game” were administered by teachers in all grades at elementary schools. The present study evaluated whether the game would retain its efficacy if teachers were relieved of this task; presenting instead all game materials on visual displays in the school cafeteria. Materials and Methods: Participants were 572 children attending two Title 1 elementary schools (grades K-5). Following a no-intervention baseline period in which fruit and vegetable consumption were measured from food waste, the schools played the FIT Game. In the game, the children's vegetable consumption influenced events in a good versus evil narrative presented in comic book-formatted episodes in the school cafeteria. When daily vegetable-consumption goals were met, new FIT Game episodes were displayed. Game elements included a game narrative, competition, virtual currency, and limited player autonomy. The two intervention phases were separated by a second baseline phase (within-school reversal design). Simulation Modeling Analysis (a bootstrapping technique appropriate to within-group time-series designs) was used to evaluate whether vegetable consumption increased significantly above baseline levels in the FIT Game phases (P < 0.05). Results: Vegetable consumption increased significantly from 21.3 g during the two baseline phases to 42.5 g during the FIT Game phases; a 99.9% increase. The Game did not significantly increase fruit consumption (which was not targeted for change), nor was there a decrease in fruit consumption. Conclusion: Labor-reductions in the FIT Game did not reduce its positive impact on healthy eating. PMID:28375645

Buoyancy-Marangoni convection in confined volatile binary fluids subject to a horizontal temperature gradient

NASA Astrophysics Data System (ADS)

Qin, Tongran; Grigoriev, Roman

2017-11-01

We consider convection in a layer of binary fluid with free surface subject to a horizontal temperature gradient in the presence of noncondensable gases, which is driven by a combination of three different forces: buoyancy, thermocapillarity, and solutocapillarity. Unlike buoyancy, both thermo- and solutocapillary stresses depend sensitively on the local phase equilibrium at the liquid-gas interface. In particular, thermocapillarity associated with the interfacial temperature gradient is controlled by the vapors' concentration along the interface, and solutocapillarity associated with the interfacial concentration gradient is controlled by differential phase change of two components of the liquid, which is strongly influenced by the presence of noncondensables. Therefore, flows in both phases, phase change, and effect of noncondensables all have to be considered. Numerical simulations based on a comprehensive model taking these effects into account show qualitative agreement with recent experiments which identified a number of flow regimes at various compositions of both phases. In particular,we find that the composition of both the gas and liquid phase have a significant effect on the observed convection patterns; this dependence can be understood using a simple analytical model. This material is based upon work supported by the National Science Foundation under Grant No. 1511470.

Phase Transitions in Aluminum Under Shockless Compression at the Z Machine

NASA Astrophysics Data System (ADS)

Davis, Jean-Paul; Brown, Justin; Shulenburger, Luke; Knudson, Marcus

2017-06-01

Aluminum 6061 alloy has been used extensively as an electrode material in shockless ramp-wave experiments at the Z Machine. Previous theoretical work suggests that the principal quasi-isentrope in aluminum should pass through two phase transitions at multi-megabar pressures, first from the ambient fcc phase to hcp at around 200 GPa, then to bcc at around 320 GPa. Previous static measurements in a diamond-anvil cell have detected the hcp phase above 200 GPa along the room-temperature isentherm. Recent laser-based dynamic compression experiments have observed both the hcp and bcc phases using X-ray diffraction. Here we present high-accuracy velocity waveform data taken on pure and alloy aluminum materials at the Z Machine under shockless compression with 200-ns rise-time to 400 GPa using copper electrodes and lithium-fluoride windows. These are compared to recent EOS tables developed at Los Alamos National Laboratory, to our own results from diffusion quantum Monte-Carlo calculations, and to multi-phase EOS models with phase-transition kinetics. We find clear evidence of a fast transition around 200 GPa as expected, and a possible suggestion of a slower transition at higher pressure. 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.

High-Fidelity Generalization Method of Cells for Inelastic Periodic Multiphase Materials

NASA Technical Reports Server (NTRS)

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

2002-01-01

An extension of a recently-developed linear thermoelastic theory for multiphase periodic materials is presented which admits inelastic behavior of the constituent phases. The extended theory is capable of accurately estimating both the effective inelastic response of a periodic multiphase composite and the local stress and strain fields in the individual phases. The model is presently limited to materials characterized by constituent phases that are continuous in one direction, but arbitrarily distributed within the repeating unit cell which characterizes the material's periodic microstructure. The model's analytical framework is based on the homogenization technique for periodic media, but the method of solution for the local displacement and stress fields borrows concepts previously employed by the authors in constructing the higher-order theory for functionally graded materials, in contrast with the standard finite-element solution method typically used in conjunction with the homogenization technique. The present approach produces a closed-form macroscopic constitutive equation for a periodic multiphase material valid for both uniaxial and multiaxial loading. The model's predictive accuracy in generating both the effective inelastic stress-strain response and the local stress said inelastic strain fields is demonstrated by comparison with the results of an analytical inelastic solution for the axisymmetric and axial shear response of a unidirectional composite based on the concentric cylinder model, and with finite-element results for transverse loading.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Renbaum-Wolff, Lindsay; Song, Mijung; Marcolli, Claudia

Particles consisting of secondary organic material (SOM) are abundant in the atmosphere. In order to predict the role of these particles in climate, visibility and atmospheric chemistry, information on particle phase state (i.e., single liquid, two liquids and solid) is needed. Our paper focuses on the phase state of SOM particles free of inorganic salts produced by the ozonolysis of α-pinene. Phase transitions were investigated in the laboratory using optical microscopy and theoretically using a thermodynamic model at 290 K and for relative humidities ranging from < 0.5 to 100%. In the laboratory studies, a single phase was observed frommore » 0 to 95% relative humidity (RH) while two liquid phases were observed above 95% RH. For increasing RH, the mechanism of liquid–liquid phase separation (LLPS) was spinodal decomposition. The RH range over which two liquid phases were observed did not depend on the direction of RH change. In the modeling studies, the SOM took up very little water and was a single organic-rich phase at low RH values. At high RH, the SOM underwent LLPS to form an organic-rich phase and a water-rich phase, consistent with the laboratory studies. The presence of LLPS at high RH values can have consequences for the cloud condensation nuclei (CCN) activity of SOM particles. In the simulated Köhler curves for SOM particles, two local maxima were observed. Depending on the composition of the SOM, the first or second maximum can determine the critical supersaturation for activation. Recently researchers have observed inconsistencies between measured CCN properties of SOM particles and hygroscopic growth measured below water saturation (i.e., hygroscopic parameters measured below water saturation were inconsistent with hygroscopic parameters measured above water saturation). Furthermore, the work presented here illustrates that such inconsistencies are expected for systems with LLPS when the water uptake at subsaturated conditions represents the hygroscopicity of an organic-rich phase while the barrier for CCN activation can be determined by the second maximum in the Köhler curve when the particles are water rich.« less

Amorphous Phase Characterization Through X-Ray Diffraction Profile Modeling: Implications for Amorphous Phases in Gale Crater Rocks and Soils

NASA Technical Reports Server (NTRS)

Achilles, C. N.; Downs, G. W.; Downs, R. T.; Morris, R. V.; Rampe, E. B.; Ming, D. W.; Chipera, S. J.; Blake, D. F.; Vaniman, D. T.; Bristow, T. F.;

Experimental and theoretical studies on the gas/solid/gas transformation cycle in extraterrestrial environments

NASA Astrophysics Data System (ADS)

Cottin, Hervé; Gazeau, Marie-Claire; Chaquin, Patrick; Raulin, François; Bénilan, Yves

2001-12-01

The ubiquity of molecular material in the universe, from hydrogen to complex organic matter, is the result of intermixed physicochemical processes that have occurred throughout history. In particular, the gas/solid/gas phase transformation cycle plays a key role in chemical evolution of organic matter from the interstellar medium to planetary systems. This paper focuses on two examples that are representative of the diversity of environments where such transformations occur in the Solar System: (1) the photolytic evolution from gaseous to solid material in methane containing planetary atmospheres and (2) the degradation of high molecular weight compounds into gas phase molecules in comets. We are currently developing two programs which couple experimental and theoretical studies. The aim of this research is to provide data necessary to build models in order to better understand (1) the photochemical evolution of Titan's atmosphere, through a laboratory program to determine quantitative spectroscopic data on long carbon chain molecules (polyynes) obtained in the SCOOP program (French acronym for Spectroscopy of Organic Compounds Oriented for Planetology), and (2) the extended sources in comets, through a laboratory program of quantitative studies of photochemical and thermal degradation processes on relevant polymers (e.g., Polyoxymethylene) by the SEMAPhOrE Cometaire program (French acronym for Experimental Simulation and Modeling Applied to Organic Chemistry in Cometary Environment).

Spectral Modeling of Ground Ices Exposed by Trenching at the Phoenix Mars Landing Site

NASA Astrophysics Data System (ADS)

Cull, S.; Arvidson, R. E.; Blaney, D.; Morris, R. V.

2008-12-01

The Phoenix Lander, which landed on the northern plains of Mars on 25 May 2008, used its Robotic Arm (RA) to dig six trenches during its nominal 90-sol mission: Dodo-Goldilocks, Snow White, Cupboard, Neverland, Burn Alive, and Stone Soup. During excavation of the first five of these, the RA encountered hard material interpreted to be the ice table, and the Stereo Surface Imager (SSI) imaged the exposed materials using 15 filters spanning a wavelength range from 445 to 1001 nm. Materials exposed in the Dodo- Goldilocks and Snow White trenches are spectroscopically dissimilar: Dodo-Goldilocks hard material is brighter relative to the surrounding soil, and has a distinct downturn around 800 nm resulting from a dusty ice with low soil-to-ice ratio. Snow White hard stuff varies in brightness and spectral shape depending on the phase angle, with low-phase angle images showing dark material and higher phase angles showing more soil-like material. The Snow White material does not have the strong 800-nm downturn seen in Dodo- Goldilocks, because the soil-to-ice ratio is high as inferred by the rapid development of a sublimation lag; however, the albedo variation with phase angle could be due to strong forward-scattering at low phase angles, consistent with icy material. A modified Hapke model is used to estimate the relative abundances of water ice and dust in the Dodo- Goldilocks and Snow White materials, with dehydrated palagonite as an analogue for dust . The ice exposed at Dodo-Goldilocks must be relatively dust-free, since only a small amount of dust is needed to obscure water ice absorptions. In our modeling, we find that as little as 5 wt% 20-um dust is enough to completely mask the 1001 nm absorption in 1-mm grain size water ice. Dodo-Goldilocks spectra can have up to a 20% drop in reflectance from 800 nm to 1001 nm, which is best-matched in our Hapke model by water ice with path lengths on the order of 2-3 mm. The Snow White dark materials typically have a small downturn at approximately 900 nm, with a depth on the order of a few percent. This could be the result of finer-grained ice or a higher dust:ice ratio. Further modeling is needed to understand the behavior of the dark and bright material at the Snow White trench.

Probabilistic physical characteristics of phase transitions at highway bottlenecks: incommensurability of three-phase and two-phase traffic-flow theories.

PubMed

Kerner, Boris S; Klenov, Sergey L; Schreckenberg, Michael

2014-05-01

Physical features of induced phase transitions in a metastable free flow at an on-ramp bottleneck in three-phase and two-phase cellular automaton (CA) traffic-flow models have been revealed. It turns out that at given flow rates at the bottleneck, to induce a moving jam (F → J transition) in the metastable free flow through the application of a time-limited on-ramp inflow impulse, in both two-phase and three-phase CA models the same critical amplitude of the impulse is required. If a smaller impulse than this critical one is applied, neither F → J transition nor other phase transitions can occur in the two-phase CA model. We have found that in contrast with the two-phase CA model, in the three-phase CA model, if the same smaller impulse is applied, then a phase transition from free flow to synchronized flow (F → S transition) can be induced at the bottleneck. This explains why rather than the F → J transition, in the three-phase theory traffic breakdown at a highway bottleneck is governed by an F → S transition, as observed in real measured traffic data. None of two-phase traffic-flow theories incorporates an F → S transition in a metastable free flow at the bottleneck that is the main feature of the three-phase theory. On the one hand, this shows the incommensurability of three-phase and two-phase traffic-flow theories. On the other hand, this clarifies why none of the two-phase traffic-flow theories can explain the set of fundamental empirical features of traffic breakdown at highway bottlenecks.

Mass counts: ERP correlates of non-adjacent dependency learning under different exposure conditions.

PubMed

Citron, Francesca M M; Oberecker, Regine; Friederici, Angela D; Mueller, Jutta L

2011-01-10

Miniature language learning can serve to model real language learning as high proficiency can be reached after very little exposure. In a previous study by Mueller et al. [18] German participants acquired non-adjacent syntactic dependencies by mere exposure to correct Italian sentences, but their ERP pattern differed from the one shown by native speakers. The present study follows up on that experiment using a similar design and material and is focused on two important issues: the influence of acoustic cues in the material and the impact of the learning procedure. With respect to the latter we compared alternating learning and test phases to a continuous learning and test phase. In addition, a splicing procedure eliminated prosodic cues in order to ensure that non-adjacent dependencies were learned instead of adjacent ones. Results for the continuous phase design showed a native-like biphasic ERP pattern, an N400 followed by a left-focused positivity. In the alternating design behavioural accuracy was lower and only an N400 was found. The results suggest an advantage of continuous learning phases for adult learners, possibly due to the absence of ungrammatical items present in the test phases in the alternating learning procedure. Furthermore, the replication of the earlier study with prosodically controlled material adds evidence to the general finding that syntactic non-adjacent dependencies can be learned from mere exposure to correct examples. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

Phase diagram for a two-dimensional, two-temperature, diffusive XY model.

PubMed

Reichl, Matthew D; Del Genio, Charo I; Bassler, Kevin E

2010-10-01

Using Monte Carlo simulations, we determine the phase diagram of a diffusive two-temperature conserved order parameter XY model. When the two temperatures are equal the system becomes the equilibrium XY model with the continuous Kosterlitz-Thouless (KT) vortex-antivortex unbinding phase transition. When the two temperatures are unequal the system is driven by an energy flow from the higher temperature heat-bath to the lower temperature one and reaches a far-from-equilibrium steady state. We show that the nonequilibrium phase diagram contains three phases: A homogenous disordered phase and two phases with long range, spin texture order. Two critical lines, representing continuous phase transitions from a homogenous disordered phase to two phases of long range order, meet at the equilibrium KT point. The shape of the nonequilibrium critical lines as they approach the KT point is described by a crossover exponent φ=2.52±0.05. Finally, we suggest that the transition between the two phases with long-range order is first-order, making the KT-point where all three phases meet a bicritical point.

Heterogeneous Two-Phase Pillars in Epitaxial NiFe 2 O 4 -LaFeO 3 Nanocomposites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Comes, Ryan B.; Perea, Daniel E.; Spurgeon, Steven R.

2017-07-10

Self-assembled epitaxial oxide nanocomposites have been explored for a wide range of applications, including multiferroic and magnetoelectric properties, plasmonics, and catalysis. These so-called “vertically aligned nanocomposites” form spontaneously during the deposition process when segregation into two phases is energetically favorable as compared to a solid solution. However, there has been surprisingly little work understanding the driving forces that govern the synthesis of these materials, which can include point defect energetics, surface diffusion, and interfacial energies. To explore these factors, La-Ni-Fe-O films have been synthesized by molecular beam epitaxy and it is shown that these phase segregate into spinel-perovskite nanocomposites. Usingmore » complementary scanning transmission electron microscopy and atom-probe tomography, the elemental composition of each phase is examined and found that Ni ions are exclusively found in the spinel phase. From correlative analysis, a model for the relative favorability of the Ni2+ and Ni3+ valences under the growth conditions is developed. It is shown that multidimensional characterization techniques provide previously unobserved insight into the growth process and complex driving forces for phase segregation.« less

Multilayer Pressure Vessel Materials Testing and Analysis. Phase 1

NASA Technical Reports Server (NTRS)

Cardinal, Joseph W.; Popelar, Carl F.; Page, Richard A.

2014-01-01

To provide NASA a comprehensive suite of materials strength, fracture toughness and crack growth rate test results for use in remaining life calculations for aging multilayer pressure vessels, Southwest Research Institute (R) (SwRI) was contracted in two phases to obtain relevant material property data from a representative vessel. This report describes Phase 1 of this effort which includes a preliminary material property assessment as well as a fractographic, fracture mechanics and fatigue crack growth analyses of an induced flaw in the outer shell of a representative multilayer vessel that was subjected to cyclic pressure test. SwRI performed this Phase 1 effort under contract to the Digital Wave Corporation in support of their contract to Jacobs ATOM for the NASA Ames Research Center.

Effects of monoclinic symmetry on the properties of biaxial liquid crystals

NASA Astrophysics Data System (ADS)

Solodkov, Nikita V.; Nagaraj, Mamatha; Jones, J. Cliff

2018-04-01

Tilted smectic liquid crystal phases such as the smectic-C phase seen in calamitic liquid crystals are usually treated using the assumption of biaxial orthorhombic symmetry. However, the smectic-C phase has monoclinic symmetry, thereby allowing disassociation of the principal optic and dielectric axes based on symmetry and invariance principles. This is demonstrated here by comparing optical and dielectric measurements for two materials with highly first-order direct transitions from nematic to smectic-C phases. The results show a high difference between the orientations of the principal axes sets, which is interpreted as the existence of two distinct cone angles for optical and dielectric frequencies. Both materials exhibit an increasing degree of monoclinic behavior with decreasing temperature. Due to fast switching speeds, ferroelectric smectic-C* materials are important for fast modulators and LCoS devices, where the dielectric biaxiality influences device operation.

Modelling of catastrophic flashing releases.

PubMed

Deaves, D M; Gilham, S; Mitchell, B H; Woodburn, P; Shepherd, A M

2001-11-16

Several low boiling point materials are stored in closed vessels at ambient temperature, using their own vapour pressure to maintain a liquid state. These materials are often toxic, flammable, or both, and thus any uncontrolled release can have potentially disastrous consequences. There are many ways in which an accidental release can occur, the most severe being due to catastrophic vessel failure. Although not the most common, this mode of failure has the potential to result in an instantaneous loss of the entire vessel inventory in the form of a rapidly expanding, two-phase, vaporising cloud. This paper provides a comprehensive review of the physical processes of existing models and of available experimental and incident data to model such scenarios. Subsequently, this has enabled the development of an improved methodology for the characterisation of the source conditions following catastrophic vessel failures.

An Investigation of Reliability Models for Ceramic Matrix Composites and their Implementation into Finite Element Codes

NASA Technical Reports Server (NTRS)

Duffy, Stephen F.

1998-01-01

The development of modeling approaches for the failure analysis of ceramic-based material systems used in high temperature environments was the primary objective of this research effort. These materials have the potential to support many key engineering technologies related to the design of aeropropulsion systems. Monolithic ceramics exhibit a number of useful properties such as retention of strength at high temperatures, chemical inertness, and low density. However, the use of monolithic ceramics has been limited by their inherent brittleness and a large variation in strength. This behavior has motivated material scientists to reinforce the monolithic material with a ceramic fiber. The addition of a second ceramic phase with an optimized interface increases toughness and marginally increases strength. The primary purpose of the fiber is to arrest crack growth, not to increase strength. The material systems of interest in this research effort were laminated ceramic matrix composites, as well as two- and three- dimensional fabric reinforced ceramic composites. These emerging composite systems can compete with metals in many demanding applications. However, the ongoing metamorphosis of ceramic composite material systems, and the lack of standardized design data has in the past tended to minimize research efforts related to structural analysis. Many structural components fabricated from ceramic matrix composites (CMC) have been designed by "trial and error." The justification for this approach lies in the fact that during the initial developmental phases for a material system fabrication issues are paramount. Emphasis is placed on demonstrating feasibility rather than fully understanding the processes controlling mechanical behavior. This is understandable during periods of rapid improvements in material properties for any composite system. But to avoid the ad hoc approach, the analytical methods developed under this effort can be used to develop rational structural design protocols.

Investigation of the adsorption mechanism of a peptide in reversed phase liquid chromatography, from pH controlled and uncontrolled solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gritti, Fabrice; Guiochon, Georges A

2009-01-01

The single-component equilibrium adsorption of the tripeptide Leucyl-Leucyl-Leucine (LLL) on a high-efficiency Jupiter Proteo column (C{sub 12}) was investigated experimentally and modeled theoretically. The experimental equilibrium isotherms of LLL for adsorption on a C{sub 12} packing material from an aqueous solution of methanol (48%) and trifluoroacetic acid (0.1%) were measured by frontal analysis (FA). The FA measurements were done with two solutions, one in which the pH was controlled, the other in which it was not. Two solutions of LLL in the mobile phase were prepared (4.3 and 5.4 g/L) and their pH measured (2.94 and 2.88), respectively. The firstmore » solution was titrated with TFA to match the pH of the mobile phase (2.03), so its pH was controlled. The pH of the other solution was left uncontrolled. In both cases the isotherms could be modeled by a bi-Langmuir equation, a choice consistent with the bimodal affinity energy distribution (AED) obtained for LLL. The isotherm parameters derived from the inverse method (IM) of isotherm determination under controlled pH conditions (by fitting calculated profiles to experimental breakthrough profiles) are in a good agreement with those derived from the FA data. Under uncontrolled pH conditions, the application of IM suggests the coexistence of two different adsorption mechanisms. According to the isotherm parameters found by these three methods (FA, AED and IM), the C{sub 12}-bonded silica can adsorb around 500 and 70 g/L of LLL under controlled and uncontrolled pH conditions, respectively. The adsorption of LLL on the C{sub 12} material strongly depends on the pH of the mobile phase and on the quantity of TFA added, which plays the role of an ion-pairing agent.« less

Chiral magnetic conductivity and surface states of Weyl semimetals in topological insulator ultra-thin film multilayer.

PubMed

Owerre, S A

2016-06-15

We investigate an ultra-thin film of topological insulator (TI) multilayer as a model for a three-dimensional (3D) Weyl semimetal. We introduce tunneling parameters t S, [Formula: see text], and t D, where the former two parameters couple layers of the same thin film at small and large momenta, and the latter parameter couples neighbouring thin film layers along the z-direction. The Chern number is computed in each topological phase of the system and we find that for [Formula: see text], the tunneling parameter [Formula: see text] changes from positive to negative as the system transits from Weyl semi-metallic phase to insulating phases. We further study the chiral magnetic effect (CME) of the system in the presence of a time dependent magnetic field. We compute the low-temperature dependence of the chiral magnetic conductivity and show that it captures three distinct phases of the system separated by plateaus. Furthermore, we propose and study a 3D lattice model of Porphyrin thin film, an organic material known to support topological Frenkel exciton edge states. We show that this model exhibits a 3D Weyl semi-metallic phase and also supports a 2D Weyl semi-metallic phase. We further show that this model recovers that of 3D Weyl semimetal in topological insulator thin film multilayer. Thus, paving the way for simulating a 3D Weyl semimetal in topological insulator thin film multilayer. We obtain the surface states (Fermi arcs) in the 3D model and the chiral edge states in the 2D model and analyze their topological properties.

Thermomechanical behavior of shape memory elastomeric composites

NASA Astrophysics Data System (ADS)

Ge, Qi; Luo, Xiaofan; Rodriguez, Erika D.; Zhang, Xiao; Mather, Patrick T.; Dunn, Martin L.; Qi, H. Jerry

2012-01-01

Shape memory polymers (SMPs) can fix a temporary shape and recover their permanent shape in response to environmental stimuli such as heat, electricity, or irradiation. Most thermally activated SMPs use the macromolecular chain mobility change around the glass transition temperature ( Tg) to achieve the shape memory (SM) effects. During this process, the stiffness of the material typically changes by three orders of magnitude. Recently, a composite materials approach was developed to achieve thermally activated shape memory effect where the material exhibits elastomeric response in both the temporary and the recovered configurations. These shape memory elastomeric composites (SMECs) consist of an elastomeric matrix reinforced by a semicrystalline polymer fiber network. The matrix provides background rubber elasticity while the fiber network can transform between solid crystals and melt phases over the operative temperature range. As such it serves as a reversible "switching phase" that enables shape fixing and recovery. Shape memory elastomeric composites provide a new paradigm for the development of a wide array of active polymer composites that utilize the melt-crystal transition to achieve the shape memory effect. This potentially allows for material systems with much simpler chemistries than most shape memory polymers and thus can facilitate more rapid material development and insertion. It is therefore important to understand the thermomechanical behavior and to develop corresponding material models. In this paper, a 3D finite-deformation constitutive modeling framework was developed to describe the thermomechanical behavior of SMEC. The model is phenomenological, although inspired by micromechanical considerations of load transfer between the matrix and fiber phases of a composite system. It treats the matrix as an elastomer and the fibers as a complex solid that itself is an aggregate of melt and crystal phases that evolve from one to the other during a temperature change. As such, the composite consists of an elastomer reinforced by a soft liquid at high temperature and a stiff solid at low temperature. The model includes a kinetic description of the non-isothermal crystallization and melting of the fibers during a temperature change. As the fibers transform from melt to crystal during cooling it is assumed that new crystals are formed in an undeformed state, which requires careful tracking of the kinematics of the evolving phases which comes at a significant computational cost. In order to improve the computational efficiency, an effective phase model (EPM) is adopted to treat the evolving crystal phases as an effective medium. A suite of careful thermomechanical experiments with a SMEC was carried out to calibrate various model parameters, and then to demonstrate the ability of the model to accurately capture the shape memory behavior of the SMEC system during complex thermomechanical loading scenarios. The model also identifies the effects of microstructural design parameters such as the fiber volume fraction.

Quantum Hooke's Law to classify pulse laser induced ultrafast melting

DOE PAGES

Hu, Hao; Ding, Hepeng; Liu, Feng

2015-02-03

Ultrafast crystal-to-liquid phase transition induced by femtosecond pulse laser excitation is an interesting material's behavior manifesting the complexity of light-matter interaction. There exist two types of such phase transitions: one occurs at a time scale shorter than a picosecond via a nonthermal process mediated by electron-hole plasma formation; the other at a longer time scale via a thermal melting process mediated by electron-phonon interaction. However, it remains unclear what material would undergo which process and why? Here, by exploiting the property of quantum electronic stress (QES) governed by quantum Hooke's law, we classify the transitions by two distinct classes ofmore » materials: the faster nonthermal process can only occur in materials like ice having an anomalous phase diagram characterized with dT m/dP < 0, where T m is the melting temperature and P is pressure, above a high threshold laser fluence; while the slower thermal process may occur in all materials. Especially, the nonthermal transition is shown to be induced by the QES, acting like a negative internal pressure, which drives the crystal into a “super pressing” state to spontaneously transform into a higher-density liquid phase. Our findings significantly advance fundamental understanding of ultrafast crystal-to-liquid phase transitions, enabling quantitative a priori predictions.« less

Quantum Hooke's Law to Classify Pulse Laser Induced Ultrafast Melting

NASA Astrophysics Data System (ADS)

Hu, Hao; Ding, Hepeng; Liu, Feng

2015-02-01

Ultrafast crystal-to-liquid phase transition induced by femtosecond pulse laser excitation is an interesting material's behavior manifesting the complexity of light-matter interaction. There exist two types of such phase transitions: one occurs at a time scale shorter than a picosecond via a nonthermal process mediated by electron-hole plasma formation; the other at a longer time scale via a thermal melting process mediated by electron-phonon interaction. However, it remains unclear what material would undergo which process and why? Here, by exploiting the property of quantum electronic stress (QES) governed by quantum Hooke's law, we classify the transitions by two distinct classes of materials: the faster nonthermal process can only occur in materials like ice having an anomalous phase diagram characterized with dTm/dP < 0, where Tm is the melting temperature and P is pressure, above a high threshold laser fluence; while the slower thermal process may occur in all materials. Especially, the nonthermal transition is shown to be induced by the QES, acting like a negative internal pressure, which drives the crystal into a ``super pressing'' state to spontaneously transform into a higher-density liquid phase. Our findings significantly advance fundamental understanding of ultrafast crystal-to-liquid phase transitions, enabling quantitative a priori predictions.

Quantum Hooke's Law to Classify Pulse Laser Induced Ultrafast Melting

PubMed Central

Hu, Hao; Ding, Hepeng; Liu, Feng

2015-01-01

Ultrafast crystal-to-liquid phase transition induced by femtosecond pulse laser excitation is an interesting material's behavior manifesting the complexity of light-matter interaction. There exist two types of such phase transitions: one occurs at a time scale shorter than a picosecond via a nonthermal process mediated by electron-hole plasma formation; the other at a longer time scale via a thermal melting process mediated by electron-phonon interaction. However, it remains unclear what material would undergo which process and why? Here, by exploiting the property of quantum electronic stress (QES) governed by quantum Hooke's law, we classify the transitions by two distinct classes of materials: the faster nonthermal process can only occur in materials like ice having an anomalous phase diagram characterized with dTm/dP < 0, where Tm is the melting temperature and P is pressure, above a high threshold laser fluence; while the slower thermal process may occur in all materials. Especially, the nonthermal transition is shown to be induced by the QES, acting like a negative internal pressure, which drives the crystal into a “super pressing” state to spontaneously transform into a higher-density liquid phase. Our findings significantly advance fundamental understanding of ultrafast crystal-to-liquid phase transitions, enabling quantitative a priori predictions. PMID:25645258

Quantum Hooke's law to classify pulse laser induced ultrafast melting.

PubMed

Hu, Hao; Ding, Hepeng; Liu, Feng

2015-02-03

Ultrafast crystal-to-liquid phase transition induced by femtosecond pulse laser excitation is an interesting material's behavior manifesting the complexity of light-matter interaction. There exist two types of such phase transitions: one occurs at a time scale shorter than a picosecond via a nonthermal process mediated by electron-hole plasma formation; the other at a longer time scale via a thermal melting process mediated by electron-phonon interaction. However, it remains unclear what material would undergo which process and why? Here, by exploiting the property of quantum electronic stress (QES) governed by quantum Hooke's law, we classify the transitions by two distinct classes of materials: the faster nonthermal process can only occur in materials like ice having an anomalous phase diagram characterized with dTm/dP < 0, where Tm is the melting temperature and P is pressure, above a high threshold laser fluence; while the slower thermal process may occur in all materials. Especially, the nonthermal transition is shown to be induced by the QES, acting like a negative internal pressure, which drives the crystal into a "super pressing" state to spontaneously transform into a higher-density liquid phase. Our findings significantly advance fundamental understanding of ultrafast crystal-to-liquid phase transitions, enabling quantitative a priori predictions.

Competition between Chaotic and Nonchaotic Phases in a Quadratically Coupled Sachdev-Ye-Kitaev Model.

PubMed

Chen, Xin; Fan, Ruihua; Chen, Yiming; Zhai, Hui; Zhang, Pengfei

2017-11-17

The Sachdev-Ye-Kitaev (SYK) model is a concrete solvable model to study non-Fermi liquid properties, holographic duality, and maximally chaotic behavior. In this work, we consider a generalization of the SYK model that contains two SYK models with a different number of Majorana modes coupled by quadratic terms. This model is also solvable, and the solution shows a zero-temperature quantum phase transition between two non-Fermi liquid chaotic phases. This phase transition is driven by tuning the ratio of two mode numbers, and a nonchaotic Fermi liquid sits at the critical point with an equal number of modes. At a finite temperature, the Fermi liquid phase expands to a finite regime. More intriguingly, a different non-Fermi liquid phase emerges at a finite temperature. We characterize the phase diagram in terms of the spectral function, the Lyapunov exponent, and the entropy. Our results illustrate a concrete example of the quantum phase transition and critical behavior between two non-Fermi liquid phases.

Spectrophotometric properties of materials observed by Pancam on the Mars Exploration Rovers: 2. Opportunity

USGS Publications Warehouse

Johnson, J. R.; Grundy, W.M.; Lemmon, M.T.; Bell, J.F.; Johnson, M.J.; Deen, R.; Arvidson, R. E.; Farrand, W. H.; Guinness, E.; Hayes, A.G.; Herkenhoff, K. E.; Seelos, F.; Soderblom, J.; Squyres, S.

2006-01-01

The Panoramic Camera (Pancam) on the Mars Exploration Rover Opportunity acquired visible/near-infrared multispectral observations of soils and rocks under varying viewing and illumination geometries that were modeled using radiative transfer theory to improve interpretations of the microphysical and surface scattering nature of materials in Meridiani Planum. Nearly 25,000 individual measurements were collected of rock and soil units identified by their color and morphologic properties over a wide range of phase angles (0-150??) at Eagle crater, in the surrounding plains, in Endurance crater, and in the plains between Endurance and Erebus craters through Sol 492. Corrections for diffuse skylight incorporated sky models based on observations of atmospheric opacity throughout the mission. Disparity maps created from Pancam stereo images allowed inclusion of local facet orientation estimates. Outcrop rocks overall exhibited the highest single scattering albedos (???0.9 at 753 nm), and most spherule-rich soils exhibited the lowest (???0.6 at 753 nm). Macroscopic roughness among outcrop rocks varied but was typically larger than spherule-rich soils. Data sets with sufficient phase angle coverage (resulting in well-constrained Hapke parameters) suggested that models using single-term and two-term Henyey-Greenstein phase functions exhibit a dominantly broad backscattering trend for most undisturbed spherule-rich soils. Rover tracks and other compressed soils exhibited forward scattering, while outcrop rocks were intermediate in their scattering behaviors. Some phase functions exhibited wavelength-dependent trends that may result from variations in thin deposits of airfall dust that occurred during the mission. Copyright 2006 by the American Geophysical Union.

Method and apparatus for probing relative volume fractions

DOEpatents

Jandrasits, Walter G.; Kikta, Thomas J.

1998-01-01

A relative volume fraction probe particularly for use in a multiphase fluid system includes two parallel conductive paths defining therebetween a sample zone within the system. A generating unit generates time varying electrical signals which are inserted into one of the two parallel conductive paths. A time domain reflectometer receives the time varying electrical signals returned by the second of the two parallel conductive paths and, responsive thereto, outputs a curve of impedance versus distance. An analysis unit then calculates the area under the curve, subtracts the calculated area from an area produced when the sample zone consists entirely of material of a first fluid phase, and divides this calculated difference by the difference between an area produced when the sample zone consists entirely of material of the first fluid phase and an area produced when the sample zone consists entirely of material of a second fluid phase. The result is the volume fraction.

Method and apparatus for probing relative volume fractions

DOEpatents

Jandrasits, W.G.; Kikta, T.J.

1998-03-17

A relative volume fraction probe particularly for use in a multiphase fluid system includes two parallel conductive paths defining therebetween a sample zone within the system. A generating unit generates time varying electrical signals which are inserted into one of the two parallel conductive paths. A time domain reflectometer receives the time varying electrical signals returned by the second of the two parallel conductive paths and, responsive thereto, outputs a curve of impedance versus distance. An analysis unit then calculates the area under the curve, subtracts the calculated area from an area produced when the sample zone consists entirely of material of a first fluid phase, and divides this calculated difference by the difference between an area produced when the sample zone consists entirely of material of the first fluid phase and an area produced when the sample zone consists entirely of material of a second fluid phase. The result is the volume fraction. 9 figs.

Direct manipulation of wave amplitude and phase through inverse design of isotropic media

NASA Astrophysics Data System (ADS)

Liu, Y.; Vial, B.; Horsley, S. A. R.; Philbin, T. G.; Hao, Y.

2017-07-01

In this article we propose a new design methodology allowing us to control both amplitude and phase of electromagnetic waves from a cylindrical incident wave. This results in isotropic materials and does not resort to transformation optics or its quasi-conformal approximations. Our method leads to two-dimensional isotropic, inhomogeneous material profiles of permittivity and permeability, to which a general class of scattering-free wave solutions arise. Our design is based on the separation of the complex wave solution into amplitude and phase. We give two types of examples to validate our methodology.

Numerical investigation on thermal behaviors of two-dimensional latent thermal energy storage with PCM and aluminum foam

NASA Astrophysics Data System (ADS)

Buonomo, B.; Ercole, D.; Manca, O.; Nardini, S.

2017-01-01

A numerical investigation on Latent Heat Thermal Energy Storage System (LHTESS) based on a phase change material (PCM) is accomplished. The PCM is a pure paraffin wax with a low thermal conductivity. An aluminum metal foam is employed to enhance the PCM thermal behaviors. The geometry is a vertical shell-and-tube LHTESS made with two concentric aluminum tubes. The internal surface of the hollow cylinder is assumed at a constant temperature above the melting temperature of the PCM to simulate the heat transfer from a hot fluid. The external surface is assumed adiabatic. The phase change of the PCM is modelled with the enthalpy porosity theory while the metal foam is considered as a porous media in Darcy-Forchheimer assumption and the Boussinesq approximation is employed. Local thermal non-equilibrium (LTNE) model is assumed. The results are compared in terms of melting time and temperature fields as a function of time for the charging and discharging phases for different porosities and an assigned pore per inch. Results show that the metal foam improves significantly the heat transfer in the LHTESS giving a faster phase change process with respect to pure PCM, reducing the melting time more than one order of magnitude.

Beyond the Alphabet Soup: Molecular Properties of Aerosol Components Influence Optics. (Invited)

NASA Astrophysics Data System (ADS)

Thompson, J. E.

2013-12-01

Components within atmospheric aerosols exhibit almost every imaginable model of chemical bonding and physical diversity. The materials run the spectrum from crystalline to amorphous, covalent to ionic, and have varying viscosities, phase, and hygroscopicity. This seminar will focus on the molecular properties of materials that influence the optical behavior of aerosols. Special focus will be placed on the polarizability of materials, hygroscopic growth, and particle phase.

Expanding the Capabilities of the JPL Electronic Nose for an International Space Station Technology Demonstration

NASA Technical Reports Server (NTRS)

Ryan, Margaret A.; Shevade, A. V.; Taylor, C. J.; Homer, M. L.; Jewell, A. D.; Kisor, A.; Manatt, K. S .; Yen, S. P. S.; Blanco, M.; Goddard, W. A., III

2006-01-01

An array-based sensing system based on polymer/carbon composite conductometric sensors is under development at JPL for use as an environmental monitor in the International Space Station. Sulfur dioxide has been added to the analyte set for this phase of development. Using molecular modeling techniques, the interaction energy between SO2 and polymer functional groups has been calculated, and polymers selected as potential SO2 sensors. Experiment has validated the model and two selected polymers have been shown to be promising materials for SO2 detection.

Automated design optimization of supersonic airplane wing structures under dynamic constraints

NASA Technical Reports Server (NTRS)

Fox, R. L.; Miura, H.; Rao, S. S.

1972-01-01

The problems of the preliminary and first level detail design of supersonic aircraft wings are stated as mathematical programs and solved using automated optimum design techniques. The problem is approached in two phases: the first is a simplified equivalent plate model in which the envelope, planform and structural parameters are varied to produce a design, the second is a finite element model with fixed configuration in which the material distribution is varied. Constraints include flutter, aeroelastically computed stresses and deflections, natural frequency and a variety of geometric limitations.

Second-harmonic diffraction from holographic volume grating.

PubMed

Nee, Tsu-Wei

2006-10-01

The full polarization property of holographic volume-grating enhanced second-harmonic diffraction (SHD) is investigated theoretically. The nonlinear coefficient is derived from a simple atomic model of the material. By using a simple volume-grating model, the SHD fields and Mueller matrices are first derived. The SHD phase-mismatching effect for a thick sample is analytically investigated. This theory is justified by fitting with published experimental SHD data of thin-film samples. The SHD of an existing polymethyl methacrylate (PMMA) holographic 2-mm-thick volume-grating sample is investigated. This sample has two strong coupling linear diffraction peaks and five SHD peaks. The splitting of SHD peaks is due to the phase-mismatching effect. The detector sensitivity and laser power needed to measure these peak signals are quantitatively estimated.

Porous and Phase Change Nanomaterials For Photonic Applications

DTIC Science & Technology

2014-08-28

two phase composite material can be considered as a single effective medium with a characteristic dielectric constant that is a weighted average of...reported that a phase transition could be trig- gered by electrical stimuli using a short current pulse to heat the material past the critical 12 29...in effective index, or phase ∆φ . When placed inside an optical cavity, such as an ultra-compact micro -ring resonator (R = 1.5 µm, Fig. 5.1.b), a short

An Overview of Mesoscale Modeling Software for Energetic Materials Research

DTIC Science & Technology

2010-03-01

12 2.9 Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ...13 Table 10. LAMMPS summary...extensive reviews, lectures and workshops are available on multiscale modeling of materials applications (76-78). • Multi-phase mixtures of

Finite size effects in phase transformation kinetics in thin films and surface layers

NASA Astrophysics Data System (ADS)

Trofimov, Vladimir I.; Trofimov, Ilya V.; Kim, Jong-Il

2004-02-01

In studies of phase transformation kinetics in thin films, e.g. crystallization of amorphous films, until recent time is widely used familiar Kolmogorov-Johnson-Mehl-Avrami (KJMA) statistical model of crystallization despite it is applicable only to an infinite medium. In this paper a model of transformation kinetics in thin films based on a concept of the survival probability for randomly chosen point during transformation process is presented. Two model versions: volume induced transformation (VIT) when the second-phase grains nucleate over a whole film volume and surface induced transformation (SIT) when they form on an interface with two nucleation mode: instantaneous nucleation at transformation onset and continuous one during all the process are studied. At VIT-process due to the finite film thickness effects the transformation profile has a maximum in a film middle, whereas that of the grains population reaches a minimum inhere, the grains density is always higher than in a volume material, and the thinner film the slower it transforms. The transformation kinetics in a thin film obeys a generalized KJMA equation with parameters depending on a film thickness and in limiting cases of extremely thin and thick film it reduces to classical KJMA equation for 2D- and 3D-system, respectively.

Multimaterial topology optimization of contact problems using phase field regularization

NASA Astrophysics Data System (ADS)

Myśliński, Andrzej

2018-01-01

The numerical method to solve multimaterial topology optimization problems for elastic bodies in unilateral contact with Tresca friction is developed in the paper. The displacement of the elastic body in contact is governed by elliptic equation with inequality boundary conditions. The body is assumed to consists from more than two distinct isotropic elastic materials. The materials distribution function is chosen as the design variable. Since high contact stress appears during the contact phenomenon the aim of the structural optimization problem is to find such topology of the domain occupied by the body that the normal contact stress along the boundary of the body is minimized. The original cost functional is regularized using the multiphase volume constrained Ginzburg-Landau energy functional rather than the perimeter functional. The first order necessary optimality condition is recalled and used to formulate the generalized gradient flow equations of Allen-Cahn type. The optimal topology is obtained as the steady state of the phase transition governed by the generalized Allen-Cahn equation. As the interface width parameter tends to zero the transition of the phase field model to the level set model is studied. The optimization problem is solved numerically using the operator splitting approach combined with the projection gradient method. Numerical examples confirming the applicability of the proposed method are provided and discussed.

Multi-scale Material Parameter Identification Using LS-DYNA® and LS-OPT®

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stander, Nielen; Basudhar, Anirban; Basu, Ushnish

2015-09-14

Ever-tightening regulations on fuel economy, and the likely future regulation of carbon emissions, demand persistent innovation in vehicle design to reduce vehicle mass. Classical methods for computational mass reduction include sizing, shape and topology optimization. One of the few remaining options for weight reduction can be found in materials engineering and material design optimization. Apart from considering different types of materials, by adding material diversity and composite materials, an appealing option in automotive design is to engineer steel alloys for the purpose of reducing plate thickness while retaining sufficient strength and ductility required for durability and safety. A project tomore » develop computational material models for advanced high strength steel is currently being executed under the auspices of the United States Automotive Materials Partnership (USAMP) funded by the US Department of Energy. Under this program, new Third Generation Advanced High Strength Steel (i.e., 3GAHSS) are being designed, tested and integrated with the remaining design variables of a benchmark vehicle Finite Element model. The objectives of the project are to integrate atomistic, microstructural, forming and performance models to create an integrated computational materials engineering (ICME) toolkit for 3GAHSS. The mechanical properties of Advanced High Strength Steels (AHSS) are controlled by many factors, including phase composition and distribution in the overall microstructure, volume fraction, size and morphology of phase constituents as well as stability of the metastable retained austenite phase. The complex phase transformation and deformation mechanisms in these steels make the well-established traditional techniques obsolete, and a multi-scale microstructure-based modeling approach following the ICME [0]strategy was therefore chosen in this project. Multi-scale modeling as a major area of research and development is an outgrowth of the Comprehensive Test Ban Treaty of 1996 which banned surface testing of nuclear devices [1]. This had the effect that experimental work was reduced from large scale tests to multiscale experiments to provide material models with validation at different length scales. In the subsequent years industry realized that multi-scale modeling and simulation-based design were transferable to the design optimization of any structural system. Horstemeyer [1] lists a number of advantages of the use of multiscale modeling. Among these are: the reduction of product development time by alleviating costly trial-and-error iterations as well as the reduction of product costs through innovations in material, product and process designs. Multi-scale modeling can reduce the number of costly large scale experiments and can increase product quality by providing more accurate predictions. Research tends to be focussed on each particular length scale, which enhances accuracy in the long term. This paper serves as an introduction to the LS-OPT and LS-DYNA methodology for multi-scale modeling. It mainly focuses on an approach to integrate material identification using material models of different length scales. As an example, a multi-scale material identification strategy, consisting of a Crystal Plasticity (CP) material model and a homogenized State Variable (SV) model, is discussed and the parameter identification of the individual material models of different length scales is demonstrated. The paper concludes with thoughts on integrating the multi-scale methodology into the overall vehicle design.« less

Composite Overwrapped Pressure Vessels (COPV) Stress Rupture Test: Part 2. Part 2

NASA Technical Reports Server (NTRS)

Russell, Richard; Flynn, Howard; Forth, Scott; Greene, Nathanael; Kezirian, Michael; Varanauski, Don; Leifeste, Mark; Yoder, Tommy; Woodworth, Warren

2010-01-01

One of the major concerns for the aging Space Shuttle fleet is the stress rupture life of composite overwrapped pressure vessels (COPVs). Stress rupture life of a COPY has been defined as the minimum time during which the composite maintains structural integrity considering the combined effects of stress levels and time. To assist in the evaluation of the aging COPVs in the Orbiter fleet an analytical reliability model was developed. The actual data used to construct this model was from testing of COPVs constructed of similar, but not exactly same materials and pressure cycles as used on Orbiter vessels. Since no actual Orbiter COPV stress rupture data exists the Space Shuttle Program decided to run a stress rupture test to compare to model predictions. Due to availability of spares, the testing was unfortunately limited to one 40" vessel. The stress rupture test was performed at maximum operating pressure at an elevated temperature to accelerate aging. The test was performed in two phases. The first phase, 130 F, a moderately accelerated test designed to achieve the midpoint of the model predicted point reliability. A more aggressive second phase, performed at 160 F, was designed to determine if the test article will exceed the 95% confidence interval ofthe model. In phase 3, the vessel pressure was increased to above maximum operating pressure while maintaining the phase 2 temperature. After reaching enough effectives hours to reach the 99.99% confidence level of the model phase 4 testing began when the temperature was increased to greater than 170 F. The vessel was maintained at phase 4 conditions until it failed after over 3 million effect hours. This paper will discuss the results of this test, it's implications and possible follow-on testing.

Vehicle Lightweighting: Mass Reduction Spectrum Analysis and Process Cost Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mascarin, Anthony; Hannibal, Ted; Raghunathan, Anand

2016-03-01

The U.S. Department of Energy’s Vehicle Technologies Office, Materials area commissioned a study to model and assess manufacturing economics of alternative design and production strategies for a series of lightweight vehicle concepts. In the first two phases of this effort examined combinations of strategies aimed at achieving strategic targets of 40% and a 45% mass reduction relative to a standard North American midsize passenger sedan at an effective cost of $3.42 per pound (lb) saved. These results have been reported in the Idaho National Laboratory report INL/EXT-14-33863 entitled Vehicle Lightweighting: 40% and 45% Weight Savings Analysis: Technical Cost Modeling formore » Vehicle Lightweighting published in March 2015. The data for these strategies were drawn from many sources, including Lotus Engineering Limited and FEV, Inc. lightweighting studies, U.S. Department of Energy-funded Vehma International of America, Inc./Ford Motor Company Multi-Material Lightweight Prototype Vehicle Demonstration Project, the Aluminum Association Transportation Group, many United States Council for Automotive Research’s/United States Automotive Materials Partnership LLC lightweight materials programs, and IBIS Associates, Inc.’s decades of experience in automotive lightweighting and materials substitution analyses.« less

Heat storage in alloy transformations

NASA Technical Reports Server (NTRS)

Birchenall, C. E.; Gueceri, S. I.; Farkas, D.; Labdon, M. B.; Nagaswami, N.; Pregger, B.

1981-01-01

The feasibility of using metal alloys as thermal energy storage media was determined. The following major elements were studied: (1) identification of congruently transforming alloys and thermochemical property measurements; (2) development of a precise and convenient method for measuring volume change during phase transformation and thermal expansion coefficients; (3) development of a numerical modeling routine for calculating heat flow in cylindrical heat exchangers containing phase change materials; and (4) identification of materials that could be used to contain the metal alloys. Several eutectic alloys and ternary intermetallic phases were determined. A method employing X-ray absorption techniques was developed to determine the coefficients of thermal expansion of both the solid and liquid phases and the volume change during phase transformation from data obtained during one continuous experimental test. The method and apparatus are discussed and the experimental results are presented. The development of the numerical modeling method is presented and results are discussed for both salt and metal alloy phase change media.

SPME-Based Ca-History Method for Measuring SVOC Diffusion Coefficients in Clothing Material.

PubMed

Cao, Jianping; Liu, Ningrui; Zhang, Yinping

2017-08-15

Clothes play an important role in dermal exposure to indoor semivolatile organic compounds (SVOCs). The diffusion coefficient of SVOCs in clothing material (D m ) is essential for estimating SVOC sorption by clothing material and subsequent dermal exposure to SVOCs. However, few studies have reported the measured D m for clothing materials. In this paper, we present the solid-phase microextraction (SPME) based C a -history method. To the best of our knowledge, this is the first try to measure D m with known relative standard deviation (RSD). A thin sealed chamber is formed by a circular ring and two pieces of flat SVOC source materials that are tightly covered by the targeted clothing materials. D m is obtained by applying an SVOC mass transfer model in the chamber to the history of gas-phase SVOC concentrations (C a ) in the chamber measured by SPME. D m 's of three SVOCs, di-iso-butyl phthalate (DiBP), di-n-butyl phthalate (DnBP), and tris(1-chloro-2-propyl) phosphate (TCPP), in a cotton T-shirt can be obtained within 16 days, with RSD less than 3%. This study should prove useful for measuring SVOC D m in various sink materials. Further studies are expected to facilitate application of this method and investigate the effects of temperature, relative humidity, and clothing material on D m .

A similarity score-based two-phase heuristic approach to solve the dynamic cellular facility layout for manufacturing systems

NASA Astrophysics Data System (ADS)

Kumar, Ravi; Singh, Surya Prakash

2017-11-01

The dynamic cellular facility layout problem (DCFLP) is a well-known NP-hard problem. It has been estimated that the efficient design of DCFLP reduces the manufacturing cost of products by maintaining the minimum material flow among all machines in all cells, as the material flow contributes around 10-30% of the total product cost. However, being NP hard, solving the DCFLP optimally is very difficult in reasonable time. Therefore, this article proposes a novel similarity score-based two-phase heuristic approach to solve the DCFLP optimally considering multiple products in multiple times to be manufactured in the manufacturing layout. In the first phase of the proposed heuristic, a machine-cell cluster is created based on similarity scores between machines. This is provided as an input to the second phase to minimize inter/intracell material handling costs and rearrangement costs over the entire planning period. The solution methodology of the proposed approach is demonstrated. To show the efficiency of the two-phase heuristic approach, 21 instances are generated and solved using the optimization software package LINGO. The results show that the proposed approach can optimally solve the DCFLP in reasonable time.

Modeling pH-zone refining countercurrent chromatography: a dynamic approach.

PubMed

Kotland, Alexis; Chollet, Sébastien; Autret, Jean-Marie; Diard, Catherine; Marchal, Luc; Renault, Jean-Hugues

2015-04-24

A model based on mass transfer resistances and acid-base equilibriums at the liquid-liquid interface was developed for the pH-zone refining mode when it is used in countercurrent chromatography (CCC). The binary separation of catharanthine and vindoline, two alkaloids used as starting material for the semi-synthesis of chemotherapy drugs, was chosen for the model validation. Toluene/CH3CN/water (4/1/5, v/v/v) was selected as biphasic solvent system. First, hydrodynamics and mass transfer were studied by using chemical tracers. Trypan blue only present in the aqueous phase allowed the determination of the parameters τextra and Pe for hydrodynamic characterization whereas acetone, which partitioned between the two phases, allowed the determination of the transfer parameter k0a. It was shown that mass transfer was improved by increasing both flow rate and rotational speed, which is consistent with the observed mobile phase dispersion. Then, the different transfer parameters of the model (i.e. the local transfer coefficient for the different species involved in the process) were determined by fitting experimental concentration profiles. The model accurately predicted both equilibrium and dynamics factors (i.e. local mass transfer coefficients and acid-base equilibrium constant) variation with the CCC operating conditions (cell number, flow rate, rotational speed and thus stationary phase retention). The initial hypotheses (the acid-base reactions occurs instantaneously at the interface and the process is mainly governed by mass transfer) are thus validated. Finally, the model was used as a tool for catharanthine and vindoline separation prediction in the whole experimental domain that corresponded to a flow rate between 20 and 60 mL/min and rotational speeds from 900 and 2100 rotation per minutes. Copyright © 2015 Elsevier B.V. All rights reserved.