Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations

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

Hajilar, Shahin, E-mail: shajilar@iastate.edu; Shafei, Behrouz, E-mail: shafei@iastate.edu

The structural, thermal, and mechanical properties of portlandite, the primary solid phase of ordinary hydrated cement paste, are investigated using the molecular dynamics method. To understand the effects of temperature on the structural properties of portlandite, the coefficients of thermal expansion of portlandite are determined in the current study and validated with what reported from the experimental tests. The atomic structure of portlandite equilibrated at various temperatures is then subjected to uniaxial tensile strains in the three orthogonal directions and the stress-strain curves are developed. Based on the obtained results, the effect of the direction of straining on the mechanicalmore » properties of portlandite is investigated in detail. Structural damage analysis is performed to reveal the failure mechanisms in different directions. The energies of the fractured surfaces are calculated in different directions and compared to those of the ideal surfaces available in the literature. The key mechanical properties, including tensile strength, Young's modulus, and fracture strain, are extracted from the stress-strain curves. The sensitivity of the obtained mechanical properties to temperature and strain rate is then explored in a systematic way. This leads to valuable information on how the structural and mechanical properties of portlandite are affected under various exposure conditions and loading rates. - Graphical abstract: Fracture mechanism of portlandite under uniaxial strain in the z-direction. - Highlights: • The structural, thermal, and mechanical properties of portlandite are investigated. • The coefficients of thermal expansion are determined. • The stress-strain relationships are studied in three orthogonal directions. • The effects of temperature and strain rate on mechanical properties are examined. • The plastic energy required for fracture in the crystalline structure is reported.« less

Structural analysis and corrosion studies on an ISO 5832-9 biomedical alloy with TiO2 sol-gel layers.

PubMed

Burnat, B; Dercz, G; Blaszczyk, T

2014-03-01

The aim of this study was to demonstrate the relationship between the structural and corrosion properties of an ISO 5832-9 biomedical alloy modified with titanium dioxide (TiO2) layers. These layers were obtained via the sol-gel method by acid-catalyzed hydrolysis of titanium isopropoxide in isopropanol solution. To obtain TiO2 layers with different structural properties, the coated samples were annealed at temperatures of 200, 300, 400, 450, 500, 600 and 800 °C for 2 h. For all the prepared samples, accelerated corrosion measurements were performed in Tyrode's physiological solution using electrochemical methods. The most important corrosion parameters were determined: corrosion potential, polarization resistance, corrosion rate, breakdown and repassivation potentials. Corrosion damage was analyzed using scanning electron microscopy. Structural analysis was carried out for selected TiO2 coatings annealed at 200, 400, 600 and 800 °C. In addition, the morphology, chemical composition, crystallinity, thickness and density of the deposited TiO2 layers were determined using suitable electron and X-ray measurement methods. It was shown that the structure and character of interactions between substrate and deposited TiO2 layers depended on annealing temperature. All the obtained TiO2 coatings exhibit anticorrosion properties, but these properties are related to the crystalline structure and character of substrate-layer interaction. From the point of view of corrosion, the best TiO2 sol-gel coatings for stainless steel intended for biomedical applications seem to be those obtained at 400 °C.

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

Sandoval-Paz, M.G., E-mail: myrnasandoval@udec.cl; Rodríguez, C.A.; Porcile-Saavedra, P.F.

Copper (I) selenide thin films with orthorhombic and cubic structure were deposited on glass substrates by using the chemical bath deposition technique. The effects of the solution pH on the films growth and subsequently the structural, optical and electrical properties of the films were studied. Films with orthorhombic structure were obtained from baths wherein both metal complex and hydroxide coexist; while films with cubic structure were obtained from baths where the metal hydroxide there is no present. The structural modifications are accompanied by changes in bandgap energy, morphology and electrical resistivity of the films. - Graphical abstract: “Study of themore » crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution” by M. G. Sandoval-Paz, C. A. Rodríguez, P. F. Porcile-Saavedra, C. Trejo-Cruz. Display Omitted - Highlights: • Copper (I) selenide thin films were obtained by chemical bath deposition. • Orthorhombic to cubic phase change was induced by varying the reaction solution pH. • Orthorhombic phase is obtained mainly from a hydroxides cluster mechanism. • Cubic phase is obtained mainly from an ion by ion mechanism. • Structural, optical and electrical properties are presented as a function of pH.« less

Structure and Properties of Sio2 Nanopowder Obtained From High-Silica Raw Materials by Plasma Method

NASA Astrophysics Data System (ADS)

Kosmachev, P. V.; Vlasov, V. A.; Skripnikova, N. K.

2017-06-01

The paper presents a plasma-assisted generation of nanodisperse powder obtained from diatomite, a natural high-silica material. The structure and properties of the obtained material are investigated using the transmission electron microscopy, energy dispersive X-Ray spectroscopy, infrared and X-ray photoelectron spectroscopies, and Brunauer-Emmett-Teller method. It is clearly shown that the obtained SiO2 nanoparticles are spherical, polydisperse and represented in the form of agglomerates. The specific surface of this nanopowder is 32 m2/g. Thermodynamic modeling of the plasma-assisted process is used to obtain the equilibrium compositions of condensed and gaseous reaction products. The plasma process is performed within the 300-5000 K temperature range.

Engineering the electronic structure of graphene superlattices via Fermi velocity modulation

NASA Astrophysics Data System (ADS)

Lima, Jonas R. F.

2017-01-01

Graphene superlattices have attracted much research interest in the last years, since it is possible to manipulate the electronic properties of graphene in these structures. It has been verified that extra Dirac points appear in the electronic structure of the system. The electronic structure in the vicinity of these points has been studied for a gapless and gapped graphene superlattice and for a graphene superlattice with a spatially modulated energy gap. In each case a different behavior was obtained. In this work we show that via Fermi velocity engineering it is possible to tune the electronic properties of a graphene superlattice to match all the previous cases studied. We also obtained new features of the system never observed before, reveling that the electronic structure of graphene is very sensitive to the modulation of the Fermi velocity. The results obtained here are relevant for the development of novel graphene-based electronic devices.

Thermoplastic polyurethane/graphene nanocomposites: The effect of graphene oxide on physical properties

NASA Astrophysics Data System (ADS)

Russo, P.; Acierno, D.; Capezzuto, F.; Buonocore, G. G.; Di Maio, L.; Lavorgna, M.

2015-12-01

Thermoplastic polyurethanes (TPUs) have been widely used for a variety of applications such as fibers, coating, adhesives, and biomedical items because of their melt processability and versatile properties essentially related to their intrinsic two-phase segmented structure. However, their low stiffness and tensile strength as well as their weak barrier properties still limit their use. Currently, improvements of functional properties of plastics are usually obtained by the inclusion of nanofillers which, in this case, should be able to modify the segregated hard/soft domains of TPU matrix. In this frame, noteworthy results have been already achieved by using carbon based fillers as carbon nanotubes, graphene, graphene oxide, carbon nanofibers and so on. In this frame, this research was focused on blown films based on TPU composites including 0.2%, 0.5% and 1% of a commercial graphene oxide (GO). These latter were obtained according to a two-step procedure: a co-solvent methodology to obtain a concentrated TPU/graphene master followed by a dilution with the neat TPU matrix by extrusion melt compounding. Film samples were analyzed in terms of thermal, structural and barrier properties. Preliminary results indicated structural modifications of the TPU matrix as a result of the GO included with consequent influences on the water vapor barrier properties.

Multi-layer structures with thermal and acoustic properties for building rehabilitation

NASA Astrophysics Data System (ADS)

Bessa, J.; Mota, C.; Cunha, F.; Merino, F.; Fangueiro, R.

2017-10-01

This work compares the use of different sustainable materials in the design of multilayer structures for the rehabilitation of buildings in terms of thermal and acoustic properties. These structures were obtained by compression moulding and thermal and acoustic tests were further carried out for the quantification of the respective insulation properties of composite materials obtained. The experimental results show that the use of polyurethane (PUR) foams and jute fabric reinforcing biocomposites promotes interesting properties of thermal and acoustic insulation. A multi-layer structure composed by PUR foam on the intermediate layer revealed thermal resistances until 0.272 m2 K W-1. On the other hand, the use of jute fabric reinforcing biocomposites on exterior layer promoted a noise reduction at 500 Hz until 8.3 dB. These results allow to conclude that the use of PUR foams and jute fabric reinforcing biocomposites can be used successfully in rehabilitation of buildings, when the thermal and acoustic insulation is looked for.

Structural and optical properties of Na-doped ZnO films

NASA Astrophysics Data System (ADS)

Akcan, D.; Gungor, A.; Arda, L.

2018-06-01

Zn1-xNaxO (x = 0.0-0.05) solutions have been synthesized by the sol-gel technique using Zinc acetate dihydrate and Sodium acetate which were dissolved into solvent and chelating agent. Na-doped ZnO nanoparticles were obtained from solutions to find phase and crystal structure. Na-doped ZnO films have been deposited onto glass substrate by using sol-gel dip coating system. The effects of dopant concentration on the structure, morphology, and optical properties of Na-doped ZnO thin films deposited on glass substrate are investigated. Characterization of Zn1-xNaxO nanoparticles and thin films are examined using differential thermal analysis (DTA)/thermogravimetric analysis (TGA), Scanning electron microscope (SEM) and X-Ray diffractometer (XRD). Optical properties of Zn1-xNaxO thin films were obtained by using PG Instruments UV-Vis-NIR spectrophotometer in 190-1100 nm range. The structure, morphology, and optical properties of thin films are presented.

Computational study of hydroxyapatite structures, properties and defects

NASA Astrophysics Data System (ADS)

Bystrov, V. S.; Coutinho, J.; Bystrova, A. V.; Dekhtyar, Yu D.; Pullar, R. C.; Poronin, A.; Palcevskis, E.; Dindune, A.; Alkan, B.; Durucan, C.; Paramonova, E. V.

2015-03-01

Hydroxyapatite (HAp) was studied from a first principle approach using the local density approximation (LDA) method in AIMPRO code, in combination with various quantum mechanical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data obtained were used for studies of HAp structures, the physical properties of HAp (density of electronic states—DOS, bulk modulus etc) and defects in HAp. Computed data confirmed that HAp can co-exist in different phases—hexagonal and monoclinic. Ordered monoclinic structures, which could reveal piezoelectric properties, are of special interest. The data obtained allow us to characterize the properties of the following defects in HAp: O, H and OH vacancies; H and OH interstitials; substitutions of Ca by Mg, Sr, Mn or Se, and P by Si. These properties reveal the appearance of additional energy levels inside the forbidden zone, shifts of the top of the valence band or the bottom of the conduction band, and subsequent changes in the width of the forbidden zone. The data computed are compared with other known data, both calculated and experimental, such as alteration of the electron work functions under different influences of various defects and treatments, obtained by photoelectron emission. The obtained data are very useful, and there is an urgent need for such analysis of modified HAp interactions with living cells and tissues, improvement of implant techniques and development of new nanomedical applications.

Structure and properties of fixed joints formed by ultrasonic-assisted friction-stir welding

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

Fortuna, S. V., E-mail: s-fortuna@ispms.ru; Ivanov, K. V., E-mail: ikv@ispms.ru; Eliseev, A. A., E-mail: alan@ispms.ru

2015-10-27

This paper deals with structure and properties of aluminum alloy 7475 and its joints obtained by friction stir welding including under ultrasonic action. Microhardness measurements show that ultrasonic action increases strength properties of the joints. Optical and transmission electron microscopy reveals that this effect is related to the precipitation of tertiary coherent S-and T-phase particles.

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Tanış, Emine; Babur Sas, Emine; Kurban, Mustafa; Kurt, Mustafa

2018-02-01

The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester (4FPBAPE) molecule were performed in this work. 1H, 13C NMR and UV-Vis spectra were tested in dimethyl sulfoxide (DMSO). The structural, spectroscopic properties and energies of 4FPBAPE were obtained for two potential conformers from density functional theory (DFT) with B3LYP/6-311G (d, p) and CAM-B3LYP/6-311G (d, p) basis sets. The optimal geometry of those structures was obtained according to the position of oxygen atom upon determining the scan coordinates for each conformation. The most stable conformer was found as the A2 form. The fundamental vibrations were determined based on optimized structure in terms of total energy distribution. Electronic properties such as oscillator strength, wavelength, excitation energy, HOMO, LUMO and molecular electrostatic potential and structural properties such as radial distribution functions (RDF) and probability density depending on coordination number are presented. Theoretical results of 4-FPBAPE spectra were found to be compatible with observed spectra.

Effects of C3+ ion irradiation on structural, electrical and magnetic properties of Ni nanotubes

NASA Astrophysics Data System (ADS)

Shlimas, D. I.; Kozlovskiy, A. L.; Zdorovets, M. V.; Kadyrzhanov, K. K.; Uglov, V. V.; Kenzhina, I. E.; Shumskaya, E. E.; Kaniukov, E. Y.

2018-03-01

Ion irradiation is an attractive method for obtaining nanostructures that can be used under extreme conditions. Also, it is possible to control the technological process that allows obtaining nanomaterials with new properties at ion irradiation. In this paper, we study the effect of irradiation with 28 MeV C3+ ions and fluences up to 5 × 1011 cm-2 on the structure and properties of template-synthesized nickel nanotubes with a length of 12 μm, with diameters of 400 nm, and a wall thickness of 100 nm. It is demonstrated that the main factor influencing the degradation of nanostructures under irradiation in PET template is the processes of mixing the material of nanostructures with the surrounding polymer. The influence of irradiation with various fluences on the crystal structure, electrical and magnetic properties of nickel nanotubes is studied.

Photonic Resins: Designing Optical Appearance via Block Copolymer Self-Assembly.

PubMed

Song, Dong-Po; Jacucci, Gianni; Dundar, Feyza; Naik, Aditi; Fei, Hua-Feng; Vignolini, Silvia; Watkins, James J

2018-03-27

Despite a huge variety of methodologies having been proposed to produce photonic structures by self-assembly, the lack of an effective fabrication approach has hindered their practical uses. These approaches are typically limited by the poor control in both optical and mechanical properties. Here we report photonic thermosetting polymeric resins obtained through brush block copolymer (BBCP) self-assembly. We demonstrate that the control of the interplay between order and disorder in the obtained photonic structure offers a powerful tool box for designing the optical appearance of the polymer resins in terms of reflected wavelength and scattering properties. The obtained materials exhibit excellent mechanical properties with hardness up to 172 MPa and Young's modulus over 2.9 GPa, indicating great potential for practical uses as photonic coatings on a variety of surfaces.

Determination of HART I Blade Structural Properties by Laboratory Testing

NASA Technical Reports Server (NTRS)

Jung, Sung N.; Lau, Benton H.

2012-01-01

The structural properties of higher harmonic Aeroacoustic Rotor Test (HART I) blades were measured using the original set of blades tested in the German-dutch wind tunnel (DNW) in 1994. the measurements include bending and torsion stiffness, geometric offsets, and mass and inertia properties of the blade. the measured properties were compared to the estimated values obtained initially from the blade manufacturer. The previously estimated blade properties showed consistently higher stiffness, up to 30 percent for the flap bending in the blade inboard root section.

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.

Natural cellulose fibers from switchgrass with tensile properties similar to cotton and linen.

PubMed

Reddy, Narendra; Yang, Yiqi

2007-08-01

We report the production and characteristics of natural cellulose fibers obtained from the leaves and stems of switchgrass. In this paper, the composition, structure and properties of fibers obtained from the leaves and stem of switchgrass have been studied in comparison to the common natural cellulose fibers, such as cotton, linen and kenaf. The leaves and stems of switchgrass have tensile properties intriguingly similar to that of linen and cotton, respectively. Fibers were obtained from the leaves and stems of switchgrass using a simple alkaline extraction and the structure and properties of the fibers were studied. Fibers obtained from switchgrass leaves have crystallinity of 51%, breaking tenacity of 5.5 g per denier (715 MPa) and breaking elongation of 2.2% whereas the corresponding values for fibers obtained from switchgrass stems are 46%, 2.7 g per denier and 6.8%, respectively. Switchgrass is a relatively easy to grow and high yield biomass crop that can be source to partially substitute the natural and synthetic fibers currently in use. We hope that this research will stimulate interests in using switchgrass as a novel fiber crop in addition to being promoted as a potential source for biofuels. (c) 2007 Wiley Periodicals, Inc.

Photonic Resins: Designing Optical Appearance via Block Copolymer Self-Assembly

PubMed Central

2018-01-01

Despite a huge variety of methodologies having been proposed to produce photonic structures by self-assembly, the lack of an effective fabrication approach has hindered their practical uses. These approaches are typically limited by the poor control in both optical and mechanical properties. Here we report photonic thermosetting polymeric resins obtained through brush block copolymer (BBCP) self-assembly. We demonstrate that the control of the interplay between order and disorder in the obtained photonic structure offers a powerful tool box for designing the optical appearance of the polymer resins in terms of reflected wavelength and scattering properties. The obtained materials exhibit excellent mechanical properties with hardness up to 172 MPa and Young’s modulus over 2.9 GPa, indicating great potential for practical uses as photonic coatings on a variety of surfaces. PMID:29681653

Investigation of the influence of vanadium, iron and nickel dopants on the morphology, and crystal structure and photocatalytic properties of titanium dioxide based nanopowders.

PubMed

Shao, Godlisten N; Jeon, Sun-Jeong; Haider, M Salman; Abbass, Nadir; Kim, Hee Taik

2016-07-15

Photoactive V, Fe and Ni doped TiO2 (M-TiO2) nanopowders were synthesized by a modified two-step sol-gel process in the absence of additives. Titanium oxychloride, which is a rarely-used TiO2 precursor was used to yield M-TiO2 photocatalysts with preferential photochemical performance in the presence of natural solar irradiation. The obtained samples were calcined at different calcination temperatures ranging from 450 to 800°C to evaluate the influence of the sintering on the physicochemical properties. The properties of the obtained samples were examined by XRF, XRD, Raman spectroscopy, UV-visible DRS, XPS, nitrogen gas physisorption studies, SEM-EDAX and HRTEM analyses. Structural characterization of the samples revealed the incorporation of these transition metal element into TiO2. It was also depicted that the morphology, crystal structure, optical and photochemical properties of the obtained samples were largely dependent on the calcination temperature and the type of dopant used during the preparation process. The photochemical performance of the samples was investigated in the photodegradation of methylene blue in the presence of natural sunlight. The experimental results indicated that the VT600 sample possessed the highest activity due to its superior properties. This study provides a systematic preparation and selection of the precursor, dopant and calcination temperature that are suitable for the formation of TiO2-based heterogeneous photocatalysts with appealing morphology, crystal structure, optical and photochemical properties for myriad of applications. Copyright © 2016 Elsevier Inc. All rights reserved.

Ensemble modeling of very small ZnO nanoparticles.

PubMed

Niederdraenk, Franziska; Seufert, Knud; Stahl, Andreas; Bhalerao-Panajkar, Rohini S; Marathe, Sonali; Kulkarni, Sulabha K; Neder, Reinhard B; Kumpf, Christian

2011-01-14

The detailed structural characterization of nanoparticles is a very important issue since it enables a precise understanding of their electronic, optical and magnetic properties. Here we introduce a new method for modeling the structure of very small particles by means of powder X-ray diffraction. Using thioglycerol-capped ZnO nanoparticles with a diameter of less than 3 nm as an example we demonstrate that our ensemble modeling method is superior to standard XRD methods like, e.g., Rietveld refinement. Besides fundamental properties (size, anisotropic shape and atomic structure) more sophisticated properties like imperfections in the lattice, a size distribution as well as strain and relaxation effects in the particles and-in particular-at their surface (surface relaxation effects) can be obtained. Ensemble properties, i.e., distributions of the particle size and other properties, can also be investigated which makes this method superior to imaging techniques like (high resolution) transmission electron microscopy or atomic force microscopy, in particular for very small nanoparticles. For the particles under study an excellent agreement of calculated and experimental X-ray diffraction patterns could be obtained with an ensemble of anisotropic polyhedral particles of three dominant sizes, wurtzite structure and a significant relaxation of Zn atoms close to the surface.

Mechanical behavior of regular open-cell porous biomaterials made of diamond lattice unit cells.

PubMed

Ahmadi, S M; Campoli, G; Amin Yavari, S; Sajadi, B; Wauthle, R; Schrooten, J; Weinans, H; Zadpoor, A A

2014-06-01

Cellular structures with highly controlled micro-architectures are promising materials for orthopedic applications that require bone-substituting biomaterials or implants. The availability of additive manufacturing techniques has enabled manufacturing of biomaterials made of one or multiple types of unit cells. The diamond lattice unit cell is one of the relatively new types of unit cells that are used in manufacturing of regular porous biomaterials. As opposed to many other types of unit cells, there is currently no analytical solution that could be used for prediction of the mechanical properties of cellular structures made of the diamond lattice unit cells. In this paper, we present new analytical solutions and closed-form relationships for predicting the elastic modulus, Poisson׳s ratio, critical buckling load, and yield (plateau) stress of cellular structures made of the diamond lattice unit cell. The mechanical properties predicted using the analytical solutions are compared with those obtained using finite element models. A number of solid and porous titanium (Ti6Al4V) specimens were manufactured using selective laser melting. A series of experiments were then performed to determine the mechanical properties of the matrix material and cellular structures. The experimentally measured mechanical properties were compared with those obtained using analytical solutions and finite element (FE) models. It has been shown that, for small apparent density values, the mechanical properties obtained using analytical and numerical solutions are in agreement with each other and with experimental observations. The properties estimated using an analytical solution based on the Euler-Bernoulli theory markedly deviated from experimental results for large apparent density values. The mechanical properties estimated using FE models and another analytical solution based on the Timoshenko beam theory better matched the experimental observations. Copyright © 2014 Elsevier Ltd. All rights reserved.

Structural Properties and Estimation of Delay Systems. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Kwong, R. H. S.

1975-01-01

Two areas in the theory of delay systems were studied: structural properties and their applications to feedback control, and optimal linear and nonlinear estimation. The concepts of controllability, stabilizability, observability, and detectability were investigated. The property of pointwise degeneracy of linear time-invariant delay systems is considered. Necessary and sufficient conditions for three dimensional linear systems to be made pointwise degenerate by delay feedback were obtained, while sufficient conditions for this to be possible are given for higher dimensional linear systems. These results were applied to obtain solvability conditions for the minimum time output zeroing control problem by delay feedback. A representation theorem is given for conditional moment functionals of general nonlinear stochastic delay systems, and stochastic differential equations are derived for conditional moment functionals satisfying certain smoothness properties.

Effect of TMP variables upon structure and properties in ODS alloy HDA 8077 sheet. [ThermoMechanical Processing of Oxide Dispersion Strengthened nickel alloy

NASA Technical Reports Server (NTRS)

Rothman, M. F.; Tawancy, H. M.

1980-01-01

The effects of oxide content level and variations in thermomechanical processing upon the final structure and properties of HDA 8077 sheet have been systematically examined. It was found that creep strength and formability are substantially influenced by both oxide content and TMP schedule. Variations in creep properties obtained appear to correlate with observed microstructures.

Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

NASA Astrophysics Data System (ADS)

Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-04-01

Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

Effect of the aerated structure on selected properties of freeze-dried hydrocolloid gels

NASA Astrophysics Data System (ADS)

Ciurzyńska, Agnieszka; Lenart, Andrzej

2016-01-01

The ability to create diverse structures and studies on the effect of the aerated structure on selected properties with the use of freeze-dried gels may provide knowledge about the properties of dried foods. Such gels can be a basis for obtaining innovative food products. For the gel preparation, 3 types of hydrocolloids were used: low-methoxyl pectin, a mixture of xanthan gum and locust-bean gum, and a mixture of xanthan gum and guar gum. Gels were aerated for 3 and 7 min, frozen at a temperature of -45°C 2 h-1, and freeze-dried at a temperature of 30°C. For the samples obtained, structure, porosity, shrinkage, rehydration, and colour were investigated. It was shown that the type of the hydrocolloid and aeration time influence the structure of freeze-dried gels, which determines such properties of samples as porosity, shrinkage, density, rehydration, and colour. The bigger pores of low-methoxyl pectin gels undergo rehydration in the highest degree. The delicate and aerated structure of gels with the mixture of xanthan gum and locust-bean gum was damaged during freeze-drying and shrinkage exhibited the highest value. Small pores of samples with the mixture of xanthan gum and guar gum were responsible for the lower rehydration properties, but the highest porosity value contributed to the highest lightness value.

Structure and optical properties of silica-supported Ag-Au nanoparticles.

PubMed

Barreca, Davide; Gasparotto, Alberto; Maragno, Cinzia; Tondello, Eugenio; Gialanella, Stefano

2007-07-01

Bimetallic Ag-Au nanoparticles are synthesized by sequential deposition of Au and Ag on amorphous silica by Radio Frequency (RF)-sputtering under mild conditions. Specimens are thoroughly characterized by a multi-technique approach, aimed at investigating the system properties as a function of the Ag/Au content, as well as the evolution induced by ex-situ annealing under inert (N2) or reducing (4% H2/N2) atmospheres. The obtained results demonstrate the possibility to obtain Ag-Au alloyed nanoparticles with controllable size, shape, structure, and dispersion under mild conditions, so that the optical properties can be finely tuned as a function of the synthesis and thermal treatment conditions.

Preparation, Structural and Dielectric Properties of Solution Grown Polyvinyl Alcohol(PVA) Film

NASA Astrophysics Data System (ADS)

Nangia, Rakhi; Shukla, Neeraj K.; Sharma, Ambika

2017-08-01

Flexible dielectrics with high permittivity have been investigated extensively due to their applications in electronic industry. In this work, structural and electrical characteristics of polymer based film have been analysed. Poly vinyl alcohol (PVA) film was prepared by solution casting method. X-ray diffraction (XRD) characterization technique is used to investigate the structural properties. The semi-crystalline nature has been determined by the analysis of the obtained XRD pattern. Electrical properties of the synthesized film have been analysed from the C-V and I-V curves obtained at various frequencies and temperatures. Low conductivity values confirm the insulating behaviour of the film. However, it is found that conductivity increases with temperature. Also, the dielectric permittivity is found to be higher at lower frequencies and higher temperatures, that proves PVA to be an excellent dielectric material which can be used in interface electronics. Dielectric behaviour of the film has been explained based on dipole orientations to slow and fast varying electric field. However further engineering can be done to modulate the structural, electrical properties of the film.

Structure and properties of composite iron-based coatings obtained by the electromechanical technique

NASA Astrophysics Data System (ADS)

Dubinskii, N. A.

2007-09-01

The influence of the electrolyte temperature and current density on the content of inclusions of powder particles in composite coatings obtained by the electrochemical technique has been investigated. It has been found that the wear resistance of iron coatings with inclusions of powder particles of aluminum, kaolin, and calcium silicate increases from 5 to 10 times compared to coating without inclusions of disperse particles, and the friction coefficient therewith decreases from 0.097 to 0.026. It has been shown that the mechanical properties of iron obtained by the method of electrochemical deposition depend on their fine structure. The regimes of deposition of iron-based coatings have been optimized.

An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence.

PubMed

Cupellini, Lorenzo; Jurinovich, Sandro; Campetella, Marco; Caprasecca, Stefano; Guido, Ciro A; Kelly, Sharon M; Gardiner, Alastair T; Cogdell, Richard; Mennucci, Benedetta

2016-11-10

The spectroscopic properties of light-harvesting (LH) antennae in photosyntehtic organisms represent a fingerprint that is unique for each specific pigment-protein complex. Because of that, spectroscopic observations are generally combined with structural data from X-ray crystallography to obtain an indirect representation of the excitonic properties of the system. Here, an alternative strategy is presented which goes beyond this empirical approach and introduces an ab initio computational description of both structural and electronic properties and their dependence on the temperature. The strategy is applied to the peripheral light-harvesting antenna complex (LH2) present in purple bacteria. By comparing this model with the one based on the crystal structure, a detailed, molecular level explanation of the absorption and circular dichroism (CD) spectra and their temperature dependence is achieved. The agreement obtained with the experiments at both low and room temperature lays the groundwork for an atomistic understanding of the excitation dynamics in the LH2 system.

Investigation some characteristics of chicken feather’s rachis

NASA Astrophysics Data System (ADS)

Paşayev, N.; Kocatepe, S.; Maraş, N.; Soylak, M.; Erol, M.

2017-10-01

In recent years, obtaining the natural protein fibers from chicken feathers, which are obtained as a by-product in the production of chicken meat and which cause environmental pollution and important part is waste, has been drawn to the perspective of scientists. So, the investigations about the chicken feather fibers reveal important properties of these fibers. Chicken feather fibers are obtained by mechanical cutting of the barbs which have fibrous structure, the structure branched from rachis and constitute the body of the feather. The rachis part of chicken feather constitutes approximately half of the weight of the feathers. So, it is necessary to examine the properties of the chicken feathers in order to gain their industrialization. This study is concerned with the mechanical and physical properties of the material that is taken as a by-product in the production of fibers from chicken feathers and constitutes the rachis part of the feathers.

Properties of the moon and its environment from lunar magnetometer measurements

NASA Technical Reports Server (NTRS)

Parkin, C. W.

1976-01-01

Lunar analysis of data from a total of nine lunar magnetometers is described. Results obtained concerning electromagnetic, compositional, and structural properties of the lunar interior are discussed. Specific topics covered include: lunar magnetic permeability and iron abundance; limits on a highly conducting lunar core; lunar electrical conductivity; and internal structure inferred from conductivity and permeability results.

Experiment and density functional theory analyses of GdTaO4 single crystal

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Structure-activity relationships for novel drug precursor N-substituted-6-acylbenzothiazolon derivatives: A theoretical approach

NASA Astrophysics Data System (ADS)

Sıdır, Yadigar Gülseven; Sıdır, İsa

2013-08-01

In this study, the twelve new modeled N-substituted-6-acylbenzothiazolon derivatives having analgesic analog structure have been investigated by quantum chemical methods using a lot of electronic parameters and structure-activity properties; such as molecular polarizability (α), dipole moment (μ), EHOMO, ELUMO, q-, qH+, molecular volume (Vm), ionization potential (IP), electron affinity (EA), electronegativity (χ), molecular hardness (η), molecular softness (S), electrophilic index (ω), heat of formation (HOF), molar refractivity (MR), octanol-water partition coefficient (log P), thermochemical properties (entropy (S), capacity of heat (Cv)); as to investigate activity relationships with molecular structure. The correlations of log P with Vm, MR, ω, EA, EHOMO - ELUMO (ΔE), HOF in aqueous phase, χ, μ, S, η parameters, respectively are obtained, while the linear relation of log P with IP, Cv, HOF in gas phase are not observed. The log P parameter is obtained to be depending on different properties of compounds due to their complexity.

Quantification of Soil Pore Structure Based on Minkowski-Functions

NASA Astrophysics Data System (ADS)

Vogel, H.; Weller, U.; Schlüter, S.

2009-05-01

The porous structure in soils and other geologic media is typically a complex 3-dimensional object. Most of the physical material properties including mechanical and hydraulic characteristics are immediately linked to this structure which can be directly observed using non-invasive techniques as e.g. X-ray tomography. It is an old dream and still a formidable challenge to related structural features of porous media to their physical properties. In this contribution we present a scale-invariant concept to quantify pore structure based on a limited set of meaningful morphological functions. They are based on d+1 Minkowski functionals as defined for d-dimensional bodies. These basic quantities are determined as a function of pore size obtained by filter procedures using mathematical morphology. The resulting Minkowski functions provide valuable information on pore size, pore surface area and pore topology having the potential to be linked to physical properties. The theoretical background and the related algorithms are presented and the approach is demonstrated for the structure of an arable topsoil obtained by X-ray micro tomography. We also discuss the fundamental problem of limited resolution which is critical for any attempt to quantify structural features at any scale.

Electro-optical properties of the metal oxide-carbon thin film system of CdO-LCC

NASA Astrophysics Data System (ADS)

Kokshina, A. V.; Smirnov, A. V.; Razina, A. G.

2016-08-01

This article presents the results of a study electrical and optical properties of the thin film system of CdO-LCC. Cadmium oxide films were obtained by method of thermal oxidation. CdO-LCC thin film system was produced by applying on a CdO film a linear chain carbon film in thickness of 100 nm using the ion-plasma method, after which the obtained system was annealed. The studies showed that the obtained CdO-LCC films are quite transparent in the visible region; it has polycrystalline structure, thickness around 300 nm, the band gap to 2.3 eV. The obtained thin film system has photosensitive properties.

A polymer dataset for accelerated property prediction and design.

PubMed

Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho; Sharma, Vinit; Pilania, Ghanshyam; Ramprasad, Rampi

2016-03-01

Emerging computation- and data-driven approaches are particularly useful for rationally designing materials with targeted properties. Generally, these approaches rely on identifying structure-property relationships by learning from a dataset of sufficiently large number of relevant materials. The learned information can then be used to predict the properties of materials not already in the dataset, thus accelerating the materials design. Herein, we develop a dataset of 1,073 polymers and related materials and make it available at http://khazana.uconn.edu/. This dataset is uniformly prepared using first-principles calculations with structures obtained either from other sources or by using structure search methods. Because the immediate target of this work is to assist the design of high dielectric constant polymers, it is initially designed to include the optimized structures, atomization energies, band gaps, and dielectric constants. It will be progressively expanded by accumulating new materials and including additional properties calculated for the optimized structures provided.

Tunable Thermosetting Epoxies Based on Fractionated and Well-Characterized Lignins.

PubMed

Gioia, Claudio; Lo Re, Giada; Lawoko, Martin; Berglund, Lars

2018-03-21

Here we report the synthesis of thermosetting resins from low molar mass Kraft lignin fractions of high functionality, refined by solvent extraction. Such fractions were fully characterized by 31 P NMR, 2D-HSQC NMR, SEC, and DSC in order to obtain a detailed description of the structures. Reactive oxirane moieties were introduced on the lignin backbone under mild reaction conditions and quantified by simple 1 H NMR analysis. The modified fractions were chemically cross-linked with a flexible polyether diamine ( M n ≈ 2000), in order to obtain epoxy thermosets. Epoxies from different lignin fractions, studied by DSC, DMA, tensile tests, and SEM, demonstrated substantial differences in terms of thermo-mechanical properties. For the first time, strong relationships between lignin structures and epoxy properties could be demonstrated. The suggested approach provides unprecedented possibilities to tune network structure and properties of thermosets based on real lignin fractions, rather than model compounds.

Ab initio investigation of the structural and electronic properties of amorphous HgTe.

PubMed

Zhao, Huxian; Chen, Xiaoshuang; Lu, Jianping; Shu, Haibo; Lu, Wei

2014-01-29

We present the structure and electronic properties of amorphous mercury telluride obtained from first-principle calculations. The initial configuration of amorphous mercury telluride is created by computation alchemy. According to different exchange–correlation functions in our calculations, we establish two 256-atom models. The topology of both models is analyzed in terms of radial and bond angle distributions. It is found that both the Te and the Hg atoms tend to be fourfold, but with a wrong bond rate of about 10%. The fraction of threefold and fivefold atoms also shows that there are a significant number of dangling and floating bonds in our models. The electronic properties are also obtained. It is indicated that there is a bandgap in amorphous HgTe, in contrast to the zero bandgap for crystalline HgTe. The structures of the band tail and defect states are also discussed.

Effect of ionizing radiation on structural and conductive properties of copper nanotubes

NASA Astrophysics Data System (ADS)

Zdorovets, M. V.; Borgekov, D. B.; Kenzhina, I. E.; Kozlovskiy, A. L.

2018-01-01

The use of electron radiation is an effective tool for stimulating a controlled modification of structural and conductive properties of nanomaterials in modern materials science. The paper presents the results of studies of the influence of various types of radiation on structural and conductive properties of copper nanotubes obtained by electrochemical synthesis in pores of templates based on polyethylene terephthalate. Such methods as SEM, X-ray diffraction and EDS show that irradiation with a stream of high-energy electrons with doses of 50-250 kGy makes it possible to modify the crystal structure of nanotubes, increasing their conductivity and decreasing the resistance of nanostructures without destroying the structure.

Structure and performance of polymer-derived bulk ceramics determined by method of filler incorporation

NASA Astrophysics Data System (ADS)

Konegger, T.; Schneider, P.; Bauer, V.; Amsüss, A.; Liersch, A.

2013-12-01

The effect of four distinct methods of incorporating fillers into a preceramic polymer matrix was investigated with respect to the structural and mechanical properties of the resulting materials. Investigations were conducted with a polysiloxane/Al2O3/ZrO2 model system used as a precursor for mullite/ZrO2 composites. A quantitative evaluation of the uniformity of filler distribution was obtained by employing a novel image analysis. While solvent-free mixing led to a heterogeneous distribution of constituents resulting in limited mechanical property values, a strong improvement of material homogeneity and properties was obtained by using solvent-assisted methods. The results demonstrate the importance of the processing route on final characteristics of polymer-derived ceramics.

Explicit parametric solutions of lattice structures with proper generalized decomposition (PGD) - Applications to the design of 3D-printed architectured materials

NASA Astrophysics Data System (ADS)

Sibileau, Alberto; Auricchio, Ferdinando; Morganti, Simone; Díez, Pedro

2018-01-01

Architectured materials (or metamaterials) are constituted by a unit-cell with a complex structural design repeated periodically forming a bulk material with emergent mechanical properties. One may obtain specific macro-scale (or bulk) properties in the resulting architectured material by properly designing the unit-cell. Typically, this is stated as an optimal design problem in which the parameters describing the shape and mechanical properties of the unit-cell are selected in order to produce the desired bulk characteristics. This is especially pertinent due to the ease manufacturing of these complex structures with 3D printers. The proper generalized decomposition provides explicit parametic solutions of parametric PDEs. Here, the same ideas are used to obtain parametric solutions of the algebraic equations arising from lattice structural models. Once the explicit parametric solution is available, the optimal design problem is a simple post-process. The same strategy is applied in the numerical illustrations, first to a unit-cell (and then homogenized with periodicity conditions), and in a second phase to the complete structure of a lattice material specimen.

Controlled Synthesis of Ultralong Carbon Nanotubes with Perfect Structures and Extraordinary Properties.

PubMed

Zhang, Rufan; Zhang, Yingying; Wei, Fei

2017-02-21

Carbon nanotubes (CNTs) have drawn intensive research interest in the past 25 years due to their excellent properties and wide applications. Ultralong CNTs refers to the horizontally aligned CNT arrays which are usually grown on flat substrates, parallel with each other with large intertube distances. They usually have perfect structures, excellent properties, and lengths up to centimeters, even decimeters. Ultralong CNTs are promising candidates as building blocks for transparent displays, nanoelectronics, superstrong tethers, aeronautics and aerospace materials, etc. The controlled synthesis of ultralong CNTs with perfect structures is the key to fully exploit the extraordinary properties of CNTs. CNTs are typical one-dimensional single-crystal nanomaterials. It has always been a great challenge how to grow macroscale single-crystals with no defects. Thus, the synthesis of ultralong CNTs with no defect is of significant importance from both fundamental and industrial aspects. In this Account, we focus on our progress on the controlled synthesis of ultralong CNTs with perfect structures and excellent properties. A deep understanding of the CNT growth mechanism is the first step for the controlled synthesis of ultralong CNTs with high quality. We first introduce the growth mechanism for ultralong CNTs and the main factor affecting their structures. We then discuss the strategies to control the defects in the as-grown ultralong CNTs. With these approaches, ultralong high-quality CNTs with different structures can be obtained. By completely eliminating the factors which may induce defects in the CNT walls, ultralong CNTs with perfect structures can be obtained. Their chiral indices keep unchanged for several centimeters long along the axial direction of the CNTs. The defect-free structures render the ultralong CNTs with excellent electrical, mechanical and thermal properties. The as-grown ultralong CNTs exhibit superhigh mechanical strength (>100 GPa) and their breaking strain (>17.5%) reach the theoretical limits. They also show excellent electrical and thermal properties. In addition, centimeters long CNTs showed macroscale interwall superlubricious properties due to their defect-free structures. Ultralong, defect-free CNTs with controlled structures are highly desirable for many high-end applications. We hope that this Account will shed light on the controlled synthesis of ultralong CNTs with perfect structures and excellent properties. Moreover, the growth mechanism and controlled synthesis of ultralong CNTs with perfect structures also offers a good model for other one-dimensional nanomaterials.

Optical Properties of Multilayer CdSe/POLYMER Structures

NASA Astrophysics Data System (ADS)

Red'Ko, V. P.; Voitenkov, A. I.; Kovalenko, O. E.

The effects of preparation condition, concentration and size of particles upon optical and photoelectrical characteristics of multilayer structures CdSe/polyethylene terephthalate obtained by electron-beam evaporation were investigated.

Thermally Sprayed High Temperature Sandwich Structures: Physical Properties and Mechanical Performance

NASA Astrophysics Data System (ADS)

Salavati, Saeid

Metallic foam core sandwich structures have been of particular interest for engineering applications in recent decades due to their unique physical and mechanical properties. One of the potential applications of open pore metallic foam core sandwich structures is in heat exchangers. An investigation of sandwich structures fabricated from materials suitable for application at high temperatures and in corrosive environments was undertaken in this project. A novel method for fabrication of metallic foam core sandwich structures is thermal spray deposition of the faces on the prepared surfaces of the metallic foam substrate. The objective of the current study was to optimize the twin wire arc spray process parameters for the deposition of alloy 625 faces with controllable porosity content on the nickel foam substrate, and to characterize the physical and mechanical properties of the sandwich structure. The experimental investigations consisted of microstructural evaluation of the skin material and the foam substrate, investigation of the effect of alloying on the mechanical and thermal properties of the nickel foam, optimization of the grit-blasting and arc spray processes, observation of mechanical properties of the alloy 625 deposit by tensile testing and evaluation of the overall mechanical properties of the sandwich structure under flexural loading condition. The optimization of arc spraying process parameters allowed deposition of alloy 625 faces with a porosity of less than 4% for heat exchanger applications. Modification of the arc spraying process by co-deposition of polyester powder enabled 20% porosity to be obtained in the deposited faces for heat shield applications with film cooling. The effects of nickel foam alloying and heat treatment on the flexural rigidity of the sandwich structures were investigated and compared with as-received foam and as-fabricated sandwich structures. Available analytical models were employed to describe the effect of constituents' mechanical properties on the overall mechanical performance of the sandwich structures. Finite element modeling using ANSYS Structural was used to simulate the behaviour of the sandwich structures in four-point bending. The analytical and simulation results were compared with the experimental results obtained from the flexural tests.

Physicochemical and Immunomodulatory Properties of Gum Exudates Obtained from Astragalus myriacanthus and Some of Its Isolated Carbohydrate Biopolymers

PubMed Central

Hamedi, Azadeh; Yousefi, Gholamhossein; Farjadian, Shirin; Bour Bour, Mitra Saadat; Parhizkar, Elahenaz

2017-01-01

Plants gums are complex mixtures of different polysaccharides with a variety of biological activities and pharmaceutical applications. Few studies have focused on physicochemical and biological properties of gums obtained from different plants. This study was designed to determine potential pharmaceutical and pharmacological values of the gum exudates and its isolated biopolymers obtained from Astragalus myriacanthus Boiss [syn. Astracantha myriacantha (Boiss.) Podlech] (Fabaceae). The physicochemical, rheological, and mucoadhesion properties of the gum and its fractions was measured at 7, 27, and 37 °C with and without the presence of NaCl (1%). Also, the structural and immunomodulatory properties of several water soluble biopolymers isolated using ion exchange and size exclusion chromatographic methods were investigated on Jurkat cells at concentrations of 31.25, 62.5, 125, 250, 500 and 1000 μg/mL. The consistency and shear-thinning property of the gum and its fractions decreased as temperature increased. In the presence of NaCl, the consistency increased but no regular pattern was observed regarding to shear-thinning behavior. The mucoadhesion strength was 40.66 ± 2.08 g/cm2 which is suitable for use as a formulary mucoadhesive polymer. The isolated biopolymers had proteo-arabinoglycan structure. Their molecular weight was calculated to be 1.67-667 kDa. One biopolymer had a proliferative effect and others had dose dependent cytotoxic/proliferative properties. The crude gum and its insoluble fraction showed suitable mucoadhesion, swellability and rheological properties which makes them suitable for designing drug delivery systems. The gum proteo-arabinoglycans with different molecular weight and structures had different immunomodulatory properties. PMID:29552060

Preparation and magnetic properties of the Sr-hexaferrite with foam structure

NASA Astrophysics Data System (ADS)

Guerrero, A. L.; Espericueta, D. L.; Palomares-Sánchez, S. A.; Elizalde-Galindo, J. T.; Watts, B. E.; Mirabal-García, M.

2016-12-01

This work reports an optimal way to fabricate strontium hexaferrite with porous-reticulated structure using a variation of the replication technique and taking two different precursors, one obtained from the coprecipitation and the other from the ceramic method. Changes made to the original replication technique include the addition of Arabic gum as binder, and the addition of ethylene glycol to form the ceramic sludge. In addition, some parameters such as the relation between solid material and liquid phase, the quantity of binder and the heat treatment were varied to obtain high quality magnetic foams. Two polymeric sponges were used as patterns, one with average pore size of 300 μm diameter and the other with 1100 μm. The characterization of the samples included the analysis of the structure and phase purity, the magnetic properties, the remanence properties, magnetic interactions and the microstructural characteristics. Results indicate that both, the powder precursors and the polymeric pattern play an important role in the configuration of the foam structure and this configuration has an important influence on the dipolar interactions which tend to demagnetize the samples. In addition, it was analyzed the behavior between the minimum value of the δM curves and the hysteresis properties.

Strategies for using cellular automata to locate constrained layer damping on vibrating structures

NASA Astrophysics Data System (ADS)

Chia, C. M.; Rongong, J. A.; Worden, K.

2009-01-01

It is often hard to optimise constrained layer damping (CLD) for structures more complicated than simple beams and plates as its performance depends on its location, the shape of the applied patch, the mode shapes of the structure and the material properties. This paper considers the use of cellular automata (CA) in conjunction with finite element analysis to obtain an efficient coverage of CLD on structures. The effectiveness of several different sets of local rules governing the CA are compared against each other for a structure with known optimum coverage—namely a plate. The algorithm which attempts to replicate most closely known optimal configurations is considered the most successful. This algorithm is then used to generate an efficient CLD treatment that targets several modes of a curved composite panel. To validate the modelling approaches used, results are also presented of a comparison between theoretical and experimentally obtained modal properties of the damped curved panel.

Structural, optical, morphological and electrical properties of undoped and Al-doped ZnO thin films prepared using sol—gel dip coating process

NASA Astrophysics Data System (ADS)

Boukhenoufa, N.; Mahamdi, R.; Rechem, D.

2016-11-01

In this work, sol—gel dip-coating technique was used to elaborate ZnO pure and ZnO/Al films. The impact of Al-doped concentration on the structural, optical, surface morphological and electrical properties of the elaborated samples was investigated. It was found that better electrical and optical performances have been obtained for an Al concentration equal to 5%, where the ZnO thin films exhibit a resistivity value equal to 1.64104 Ω·cm. Moreover, highest transparency has been recorded for the same Al concentration value. The obtained results from this investigation make the developed thin film structure a potential candidate for high optoelectronic performance applications.

Influence of temporary organic bond nature on the properties of compacts and ceramics

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

Ditts, A., E-mail: ditts@tpu.ru; Revva, I., E-mail: revva@tpu.ru; Pogrebenkov, V.

2016-01-15

This work contains results of investigation of obtaining high thermally conductive ceramics from commercial powders of aluminum nitride and yttrium oxide by the method of monoaxial compaction of granulate. The principal scheme of preparation is proposed and technological properties of granulate are defined. Compaction conditions for simple items to use as heat removal in microelectronics and power electrical engineering have been established. Investigations of thermophysical properties of obtained ceramics and its structure by the XRD and SEM methods have been carried out. Ceramics with thermal conductivity from 172 to 174 W/m·K has been obtained as result of this work.

Effect of residual sericin on the structural characteristics and properties of regenerated silk films.

PubMed

Lee, Ji Hye; Song, Dae Woong; Park, Young Hwan; Um, In Chul

2016-08-01

Regenerated silk film has been increasingly attracting the research community's attention for biomedical applications due to its good biocompatibility and excellent cyto-compatibility. However, some limitations regarding its mechanical properties, such as brittleness, have restricted the use of silk films for industrial biomedical applications. In this study, regenerated silk films with different residual sericin content were prepared applying controlled degumming conditions to evaluate the effect of sericin content on the structure and properties of the films generated. When the residual sericin content increased to 0.6%, crystallinity index and breaking strength of silk films were increased. Above this value, these parameters then decreased. A 1.5 fold increase of silk film elongation properties was obtained when incorporating 16% sericin. Regardless of sericin content, all regenerated silk films showed excellent cyto-compatibility, comparable to the one obtained with tissue culture plates. Copyright © 2016 Elsevier B.V. All rights reserved.

Effect of geometry structure on critical properties

NASA Astrophysics Data System (ADS)

Jiang, Qing; Jiang, Xue-fan

1997-02-01

The effective-field renormalization group (EFRG) scheme is utilized to compute critical properties of the transverse Ising model (TIM) in a quantum-spin system. We distinguish differences between lattices of the same coordination number but of different structures and take effects of the first fluctuation correction into account. The improved results for the critical transverse field are obtained for several lattice structures even by considering the smallest possible cluster, which is in good agreement with series results.

Some aspects over the quality of thin films deposited on special steels used in hydraulic blades

NASA Astrophysics Data System (ADS)

Tugui, C. A.; Vizureanu, P.; Iftimie, N.; Steigmann, R.

2016-08-01

The experimental research involved in this paper consists in the obtaining of superior physical, chemical and mechanical properties of stainless steels used in the construction of hydraulic turbine blades. These properties are obtained by deposition of hard thin films in order to improve the wear resistance, increasing the hardness but maintaining the tenacious core of the material. The chosen methods for deposition are electrospark deposition because it has relatively low costs, are easy to obtain, the layers have a good adherence to support and the thickness can be variable in function of the established conditions and the pulsed laser deposition because high quality films can be obtained at nanometric precision. The samples will be prepared for the analysis of the structure using optical method as well as for the obtaining of the optimal roughness for the deposition. The physical, chemical and mechanical properties will be determined after deposition using SEM and EDX, in order to emphasize the structure film-substrate and repartition of the deposition elements on the surface and in transversal section. The non-destructive testing has emphasized the good adherence between deposited layer and the metallic support, due to double deposition, spallation regions doesn't appear.

Effect of the KOH chemical treatment on the optical and photocatalytic properties of BiVO4 thin films

NASA Astrophysics Data System (ADS)

Mirabal-Rojas, R.; Depablos-Rivera, O.; Thalluri, S. M.; Medina, J. C.; Bizarro, M.; Perez-Alvarez, J.; Rodil, S. E.; Zeinert, A.

2016-04-01

In this work, we present the structural, optical and photocatalytic properties of BiVO4 thin films produced by a dual-magnetron sputtering process using both Bi2O3 (α-phase, 99.98 % purity) and V (99.9 % purity) targets under Ar/O2 atmosphere with a ratio of 18:2. The films were deposited varying the power applied to the targets to obtain stoichiometric films, and the monoclinic structure was achieved by post-deposition annealing. The dual process was chosen to better control the Bi/V ratio since Bi and V have very different sputtering yields. In particular, the influence of a chemical treatment using potassium hydroxide (KOH) on the optical properties and different dye discolorations (acid blue 113 and methyl orange) is discussed. The optical properties were studied by reflectance and transmittance spectroscopy, where the spectra were fitted to obtain the refractive index dispersion and the optical band gap of the BiVO4 as a function of the film structure, as determined by X-ray diffraction and Raman spectroscopy.

Experimental and first principle study of the structure, electronic, optical and luminescence properties of M-type GdNbO4 phosphor

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Zhang, Haotian; Zhang, Qingli; Chen, Yuanzhi; Dou, Renqin; Peng, Fang; Liu, Wenpeng; Sun, Dunlu

2018-06-01

In this work, GdNbO4 polycrystalline with monoclinic phase was prepared by traditional high-temperature solid-state reaction. Its structure was determined by X-ray diffraction and its unit cell parameters were obtained with Rietveld refinement method. Its luminescence properties (including absorbance, emission and luminescence lifetime) were investigated with experiment method and the CIE chromaticity coordinate was presented. Furthermore, a systematic theoretical calculation (including band gap, density of states and optical properties) based on the density function theory methods was performed on GdNbO4. Lastly, a comparison between experiment and calculated results was conducted. The calculated and experiment results obtained in this work can provide an essential understanding of GdNbO4 material.

Mechanical properties and production quality of hand-layup and vacuum infusion processed hybrid composite materials for GFRP marine structures

NASA Astrophysics Data System (ADS)

Kim, Sang-Young; Shim, Chun Sik; Sturtevant, Caleb; Kim, Dave (Dae-Wook); Song, Ha Cheol

2014-09-01

Glass Fiber Reinforced Plastic (GFRP) structures are primarily manufactured using hand lay-up or vacuum infusion techniques, which are cost-effective for the construction of marine vessels. This paper aims to investigate the mechanical properties and failure mechanisms of the hybrid GFRP composites, formed by applying the hand lay-up processed exterior and the vacuum infusion processed interior layups, providing benefits for structural performance and ease of manufacturing. The hybrid GFRP composites contain one, two, and three vacuum infusion processed layer sets with consistent sets of hand lay-up processed layers. Mechanical properties assessed in this study include tensile, compressive and in-plane shear properties. Hybrid composites with three sets of vacuum infusion layers showed the highest tensile mechanical properties while those with two sets had the highest mechanical properties in compression. The batch homogeneity, for the GFRP fabrication processes, is evaluated using the experimentally obtained mechanical properties

Exchange interactions and magnetic properties of hexagonal rare-earth-cobalt compounds

NASA Astrophysics Data System (ADS)

Burzo, E.

2018-03-01

The magnetic properties of some GdxY1-xCo4A compounds with A = Co, Si or B are analysed including the pressure effects. Isomorphous structure transitions, parallelly with changes of cobalt moments from high spin states to low spin states, were shown as pressure increases. The magnetic data, obtained from band structures, were compared with those predicted by the mean field model.

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

Nandadasa, Chandani; Yoon, Mina; Kim, Seong-Gon; Erwin, Steve; Kim, Sungho; Kim, Sung Wng; Lee, Kimoon

Theoretically we explored two stable phases of inorganic fullerene-like structure of the layered dihafnium sulfide (Hf2 S) . We investigated structural and electronic properties of the two phases of Hf2 S by using first-principles calculations. Our calculation identifies experimentally observed anti-NbS2 structure of Hf2 S . Our electronic calculation results indicate that the density of states of anti- NbS2 structure of Hf2 S at fermi level is less than that of the other phase of Hf2 S . To study the relative stability of different phases at finite temperature Helmholtz free energies of two phases are obtained using density functional theory and density functional perturbation theory. The free energy of the anti-NbS2 structure of Hf2 S always lies below the free energy of the other phase by confirming the most stable structure of Hf2 S . The phonon dispersion, phonon density of states including partial density of states and total density of states are obtained within density functional perturbation theory. Our calculated zero-pressure phonon dispersion curves confirm that the thermodynamic stability of Hf2 S structures. For further investigation of thermodynamic properties, the temperature dependency of thermal expansion, heat capacities at constant pressure and volume are evaluated within the quasiharmonic approximations (QHA).

Polyurethane foams obtained from residues of PET manufacturing and modified with carbon nanotubes

NASA Astrophysics Data System (ADS)

Stiebra, L.; Cabulis, U.; Knite, M.

2016-04-01

In this work we report the preparation of rigid microcellular polyurethane/carbon nanotube nanocomposites with different CNT loadings (0.09-0.46%) and various isocyanate indexes (110-260). Water was used as a blowing agent for samples. Density of all obtained samples - 200 ± 10 kg/m3. Electrical properties, as well as heat conductivity, cellular structure and mechanical properties of these nanocomposites were investigated.

Hydrogels of poly(ethylene glycol): mechanical characterization and release of a model drug.

PubMed

Iza, M; Stoianovici, G; Viora, L; Grossiord, J L; Couarraze, G

1998-03-02

Thermosensitive polymer networks were synthesized from poly(ethylene glycol), hexamethylene diisocyanate and 1,2,6-hexanetriol in stoichiometric proportions. By varying the amount of 1,2,6-hexanetriol and the molar mass of the poly(ethylene glycol), a wide range of networks with different crosslinking densities was prepared. The networks obtained were characterized by the temperature dependence of their degree of equilibrium swelling in water and by their Young's moduli. For each network, the molecular weight between crosslinks was estimated. The structure of the hydrogels was analysed with respect to scaling laws, and it was found that the results obtained with PEG 1500 and PEG 6000 hydrogels are in agreement with theoretical predictions, whereas those obtained with PEG 400 hydrogels are in disagreement. The release properties of PEG hydrogels were studied by the determination of the diffusion coefficient for acebutolol chlorhydrate and by an analysis of the effect of temperature on these coefficients. Finally, these release properties were correlated with the swelling and structural properties of the hydrogels.

OSO-8 X-ray spectra of clusters of galaxies. 2: Discussion. [hot intracluster gas structures

NASA Technical Reports Server (NTRS)

Smith, B. W.; Mushotzky, R. F.; Serlemitsos, P. J.

1978-01-01

X-ray spectral parameters obtained from 2 to 20 keV OSO-8 data on X-ray clusters and optical cluster properties were examined to obtain information for restricting models for hot intracluster gas structures. Topics discussed include the radius of the X-ray core in relation to the galaxy core radius, the viral mass of hotter clusters, and galaxy density and optical central cluster properties. A population of cool, dim X-ray clusters which have not been observed is predicted. The iron abundance determinations recently quoted for intracluster gas are uncertain by 50 to greater than 100 percent from this nonstatistical cause alone.

Acoustic characteristics of the medium with gradient change of impedance

NASA Astrophysics Data System (ADS)

Hu, Bo; Yang, Desen; Sun, Yu; Shi, Jie; Shi, Shengguo; Zhang, Haoyang

2015-10-01

The medium with gradient change of acoustic impedance is a new acoustic structure which developed from multiple layer structures. In this paper, the inclusion is introduced and a new set of equations is developed. It can obtain better acoustic properties based on the medium with gradient change of acoustic impedance. Theoretical formulation has been systematically addressed which demonstrates how the idea of utilizing this method. The sound reflection and absorption coefficients were obtained. At last, the validity and the correctness of this method are assessed by simulations. The results show that appropriate design of parameters of the medium can improve underwater acoustic properties.

Metal clusters and nanoparticles in dielectric matrices: Formation and optical properties

NASA Astrophysics Data System (ADS)

Gladskikh, I. A.; Vartanyan, T. A.

2016-12-01

The optical properties of thin dielectric films with metal inclusions and their dependence on thermal and laser annealing are studied experimentally. Metal clusters (Ag, Au, and Cu) in dielectric materials (Al2O3 and SiO2) are obtained by simultaneous vacuum deposition of metal and dielectric on the surface of a corresponding dielectric substrate (sapphire and quartz). It is shown that, depending on the deposited dielectric material, on the weight ratio of deposited metal and dielectric, and on the subsequent thermal treatment, one can obtain different metal structures, from clusters with a small number of atoms to complex dendritic plasmonic structures.

Effect of cellulose nanocrystals (CNC) on rheological and mechanical properties and crystallization behavior of PLA/CNC nanocomposites.

PubMed

Kamal, Musa R; Khoshkava, Vahid

2015-06-05

In earlier work, we reported that spray freeze drying of cellulose nanocrystals (CNC) yields porous agglomerate structures. On the other hand, the conventional spray dried CNC (CNCSD) and the freeze dried CNC (CNCFD) produce compact solid structures with very low porosity. As it is rather difficult to obtain direct microscopic evidence of the quality of dispersion of CNC in polymer nanocomposites, it was shown that supporting evidence of the quality and influence of dispersion in a polypropylene (PP)/CNC nanocomposite could be obtained by studying the rheological behavior, mechanical properties and crystallization characteristics of PP/CNC nanocomposites. In an effort to produce a sustainable, fully biosourced, biodegradable nanocomposite, this manuscript presents the results of a study of the rheological, mechanical and crystallization behavior of PLA/CNCSFD nanocomposites obtained by melt processing. The results are analyzed to determine CNC network formation, rheological percolation threshold concentrations, mechanical properties in the rubbery and glassy states, and the effect of CNCSFD on crystalline nucleation and crystallization rates of PLA. These results suggest that the porosity and network structure of CNCSFD agglomerates contribute significantly to good dispersion of CNC in the PLA matrix. Copyright © 2015 Elsevier Ltd. All rights reserved.

Measuring Emergent Organizational Properties: A Structural Equation Modeling Test of Self- versus Group-Referent Perceptions

ERIC Educational Resources Information Center

Goddard, Roger D.; LoGerfo, Laura F.

2007-01-01

This article presents a theoretical rationale and empirical evidence regarding the validity of scores obtained from two competing approaches to operationalizing scale items to measure emergent organizational properties. The authors consider whether items in scales intended to measure organizational properties should prompt survey takers to provide…

Intralayer magnetic ordering in Ge/Mn digital alloys

NASA Astrophysics Data System (ADS)

Otrokov, M. M.; Ernst, A.; Ostanin, S.; Fischer, G.; Buczek, P.; Sandratskii, L. M.; Hergert, W.; Mertig, I.; Kuznetsov, V. M.; Chulkov, E. V.

2011-04-01

We present a first-principles investigation of the electronic properties of Ge/Mn digital alloys obtained by the insertion of Mn monolayers in the Ge host. The main attention is devoted to the study of the magnetic properties of the Mn layers for various types of ordering of the Mn atoms. Depending on the type of Mn position three different structures are considered: substitutional, interstitial, and combined substitutional-interstitial. In all three cases numerical structural relaxation of the atomic positions has been performed. We find that the intralayer exchange parameters depend strongly on the crystal structure. For the substitutional and interstitial types of structure the stable magnetic order was found to be ferromagnetic. For the mixed substitutional-interstitial structure the ferromagnetic configuration appears unstable and a complex ferrimagnetic structure forms. The spin-wave excitations are calculated within the Heisenberg model. The critical temperatures of the magnetic phase transitions are determined using Monte Carlo simulations with interatomic exchange parameters obtained for two different magnetic reference states: a ferromagnetic and a disordered local moment state.

Electronic properties of carbon in the fcc phase.

NASA Astrophysics Data System (ADS)

Cab, Cesar; Canto, Gabriel

2005-03-01

The observation of a new carbon phase in nanoparticles obtained from Mexican crude oil having the face-centered-cubic structure (fcc) has been reported. However, more recently has been suggested that hydrogen is present in the samples forming CH with the zincblende structure. The structural and electronic properties of C(fcc) and CH(zincblende) are unknown. In the present work we have studied the electronic structure of C(fcc) and CH(zincblende) by means of first-principles total-energy calculations. The results were obtained with the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the band structure, the local density of states (LDOS), and orbital population. We find that in contrast to graphite and diamond, both fcc carbon and CH with the zincblende structure exhibit metallic behavior. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt-M'exico) under Grants No. 43830-F, No. 44831-F, and No. 43828-Y.

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2015-06-18

We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

Structural and Electromagnetic Properties of Ni-Mn-Ga Thin Films Deposited on Si Substrates

NASA Astrophysics Data System (ADS)

Pereira, M. J.; Lourenço, A. A. C. S.; Amaral, V. S.

2014-07-01

Ni2MnGa thin films raise great interest due to their properties, which provide them with strong potential for technological applications. Ni2MnGa thin films were prepared by r.f. sputtering deposition on Si substrates at low temperature (400 ºC). Film thicknesses in the range 10-120 nm were obtained. A study of the structural, magnetic and electrical properties of the films is presented. We find that the deposited films show some degree of crystallinity, with coexisting cubic and tetragonal structural phases, the first one being preponderant over the latter, particularly in the thinner films. The films possess soft magnetic properties and their coercivity is thickness dependent in the range 15-200 Oe at 300K. Electrical resistivity measurements signal the structural transition and suggest the occurrence of avalanche and return-point memory effects, in temperature cycling through the magnetic/structural transition range.

Electrical properties of dislocations in III-Nitrides

NASA Astrophysics Data System (ADS)

Cavalcoli, D.; Minj, A.; Pandey, S.; Cavallini, A.

2014-02-01

Research on GaN, AlN, InN (III-N) and their alloys is achieving new heights due their high potential applications in photonics and electronics. III-N semiconductors are mostly grown epitaxially on sapphire, and due to the large lattice mismatch and the differences in the thermal expansion coefficients, the structures usually contain many threading dislocations (TDs). While their structural properties have been widely investigated, their electrical characteristics and their role in the transport properties of the devices are still debated. In the present contribution we will show conductive AFM studies of TDs in GaN and Al/In GaN ternary alloys to evidence the role of strain, different surface polarity and composition on their electrical properties. Local I-V curves measured at TDs allowed us to clarify their role in the macroscopic electrical properties (leakage current, mobilities) of III-N based devices. Samples obtained by different growers (AIXTRON, III-V Lab) were studied. The comparison between the results obtained in the different alloys allowed us to understand the role of In and Al on the TDs electrical properties.

A polymer dataset for accelerated property prediction and design

DOE PAGES

Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho; ...

2016-03-01

Emerging computation- and data-driven approaches are particularly useful for rationally designing materials with targeted properties. Generally, these approaches rely on identifying structure-property relationships by learning from a dataset of sufficiently large number of relevant materials. The learned information can then be used to predict the properties of materials not already in the dataset, thus accelerating the materials design. Herein, we develop a dataset of 1,073 polymers and related materials and make it available at http://khazana.uconn.edu/. This dataset is uniformly prepared using first-principles calculations with structures obtained either from other sources or by using structure search methods. Because the immediate targetmore » of this work is to assist the design of high dielectric constant polymers, it is initially designed to include the optimized structures, atomization energies, band gaps, and dielectric constants. As a result, it will be progressively expanded by accumulating new materials and including additional properties calculated for the optimized structures provided.« less

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

PubMed

Vrzheshch, P V

2015-01-01

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

Arabinoxylan-lipids-based edible films and coatings. 2. Influence of sucroester nature on the emulsion structure and film properties.

PubMed

Phan The, D; Péroval, C; Debeaufort, F; Despré, D; Courthaudon, J L; Voilley, A

2002-01-16

This work is a contribution to better knowledge of the influence of the structure of films on their functional properties obtained from emulsions based on arabinoxylans, hydrogenated palm kernel oil (HPKO), and emulsifiers. The sucroesters (emulsifiers) have a great effect on the stabilization of the emulsified film structure containing arabinoxylans and hydrogenated palm kernel oil. They improve the moisture barrier properties. Several sucroesters having different esterification degrees were tested. Both lipophilic (90% of di and tri-ester) and hydrophilic (70% of mono-ester) sucrose esters can ensure the stability of the emulsion used to form the film, especially during preparation and drying. These emulsifiers confer good moisture barrier properties to emulsified films.

First principles investigations of the electronic structure and chemical bonding of U3Si2C2 - A uranium silicide-carbide with the rare [SiC] unit

NASA Astrophysics Data System (ADS)

Matar, S. F.; Pöttgen, R.

2012-10-01

The electronic structure of U3Si2C2, with the rare [SiC] unit is examined from ab initio with an assessment of the properties of chemical bonding. We show that plain GGA fails describing the experimental lattice parameters and the electronic structure. A better agreement with experiment (crystal determination and magnetic properties) is obtained with the GGA + U method and U = 4 eV. The energy-volume equation of state and the set of elastic constants are obtained showing incompressibility along the c-axis with U-C-Si alignment and a brittle material. Bonding of U1 and U2 selectively with Si and C and Si-C bonds are remarkable

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Experimental investigation on light propagation through apple tissue structures

NASA Astrophysics Data System (ADS)

Askoura, Mohamed Lamine; Piron, Vianney; Vaudelle, Fabrice; L'Huillier, Jean-Pierre; Madieta, Emmanuel; Mehinagic, Emira

2015-07-01

The interaction of light with biological materials, such as fruits and vegetables, is a complex process which involves both absorption, and scattering events at different scales. Measuring the optical properties of a fruit allows understanding the physical and chemical characteristics. In this paper, an optical bench based on the use of a continuous laser source and a CCD camera was developed to study the light diffusion inside apple tissue structures. The method refers to the well-known steady-state spatially resolved method. First, the optoelectronics system was tested with a tissue phantom in order to show the optimal sensing range required to obtain the best estimated optical properties. Second, experimental results were obtained using peeled and unpeeled apples as interrogated tissues. The data were confronted with a diffusion model in order to extract the optical properties at two wavelengths of 633, and 852 nm. To better understand the effect of the apple tissue structures, investigations into the propagation of light through a half cut apple were also performed.

Correlation of Critical Temperatures and Electrical Properties in Titanium Films

NASA Astrophysics Data System (ADS)

Gandini, C.; Lacquaniti, V.; Monticone, E.; Portesi, C.; Rajteri, M.; Rastello, M. L.; Pasca, E.; Ventura, G.

Recently transition-edge sensors (TES) have obtained an increasing interest as light detectors due to their high energy resolution and broadband response. Titanium (Ti), with transition temperature up to 0.5 K, is among the suitable materials for TES application. In this work we investigate Ti films obtained from two materials of different purity deposited by e-gun on silicon nitride. Films with different thickness and deposition substrate temperature have been measured. Critical temperatures, electrical resistivities and structural properties obtained from x-ray are related to each other.

Giant magnetoelectric effect in negative magnetostrictive/piezoelectric/positive magnetostrictive semiring structure

NASA Astrophysics Data System (ADS)

Zeng, Lingyu; Zhou, Minhong; Bi, Ke; Lei, Ming

2016-01-01

Magnetoelectric (ME) Ni/PZT/TbFe2 and TbFe2/PZT composites with two semiring structures are prepared. The dependence between ME coupling and magnetostrictive property of the composite is discussed. Because Ni possesses negative magnetostrictive property and TbFe2 shows positive magnetostrictive property, the ME voltage coefficient of Ni/PZT/TbFe2 semiring structure is much larger than that of TbFe2/PZT. In these composites, the ME voltage coefficient increases and the resonance frequency gradually decreases with the increase of the semiring radius, showing that structural parameters are key factors to the composite properties. Due to the strong ME coupling effect, a giant ME voltage coefficient αE = 44.8 V cm-1 Oe-1 is obtained. This approach opens a way for the design of ME composites with giant ME voltage coefficient.

RaptorX-Property: a web server for protein structure property prediction.

PubMed

Wang, Sheng; Li, Wei; Liu, Shiwang; Xu, Jinbo

2016-07-08

RaptorX Property (http://raptorx2.uchicago.edu/StructurePropertyPred/predict/) is a web server predicting structure property of a protein sequence without using any templates. It outperforms other servers, especially for proteins without close homologs in PDB or with very sparse sequence profile (i.e. carries little evolutionary information). This server employs a powerful in-house deep learning model DeepCNF (Deep Convolutional Neural Fields) to predict secondary structure (SS), solvent accessibility (ACC) and disorder regions (DISO). DeepCNF not only models complex sequence-structure relationship by a deep hierarchical architecture, but also interdependency between adjacent property labels. Our experimental results show that, tested on CASP10, CASP11 and the other benchmarks, this server can obtain ∼84% Q3 accuracy for 3-state SS, ∼72% Q8 accuracy for 8-state SS, ∼66% Q3 accuracy for 3-state solvent accessibility, and ∼0.89 area under the ROC curve (AUC) for disorder prediction. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

ZnO nanoparticles obtained by ball milling technique: Structural, micro-structure, optical and photo-catalytic properties

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

Balamurugan, S., E-mail: scandium.chemistry@gmail.com; Joy, Josny; Godwin, M. Anto

The ZnO nanoparticles were obtained by ball milling of commercial grade ZnO powder at 250 rpm for 20 h and studied their structural, micro-structure, optical and photo-catalytic properties. Due to ball milling significant decrease in lattice parameters and average crystalline size is noticed for the as-milled ZnO nano powder. The HRSEM images of the as-milled powder consist of agglomerated fine spherical nanoparticles in the range of ~10-20 nm. The room temperature PL spectrum of as-milled ZnO nano powder excited under 320 nm reveals two emission bands at ~406 nm (violet emission) and ~639 nm (green emission). Interestingly about 98 % of photo degradation of methylene (MB)more » by the ZnO catalyst is achieved at 100 minutes of solar light irradiation.« less

Surface proton transport of fully protonated poly(aspartic acid) thin films on quartz substrates

NASA Astrophysics Data System (ADS)

Nagao, Yuki; Kubo, Takahiro

2014-12-01

Thin film structure and the proton transport property of fully protonated poly(aspartic acid) (P-Asp100) have been investigated. An earlier study assessed partially protonated poly(aspartic acid), highly oriented thin film structure and enhancement of the internal proton transport. In this study of P-Asp100, IR p-polarized multiple-angle incidence resolution (P-MAIR) spectra were measured to investigate the thin film structure. The obtained thin films, with thicknesses of 120-670 nm, had no oriented structure. Relative humidity dependence of the resistance, proton conductivity, and normalized resistance were examined to ascertain the proton transport property of P-Asp100 thin films. The obtained data showed that the proton transport of P-Asp100 thin films might occur on the surface, not inside of the thin film. This phenomenon might be related with the proton transport of the biological system.

Novel Approach to Analyzing MFE of Noncoding RNA Sequences

PubMed Central

George, Tina P.; Thomas, Tessamma

2016-01-01

Genomic studies have become noncoding RNA (ncRNA) centric after the study of different genomes provided enormous information on ncRNA over the past decades. The function of ncRNA is decided by its secondary structure, and across organisms, the secondary structure is more conserved than the sequence itself. In this study, the optimal secondary structure or the minimum free energy (MFE) structure of ncRNA was found based on the thermodynamic nearest neighbor model. MFE of over 2600 ncRNA sequences was analyzed in view of its signal properties. Mathematical models linking MFE to the signal properties were found for each of the four classes of ncRNA analyzed. MFE values computed with the proposed models were in concordance with those obtained with the standard web servers. A total of 95% of the sequences analyzed had deviation of MFE values within ±15% relative to those obtained from standard web servers. PMID:27695341

Novel Approach to Analyzing MFE of Noncoding RNA Sequences.

PubMed

George, Tina P; Thomas, Tessamma

2016-01-01

Genomic studies have become noncoding RNA (ncRNA) centric after the study of different genomes provided enormous information on ncRNA over the past decades. The function of ncRNA is decided by its secondary structure, and across organisms, the secondary structure is more conserved than the sequence itself. In this study, the optimal secondary structure or the minimum free energy (MFE) structure of ncRNA was found based on the thermodynamic nearest neighbor model. MFE of over 2600 ncRNA sequences was analyzed in view of its signal properties. Mathematical models linking MFE to the signal properties were found for each of the four classes of ncRNA analyzed. MFE values computed with the proposed models were in concordance with those obtained with the standard web servers. A total of 95% of the sequences analyzed had deviation of MFE values within ±15% relative to those obtained from standard web servers.

Synthesis and characterization of electrical conducting porous carbon structures based on resorcinol-formaldehyde

NASA Astrophysics Data System (ADS)

Najeh, I.; Ben Mansour, N.; Mbarki, M.; Houas, A.; Nogier, J. Ph.; El Mir, L.

2009-10-01

Electrical conducting carbon (ECC) porous structures were explored by changing the pyrolysis temperature of organic xerogel compounds prepared by sol-gel method from resorcinol-formaldehyde (RF) mixtures in acetone using picric acid as catalyst. The effect of this preparation parameter on the structural and electrical properties of the obtained ECCs was studied. The analysis of the obtained results revealed that the polymeric insulating xerogel phase was transformed progressively with pyrolysis temperature into carbon conducting phase; this means the formation of long continuous conducting path for charge carriers to move inside the structure with thermal treatment and the samples exhibited tangible percolation behaviour where the percolation threshold can be determined by pyrolysis temperature. The temperature-dependent conductivity of the obtained ECC structures shows a semi-conducting behaviour and the I( V) characteristics present a negative differential resistance. The results obtained from STM micrographs revealed that the obtained ECC structures consist of porous electrical conducting carbon materials.

Validating the cross-cultural factor structure and invariance property of the Insomnia Severity Index: evidence based on ordinal EFA and CFA.

PubMed

Chen, Po-Yi; Yang, Chien-Ming; Morin, Charles M

2015-05-01

The purpose of this study is to examine the factor structure of the Insomnia Severity Index (ISI) across samples recruited from different countries. We tried to identify the most appropriate factor model for the ISI and further examined the measurement invariance property of the ISI across samples from different countries. Our analyses included one data set collected from a Taiwanese sample and two data sets obtained from samples in Hong Kong and Canada. The data set collected in Taiwan was analyzed with ordinal exploratory factor analysis (EFA) to obtain the appropriate factor model for the ISI. After that, we conducted a series of confirmatory factor analyses (CFAs), which is a special case of the structural equation model (SEM) that concerns the parameters in the measurement model, to the statistics collected in Canada and Hong Kong. The purposes of these CFA were to cross-validate the result obtained from EFA and further examine the cross-cultural measurement invariance of the ISI. The three-factor model outperforms other models in terms of global fit indices in Taiwan's population. Its external validity is also supported by confirmatory factor analyses. Furthermore, the measurement invariance analyses show that the strong invariance property between the samples from different cultures holds, providing evidence that the ISI results obtained in different cultures are comparable. The factorial validity of the ISI is stable in different populations. More importantly, its invariance property across cultures suggests that the ISI is a valid measure of the insomnia severity construct across countries. Copyright © 2014 Elsevier B.V. All rights reserved.

Structures, phase transitions, and magnetic properties of C o3Si from first-principles calculations

NASA Astrophysics Data System (ADS)

Zhao, Xin; Yu, Shu; Wu, Shunqing; Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

2017-07-01

C o3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [B. Balasubramanian et al., Appl. Phys. Lett. 108, 152406 (2016)], 10.1063/1.4945987, yet better understanding of this material should be promoted. Here we report a study on the crystal structures of C o3Si using an adaptive genetic algorithm and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of C o3Si have been revealed from our calculations. We show that the hexagonal C o3Si structure reported in experiments has lower energy in the nonmagnetic state than in the ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms into a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both C o3Si and C o3Ge . Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.

Self-assembly of conjugated oligomers and polymers at the interface: structure and properties.

PubMed

Xu, Lirong; Yang, Liu; Lei, Shengbin

2012-08-07

In this review, we give a brief account on the recent scanning tunneling microscopy investigation of interfacial structures and properties of π-conjugated semiconducting oligomers and polymers, either at the solid-air (including solid-vacuum) or at the solid-liquid interface. The structural aspects of the self-assembly of both oligomers and polymers are highlighted. Conjugated oligomers can form well ordered supramolecular assemblies either at the air-solid or liquid-solid interface, thanks to the relatively high mobility and structural uniformity in comparison with polymers. The backbone structure, substitution of side chains and functional groups can affect the assembling behavior significantly, which offers the opportunity to tune the supramolecular structure of these conjugated oligomers at the interface. For conjugated polymers, the large molecular weight limits the mobility on the surface and the distribution in size also prevents the formation of long range ordered supramolecular assembly. The submolecular resolution obtained on the assembling monolayers enables a detailed investigation of the chain folding at the interface, both the structural details and the effect on electronic properties. Besides the ability in studying the assembling structures at the interfaces, STM also provides a reasonable way to evaluate the distribution of the molecular weight of conjugated polymers by statistic of the contour length of the adsorbed polymer chains. Both conjugated oligomers and polymers can form composite assemblies with other materials. The ordered assembly of oligomers can act as a template to controllably disperse other molecules such as coronene or fullerene. These investigations open a new avenue to fine tune the assembling structure at the interface and in turn the properties of the composite materials. To summarize scanning tunneling microscopy has demonstrated its surprising ability in the investigation of the assembling structures and properties of conjugated oligomers and polymers. The information obtained could benefit the understanding of the elements affecting the film morphology and helps the optimization of device performance.

Electronic and structural properties of B i2S e3:Cu

NASA Astrophysics Data System (ADS)

Sobczak, Kamil; Strak, Pawel; Kempisty, Pawel; Wolos, Agnieszka; Hruban, Andrzej; Materna, Andrzej; Borysiuk, Jolanta

2018-04-01

Electronic and structural properties of B i2S e3 and its extension to copper doped B i2S e3:Cu were studied using combined ab initio simulations and transmission electron microscopy based techniques, including electron energy loss spectroscopy, energy filtered transmission electron microscopy, and energy dispersive x-ray spectroscopy. The stability of the mixed phases was investigated for substitutional and intercalation changes of basic B i2S e3 structure. Four systems were compared: B i2S e3 , structures obtaining by Cu intercalation of the van der Waals gap, by substitution of Bi by Cu in quintuple layers, and C u2Se . The structures were identified and their electronic properties were obtained. Transmission electron microscopy measurements of B i2S e3 and the B i2S e3:Cu system identified the first structure as uniform and the second as composite, consisting of a nonuniform lower-Cu-content matrix and randomly distributed high-Cu-concentration precipitates. Critical comparison of the ab initio and experimental data identified the matrix as having a B i2S e3 dominant part with randomly distributed Cu-intercalated regions having 1Cu-B i2S e3 structure. The precipitates were determined to have 3Cu-B i2S e3 structure.

A thermally driven differential mutation approach for the structural optimization of large atomic systems

NASA Astrophysics Data System (ADS)

Biswas, Katja

2017-09-01

A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating a thermal selection criterion, which makes it possible to reliably obtain low lying minima with just a small population size and is suitable for multimodal structural optimization. The method is tested on the structural optimization of amorphous graphene from unbiased atomic starting configurations. With just a population size of six systems, energetically very low structures are obtained. While each of the structures represents a distinctly different arrangement of the atoms, their properties, such as energy, distribution of rings, radial distribution function, coordination number, and distribution of bond angles, are very similar.

Theoretical and experimental investigations of optical, structural and electronic properties of the lower-dimensional hybrid [NH3-(CH2)10-NH3]ZnCl4

NASA Astrophysics Data System (ADS)

El Mrabet, R.; Kassou, S.; Tahiri, O.; Belaaraj, A.; Guionneau, P.

2016-10-01

In the current study, a combination between theoretical and experimental studies has been made for the hybrid perovskite [NH3-(CH2)10-NH3]ZnCl4. The density functional theory (DFT) was performed to investigate structural and electronic properties of the tilted compound. A local approximation (LDA) and semi-local approach (GGA) were employed. The results are obtained using, respectively, the local exchange correlation functional of Perdew-Wang 92 (PW92) and semi local functional of Perdew-Burke-Ernzerhof (PBE). The optimized cell parameters are in good agreement with the experimental results. Electronic properties have been studied through the calculation of band structures and density of state (DOS), while structural properties are investigated by geometry optimization of the cell. Fritz-Haber-Institute (FHI) pseudopotentials were employed to perform all calculations. The optical diffuse reflectance spectra was mesured and applied to deduce the refractive index ( n), the extinction coefficient ( k), the absorption coefficient (α), the real and imaginary dielectric permittivity parts (ɛr,ɛi)) and the optical band gap energy Eg. The optical band gap energy value shows good consistent with that obtained from DFT calculations and reveals the insulating behavior of the material.

Tuning the structure, dimensionality and luminescent properties of lanthanide metal-organic frameworks under ancillary ligand influence.

PubMed

D'Vries, Richard F; Gomez, German E; Hodak, José H; Soler-Illia, Galo J A A; Ellena, Javier

2016-01-14

This manuscript addresses the synthesis, structural characterization and optical properties of a 1D coordination polymer (CPs) and 2D and 3D Metal-Organic Frameworks (MOFs) obtained from lanthanide metals, 3-hydroxinaftalene-2,7-disulfonic acid (3-OHNDS) and two different phenanthroline derivates as ancillary ligands. The first is a family of 2D compounds with formula [Ln(3-OHNDS)(H2O)2], where Ln = La(), Pr(), Nd() and Sm(). The addition of 1,10-phenanthroline (phen) in the reaction produces 1D compounds with general formula [Ln(3-OHNDS)(phen)(H2O)]·3H2O, where Ln = La(), Pr(), Nd() and Sm(). Finally, the synthesis with 3,4,7,8-tetramethyl-1,10-phenanthroline (3,4,7,8-TMPhen) as an ancillary ligand results in the formation of the 3D [La(3-OHNDS)(3,4,7,8-TMphen)(H2O)] () compound. The photoluminescence (PL) properties of 1D and 2D compounds were fully investigated in comparison with the 3-OHNDS ligand. One of the most important results was the obtaining of a white-light single-emitter without adding dopant atoms in the structure. With all these results in mind it was possible to establish structure-property relationships.

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

2017-12-01

We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

Estimation of the viscous properties of skin and subcutaneous tissue in uniaxial stress relaxation tests.

PubMed

Wu, John Z; Cutlip, Robert G; Welcome, Daniel; Dong, Ren G

2006-01-01

Knowledge of viscoelastic properties of soft tissues is essential for the finite element modelling of the stress/strain distributions in finger-pad during vibratory loading, which is important in exploring the mechanism of hand-arm vibration syndrome. In conventional procedures, skin and subcutaneous tissue have to be separated for testing the viscoelastic properties. In this study, a novel method has been proposed to simultaneously determine the viscoelastic properties of skin and subcutaneous tissue in uniaxial stress relaxation tests. A mathematical approach has been derived to obtain the creep and relaxation characteristics of skin and subcutaneous tissue using uniaxial stress relaxation data of skin/subcutaneous composite specimens. The micro-structures of collagen fiber networks in the soft tissue, which underline the tissue mechanical characteristics, will be intact in the proposed method. Therefore, the viscoelastic properties of soft tissues obtained using the proposed method would be more physiologically relevant than those obtained using the conventional method. The proposed approach has been utilized to measure the viscoelastic properties of soft tissues of pig. The relaxation curves of pig skin and subcutaneous tissue obtained in the current study agree well with those in literature. Using the proposed approach, reliable material properties of soft tissues can be obtained in a cost- and time-efficient manner, which simultaneously improves the physiological relevance.

Structural and optical properties of vanadium ion-implanted GaN

NASA Astrophysics Data System (ADS)

Macková, A.; Malinský, P.; Jagerová, A.; Sofer, Z.; Klímová, K.; Sedmidubský, D.; Mikulics, M.; Lorinčík, J.; Veselá, D.; Böttger, R.; Akhmadaliev, S.

2017-09-01

The field of advanced electronic and optical devices searches for a new generation of transistors and lasers. The practical development of these novel devices depends on the availability of materials with the appropriate magnetic and optical properties, which is strongly connected to the internal morphology and the structural properties of the prepared doped structures. In this contribution, we present the characterisation of V ion-doped GaN epitaxial layers. GaN layers, oriented along the (0 0 0 1) crystallographic direction, grown by low-pressure metal-organic vapour-phase epitaxy (MOVPE) on c-plane sapphire substrates were implanted with 400 keV V+ ions at fluences of 5 × 1015 and 5 × 1016 cm-2. Elemental depth profiling was accomplished by Rutherford Backscattering Spectrometry (RBS) and Secondary Ion Mass Spectrometry (SIMS) to obtain precise information about the dopant distribution. Structural investigations are needed to understand the influence of defect distribution on the crystal-matrix recovery and the desired structural and optical properties. The structural properties of the ion-implanted layers were characterised by RBS-channelling and Raman spectroscopy to get a comprehensive insight into the structural modification of implanted GaN and to study the influence of subsequent annealing on the crystalline matrix reconstruction. Photoluminescence measurement was carried out to check the optical properties of the prepared structures.

Structure and optical properties of noble metal and oxide nanoparticles dispersed in various polysaccharide biopolymers

NASA Astrophysics Data System (ADS)

Djoković, V.; Božanic, D. K.; Vodnik, V. V.; Krsmanović, R. M.; Trandafilovic, L. V.; Dimitrijević-Branković, S.

2011-10-01

We present the results on the structure and the optical properties of noble metal (Ag, Au) and oxide (ZnO) nanoparticles synthesized by various methods in different polysaccharide matrices such as chitosan, glycogen, alginate and starch. The structure of the obtained nanoparticles was studied in detail with microscopic techniques (TEM, SEM), while the XPS spectroscopy was used to investigate the effects at the nanoparticle-biomolecule interfaces. The antimicrobial activity of the nanocomposite films with Ag nanoparticles was tested against the Staphylococcus aureus, Escherichia coli and Candida albicans pathogens. In addition, we will present the results on the structure and optical properties of the tryptophan amino acid functionalized silver nanoparticles dispersed in water soluble polymer matrices.

Pressure induced phase transition and elastic properties of cerium mono-nitride (CeN)

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

Yaduvanshi, Namrata, E-mail: namrata-yaduvanshi@yahoo.com; Singh, Sadhna

2016-05-23

In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mono-nitride. We studied theoretically the structural properties of this compound (CeN) by using the improved interaction potential model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B{sub 1}) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.

Influence of Fe/Co ratio on structural and magnetic properties of (Fe100-xCox)84.5Nb5B8.5P2 alloy

NASA Astrophysics Data System (ADS)

Gehlot, K.; Kane, S. N.; Sinha, A. K.; Ghodke, N.; Varga, L. K.

2018-05-01

Structural and magnetic properties of a series of (Fe100-xCox)84.5Nb5B8.5P2 (x = 20, 40, 60) have been investigated respectively by using synchrotron x-ray diffraction and magnetic measurements. Results show that Fe/Co ratio: i) affects stability of the alloy against crystallization, ii) shows evidence for ordering, which has considerable effect on magnetic properties, iii) influences the grain diameter and volume fraction of the formed nano-grains range between 4.8 - 9.5 nm and 1.5 - 9 %, affects magnetic properties considerably. An empirical relation is obtained, which shows linear relationship between interatomic distances for 1st, 2nd co-ordination shell, suggests strong correlation between structural, magnetic properties.

BMFO-PVDF electrospun fiber based tunable metamaterial structures for electromagnetic interference shielding in microwave frequency region

NASA Astrophysics Data System (ADS)

Revathi, Venkatachalam; Dinesh Kumar, Sakthivel; Subramanian, Venkatachalam; Chellamuthu, Muthamizhchelvan

2015-11-01

Metamaterial structures are artificial structures that are useful in controlling the flow of electromagnetic radiation. In this paper, composite fibers of sub-micron thickness of barium substituted magnesium ferrite (Ba0.2Mg0.8Fe2O4) - polyvinylidene fluoride obtained by electrospinning is used as a substrate to design electromagnetic interference shielding structures. While electrospinning improves the ferroelectric properties of the polyvinylidene fluoride, the presence of barium magnesium ferrite modifies the magnetic property of the composite fiber. The dielectric and magnetic properties at microwave frequency measured using microwave cavity perturbation technique are used to design the reflection as well as absorption based tunable metamaterial structures for electromagnetic interference shielding in microwave frequency region. For one of the structures, the simulation indicates that single negative metamaterial structure becomes a double negative metamaterial under the external magnetic field.

Ab initio study of structural and mechanical property of solid molecular hydrogens

NASA Astrophysics Data System (ADS)

Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng

2015-06-01

Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3

NASA Astrophysics Data System (ADS)

Vaitheeswaran, G.; Kanchana, V.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Christensen, N. E.

2016-08-01

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent GW approximation. The GW calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3.

PubMed

Vaitheeswaran, G; Kanchana, V; Zhang, Xinxin; Ma, Yanming; Svane, A; Christensen, N E

2016-08-10

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent [Formula: see text] approximation. The [Formula: see text] calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Electrostatic and structural similarity of classical and non-classical lactam compounds

NASA Astrophysics Data System (ADS)

Coll, Miguel; Frau, Juan; Vilanova, Bartolomé; Donoso, Josefa; Muñoz, Francisco

2001-09-01

Various electrostatic and structural parameters for a series of classical and non-classical β-lactams were determined and compared in order to ascertain whether some specific β-lactams possess antibacterial or β-lactamase inhibitory properties. The electrostatic parameters obtained, based on the Distributed Multipole Analysis (DMA) of high-quality wavefunctions for the studied structures, suggest that some non-classical β-lactams effectively inhibit the action of β-lactamases. As shown in this work, such electrostatic parameters provide much more reliable information about the antibacterial and inhibitory properties of β-lactams than do structural parameters.

A computer package for the design and eigenproblem solution of damped linear multidegree of freedom systems

NASA Technical Reports Server (NTRS)

Ahmadian, M.; Inman, D. J.

1982-01-01

Systems described by the matrix differental equation are considered. An interactive design routine is presented for positive definite mass, damping, and stiffness matrices. Designing is accomplished by adjusting the mass, damping, and stiffness matrices to obtain a desired oscillation behavior. The algorithm also features interactively modifying the physical structure of the system, obtaining the matrix structure and a number of other system properties. In case of a general system, where the M, C, and K matrices lack any special properties, a routine for the eigenproblem solution of the system is developed. The latent roots are obtained by computing the characteristic polynomial of the system and solving for its roots. The above routines are prepared in FORTRAN IV and prove to be usable for the machines with low core memory.

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

PubMed

Giacomazzi, Luigi; Umari, P; Pasquarello, Alfredo

2005-08-12

We analyze the principal vibrational spectra of vitreous GeO(2) and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with experiment. The inelastic-neutron, the infrared, and the Raman spectra, calculated within a density-functional approach, also agree with respective experimental spectra. The accord for the Raman spectrum supports a Ge-O-Ge angle distribution centered at 135 degrees. The Raman feature X(2) is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.

Natural cellulose fibers from soybean straw.

PubMed

Reddy, Narendra; Yang, Yiqi

2009-07-01

This paper reports the development of natural cellulose technical fibers from soybean straw with properties similar to the natural cellulose fibers in current use. About 220 million tons of soybean straw available in the world every year could complement the byproducts of other major food crops as inexpensive, abundant and annually renewable sources for natural cellulose fibers. Using the agricultural byproducts as sources for fibers could help to address the concerns on the future price and availability of both the natural and synthetic fibers in current use and also help to add value to the food crops. A simple alkaline extraction was used to obtain technical fibers from soybean straw and the composition, structure and properties of the fibers was studied. Technical fibers obtained from soybean straw have high cellulose content (85%) but low% crystallinity (47%). The technical fibers have breaking tenacity (2.7 g/den) and breaking elongation (3.9%) higher than those of fibers obtained from wheat straw and sorghum stalk and leaves but lower than that of cotton. Overall, the structure and properties of the technical fibers obtained from soybean straw indicates that the fibers could be suitable for use in textile, composite and other industrial applications.

Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

NASA Astrophysics Data System (ADS)

Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam

2017-09-01

Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.

Laser-induced fluorescence imaging of subsurface tissue structures with a volume holographic spatial-spectral imaging system.

PubMed

Luo, Yuan; Gelsinger-Austin, Paul J; Watson, Jonathan M; Barbastathis, George; Barton, Jennifer K; Kostuk, Raymond K

2008-09-15

A three-dimensional imaging system incorporating multiplexed holographic gratings to visualize fluorescence tissue structures is presented. Holographic gratings formed in volume recording materials such as a phenanthrenquinone poly(methyl methacrylate) photopolymer have narrowband angular and spectral transmittance filtering properties that enable obtaining spatial-spectral information within an object. We demonstrate this imaging system's ability to obtain multiple depth-resolved fluorescence images simultaneously.

Intrinsic Properties and Structure of AB2 Laves Phase ZrW2

NASA Astrophysics Data System (ADS)

Wu, Junyan; Zhang, Bo; Zhan, Yongzhong

2017-06-01

Using the first-principle calculations along with the quasi-harmonic Debye model, we explore the structural, thermodynamic, mechanical, and electronic properties of ZrW2 intermetallic considering temperature or pressure effect. The computed equilibrium lattice parameter here is highly consistent with previous available results. The obtained formation enthalpy reveals that the ZrW2 is structurally stable in the pressure range of 0 to 100 GPa. The pressure and temperature dependences of V/ V 0 ratio, constant volume specific heat capacity, thermal expansion coefficient, and Debye temperature of ZrW2 have been obtained. The calculated minimum thermal conductivity k min of ZrW2 is fairly small and shows anisotropy, which implies that ZrW2 has promising thermal-insulating application in engineering and may be competent for the thermal barrier materials. Moreover, from the results of elastic properties, we found the ZrW2 is mechanically stable and exhibits elastic anisotropy and the extent of elastic anisotropy increases with pressure. Additionally, ZrW2 shows ductile nature and its mechanical moduli all enhance as pressure increases, which is further confirmed by the findings from the electronic properties.

Probabilistic Methods for Structural Reliability and Risk

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2010-01-01

A probabilistic method is used to evaluate the structural reliability and risk of select metallic and composite structures. The method is a multiscale, multifunctional and it is based on the most elemental level. A multifactor interaction model is used to describe the material properties which are subsequently evaluated probabilistically. The metallic structure is a two rotor aircraft engine, while the composite structures consist of laminated plies (multiscale) and the properties of each ply are the multifunctional representation. The structural component is modeled by finite element. The solution method for structural responses is obtained by an updated simulation scheme. The results show that the risk for the two rotor engine is about 0.0001 and the composite built-up structure is also 0.0001.

Probabilistic Methods for Structural Reliability and Risk

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2008-01-01

A probabilistic method is used to evaluate the structural reliability and risk of select metallic and composite structures. The method is a multiscale, multifunctional and it is based on the most elemental level. A multi-factor interaction model is used to describe the material properties which are subsequently evaluated probabilistically. The metallic structure is a two rotor aircraft engine, while the composite structures consist of laminated plies (multiscale) and the properties of each ply are the multifunctional representation. The structural component is modeled by finite element. The solution method for structural responses is obtained by an updated simulation scheme. The results show that the risk for the two rotor engine is about 0.0001 and the composite built-up structure is also 0.0001.

Facile preparation, optical and electrochemical properties of layer-by-layer V2O5 quadrate structures

NASA Astrophysics Data System (ADS)

Zhang, Yifu; Zheng, Jiqi; Wang, Qiushi; Hu, Tao; Tian, Fuping; Meng, Changgong

2017-03-01

Layer-by-layer V2O5 structures self-assembly by quadrate sheets like "multilayer cake" were successfully synthesized using NH4VO3 as the vanadium sources by a facile hydrothermal route and combination of the calcination. The structure and composition were characterized by field emission scanning electron microscopy, energy-dispersive X-ray spectrometer, X-ray powder diffraction, Raman and Fourier transform infrared spectroscopy. The optical properties of the as-obtained V2O5 layer-by-layer structures were investigated by the Ultraviolet-visible spectroscopy and photoluminescence spectrum. The electrochemical properties of the as-obtained V2O5 layer-by-layer structures as electrodes in supercapacitor device were measured by cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) both in the aqueous and organic electrolyte. The specific capacitance is 347 F g-1 at 1 A g-1 in organic electrolyte, which is improved by 46% compared with 238 F g-1 in aqueous electrolyte. During the cycle performance, the specific capacitances of V2O5 layer-by-layer structures after 100 cycles are 30% and 82% of the initial discharge capacity in the aqueous and organic electrolyte, respectively, indicating the cycle performance is significantly improved in organic electrolyte. Our results turn out that layer-by-layer V2O5 structures are an ideal material for supercapacitor electrode in the present work.

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

PubMed

Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc

2017-04-11

All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO 2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

Boltzmann transport properties of ultra thin-layer of h-CX monolayers

NASA Astrophysics Data System (ADS)

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh

2018-04-01

Structural, electronic and thermoelectric properties of monolayer h-CX (X= Al, As, B, Bi, Ga, In, P, N, Sb and Tl) have been computed using density functional theory (DFT). The structural, electronic band structure, phonon dispersion curves and thermoelectric properties have been investigated. h-CGa and h-CTl show the periodically lattice vibrations and h-CB and h-CIn show small imaginary ZA frequencies. Thermoelectric properties are obtained using BoltzTrap code with the constant relaxation time (τ) approximation such as electronic, thermal and electrical conductivity calculated for various temperatures. The results indicate that h-CGa, h-CIn, h-CTl and h-CAl have direct band gaps with minimum electronic thermal and electrical conductivity while h-CB and h-CN show the high electronic thermal and electrical conductivity with highest cohesive energy.

Pawlak Algebra and Approximate Structure on Fuzzy Lattice

PubMed Central

Zhuang, Ying; Liu, Wenqi; Wu, Chin-Chia; Li, Jinhai

2014-01-01

The aim of this paper is to investigate the general approximation structure, weak approximation operators, and Pawlak algebra in the framework of fuzzy lattice, lattice topology, and auxiliary ordering. First, we prove that the weak approximation operator space forms a complete distributive lattice. Then we study the properties of transitive closure of approximation operators and apply them to rough set theory. We also investigate molecule Pawlak algebra and obtain some related properties. PMID:25152922

Pawlak algebra and approximate structure on fuzzy lattice.

PubMed

Zhuang, Ying; Liu, Wenqi; Wu, Chin-Chia; Li, Jinhai

2014-01-01

The aim of this paper is to investigate the general approximation structure, weak approximation operators, and Pawlak algebra in the framework of fuzzy lattice, lattice topology, and auxiliary ordering. First, we prove that the weak approximation operator space forms a complete distributive lattice. Then we study the properties of transitive closure of approximation operators and apply them to rough set theory. We also investigate molecule Pawlak algebra and obtain some related properties.

Structural characterization/correlation of calorimetric properties of coal fluids: Final report, September 1, 1985--August 31, 1988

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

Starling, K.E.; Mallinson, R.G.; Li, M.H.

The objective of this research is to examine the relationship between the calorimetric properties of coal fluids and their molecular functional group composition. Coal fluid samples which have had their calorimetric properties measured are characterized using proton NMR, IR, and elemental analysis. These characterizations are then used in a chemical structural model to determine the composition of the coal fluid in terms of the important molecular functional groups. These functional groups are particularly important in determining the intramolecular based properties of a fluid, such as ideal gas heat capacities. Correlational frameworks for ideal gas heat capacities are then examined withinmore » an existing equation of state methodology to determine an optimal correlation. The optimal correlation for obtaining the characterization/chemical structure information and the sensitivity of the correlation to the characterization and structural model is examined. 8 refs.« less

Structural characterization/correlation of calorimetric properties of coal fluids: Second annual report, September 1, 1986-August 31, 1987

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

Starling, K.E.; Mallinson, R.G.; Li, M.H.

The objective of this research is to examine the relationship between the calorimetric properties of coal fluids and their molecular functional group composition. Coal fluid samples which have had their calorimetric properties measured are characterized using proton NMR, ir, and elemental analysis. These characterizations are then used in a chemical structural model to determine the composition of the coal fluid in terms of the important molecular functional groups. These functional groups are particularly important in determining the intramolecular based properties of a fluid, such as ideal gas heat capacities. Correlational frameworks for ideal gas heat capacities are then examined withinmore » an existing equation of state methodology to determine an optimal correlation. The optimal correlation for obtaining the characterization/chemical structure information and the sensitivity of the correlation to the characterization and structural model is examined.« less

Experimental study of optical and electrical properties of ZnO nano composites electrodeposited on n-porous silicon substrate for photovoltaic applications

NASA Astrophysics Data System (ADS)

Selmane, Naceur; Cheknane, Ali; Gabouze, Nourddine; Maloufi, Nabila; Aillerie, Michel

2017-11-01

ZnO films deposited on silicon porous substrates (PS) were prepared by electro-deposition anodization on n type (100) silicon wafer. This ZnO/PS structure combines substrates having specific structural and optical properties (IR emission), with nano-composites of ZnO potentially interesting due to their functional properties (UV emission) to be integrated as constitutive elements of devices in various optoelectronic applications mainly in blue light emitters. With this combined structure, the blue shift in the PL peak is possible and easy to obtain (467nm). The vibration modes of PS and ZnO films on PS substrates (ZnO /PS) were investigated by infrared (FTIR) measurements and their behaviors were analyzed and discussed by considering the structural properties characterized by X-ray diffraction (DRX) and scanning electronic microscopy (MEB).

Structural characterization/correlation of calorimetric properties of coal fluids. First annual report, September 1, 1985-August 31, 1986

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

Starling, K.E.; Mallinson, R.G.; Li, M.H.

The objective of this research is to examine the relationship between the calorimetric properties of coal liquids and their molecular functional group composition. Coal liquid samples which have had their calorimetric properties measured are characterized using proton NMR, ir and elemental analysis. These characterizations are then used in a chemical structural model to determine the composition of the coal liquid in terms of the important molecular functional groups. These functional groups are particularly important in determining the intramolecular based properties of a fluid, such as ideal gas heat capacities. Correlational frameworks for heat capacities will then be examined within anmore » existing equation of state methodology to determine an optimal correlation. Also, the optimal recipe for obtaining the characterization/chemical structure information and the sensitivity of the correlation to the characterization and structural model will be examined and determined. 7 refs.« less

A new definition and properties of the similarity value between two protein structures.

PubMed

Saberi Fathi, S M

2016-10-01

Knowledge regarding the 3D structure of a protein provides useful information about the protein's functional properties. Particularly, structural similarity between proteins can be used as a good predictor of functional similarity. One method that uses the 3D geometrical structure of proteins in order to compare them is the similarity value (SV). In this paper, we introduce a new definition of the SV measure for comparing two proteins. To this end, we consider the mass of the protein's atoms and concentrate on the number of protein's atoms to be compared. This defines a new measure, called the weighted similarity value (WSV), adding physical properties to geometrical properties. We also show that our results are in good agreement with the results obtained by TM-SCORE and DALILITE. WSV can be of use in protein classification and in drug discovery.

The effect of a combined low-pressure gas discharge on metal surfaces

NASA Astrophysics Data System (ADS)

Brzhozovskii, B.; Brovkova, M.; Gestrin, S.; Martynov, V.; Zinina, E.

2018-04-01

The properties and effects of a combined gas discharge, obtained by superimposing ultrahigh-frequency electromagnetic and electrostatic fields on the surface of metal products, have been studied. Estimates for the main physical properties characterizing the discharge have been obtained. The paper shows that the properties of a combined discharge essentially depend on the sign of the constant electric potential of the workpiece. In the case of a positive potential, there is a substantial hardening of the metal surface layer. Blanket coating formation, which is a nanocomposite two-phase structure, has been recorded.

Probabilities for time-dependent properties in classical and quantum mechanics

NASA Astrophysics Data System (ADS)

Losada, Marcelo; Vanni, Leonardo; Laura, Roberto

2013-05-01

We present a formalism which allows one to define probabilities for expressions that involve properties at different times for classical and quantum systems and we study its lattice structure. The formalism is based on the notion of time translation of properties. In the quantum case, the properties involved should satisfy compatibility conditions in order to obtain well-defined probabilities. The formalism is applied to describe the double-slit experiment.

Structure formation and properties of a copper-aluminum joint produced by ultrasound-assisted explosive welding

NASA Astrophysics Data System (ADS)

Kuz'min, E. V.; Peev, A. P.; Kuz'min, S. V.; Lysak, V. I.

2017-08-01

The effect of ultrasound-assisted explosive welding on the structure formation and the properties of copper-aluminum joints is studied. Ultrasound-assisted explosive welding improves the quality of formed copper-aluminum joints, i.e., enhances their strength and significantly reduces the amount of fused metal over the entire weldability range. It is shown that ultrasound-assisted explosive welding can noticeably extend the weldability range of the copper-aluminum pair to obtain equal-in-strength joints with minimum structural heterogeneity in the wide welding range.

Quantification of soil structure based on Minkowski functions

NASA Astrophysics Data System (ADS)

Vogel, H.-J.; Weller, U.; Schlüter, S.

2010-10-01

The structure of soils and other geologic media is a complex three-dimensional object. Most of the physical material properties including mechanical and hydraulic characteristics are immediately linked to the structure given by the pore space and its spatial distribution. It is an old dream and still a formidable challenge to relate structural features of porous media to their functional properties. Using tomographic techniques, soil structure can be directly observed at a range of spatial scales. In this paper we present a scale-invariant concept to quantify complex structures based on a limited set of meaningful morphological functions. They are based on d+1 Minkowski functionals as defined for d-dimensional bodies. These basic quantities are determined as a function of pore size or aggregate size obtained by filter procedures using mathematical morphology. The resulting Minkowski functions provide valuable information on the size of pores and aggregates, the pore surface area and the pore topology having the potential to be linked to physical properties. The theoretical background and the related algorithms are presented and the approach is demonstrated for the pore structure of an arable soil and the pore structure of a sand both obtained by X-ray micro-tomography. We also analyze the fundamental problem of limited resolution which is critical for any attempt to quantify structural features at any scale using samples of different size recorded at different resolutions. The results demonstrate that objects smaller than 5 voxels are critical for quantitative analysis.

Structural and magnetic properties of FeCoC system obtained by mechanical alloying

NASA Astrophysics Data System (ADS)

Rincón Soler, A. I.; Rodríguez Jacobo, R. R.; Medina Barreto, M. H.; Cruz-Muñoz, B.

2017-11-01

Fe96-XCoXC4 (x = 0, 10, 20, 30, 40 at. %) alloys were obtained by mechanical alloying of Fe, C and Co powders using high-energy milling. The structural and magnetic properties of the alloy system were analyzed by X-ray diffraction, Scanning Electron Microscopy (SEM), Vibrating Sample Magnetometer (VSM) and Mössbauer Spectrometry at room temperature. The X-ray diffraction patterns showed a BCC-FeCoC structure phase for all samples, as well as a lattice parameter that slightly decreases with Co content. The saturation magnetization and coercive field were analyzed as a function of Co content. The Mössbauer spectra were fitted with a hyperfine magnetic field distribution showing the ferromagnetic behavior and the disordered character of the samples. The mean hyperfine magnetic field remained nearly constant (358 T) with Co content.

Theoretical studies of Pt-Ti nanoparticles for potential use as PEMFC electrocatalysts.

PubMed

Jennings, Paul C; Pollet, Bruno G; Johnston, Roy L

2012-03-07

A theoretical investigation is presented of alloying platinum with titanium to form binary Pt-Ti nanoalloys as an alternative to the expensive pure platinum catalysts commonly used for Proton Exchange Membrane Fuel Cell cathode electrocatalysts. Density Functional Theory calculations are performed to investigate compositional effects on structural properties as well as Oxygen Reduction Reaction kinetics and poisoning effects. High symmetry A(32)-B(6) clusters are studied to investigate structural properties. From these structures binding energies of hydroxyl and carbon monoxide are studied on a range of sites on the surface of the clusters. Promising results are obtained suggesting that the bimetallic Pt-Ti nanoalloys may exhibit enhanced properties compared to pure platinum catalysts.

Synthesis, characterization of double perovskite Ca{sub 2}MSbO{sub 6} (M = Dy, Fe, Cr, Al) materials via sol–gel auto-combustion and their catalytic properties

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

Feraru, S.; Samoila, P.; Borhan, A.I.

2013-10-15

Double perovskite-type oxide Ca{sub 2}MSbO{sub 6} materials, where M = Dy, Fe, Cr, and Al, were prepared by using the sol–gel auto-combustion method. The role of different B-site cations on their synthesis, structures, morphologies and catalytic properties was investigated. The progress of double-perovskite type structure formation and the disappearance of the organic phases were monitored by infrared absorption spectroscopy (FTIR). Double perovskite oxide structures were evaluated using X-ray diffraction (XRD), while the microstructure of obtained compounds was studied using scanning electron microscopy (SEM). Also, BET surface areas were measured at the liquid nitrogen temperature by nitrogen adsorption. Catalytic properties ofmore » the obtained compounds were evaluated by test reaction of hydrogen peroxide decomposition. - Highlights: • Ca{sub 2}MSbO{sub 6} double perovskites were obtained by sol–gel auto-combustion method. • Ca{sub 2}MSbO{sub 6} (M = Dy, Fe, Cr and Al) as catalysts in H{sub 2}O{sub 2} decomposition • Strong relationship between particles' shape, BET area and catalytic performance • Ca{sub 2}FeSbO{sub 6} spherical grains show superior catalytic activity.« less

Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution.

PubMed

Carbó-Dorca, Ramon; Gallegos, Ana; Sánchez, Angel J

2009-05-01

Classical quantitative structure-properties relationship (QSPR) statistical techniques unavoidably present an inherent paradoxical computational context. They rely on the definition of a Gram matrix in descriptor spaces, which is used afterwards to reduce the original dimension via several possible kinds of algebraic manipulations. From there, effective models for the computation of unknown properties of known molecular structures are obtained. However, the reduced descriptor dimension causes linear dependence within the set of discrete vector molecular representations, leading to positive semi-definite Gram matrices in molecular spaces. To resolve this QSPR dimensionality paradox (QSPR DP) here is proposed to adopt as starting point the quantum QSPR (QQSPR) computational framework perspective, where density functions act as infinite dimensional descriptors. The fundamental QQSPR equation, deduced from employing quantum expectation value numerical evaluation, can be approximately solved in order to obtain models exempt of the QSPR DP. The substitution of the quantum similarity matrix by an empirical Gram matrix in molecular spaces, build up with the original non manipulated discrete molecular descriptor vectors, permits to obtain classical QSPR models with the same characteristics as in QQSPR, that is: possessing a certain degree of causality and explicitly independent of the descriptor dimension. 2008 Wiley Periodicals, Inc.

Nano-Fiber Reinforced Enhancements in Composite Polymer Matrices

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2009-01-01

Nano-fibers are used to reinforce polymer matrices to enhance the matrix dependent properties that are subsequently used in conventional structural composites. A quasi isotropic configuration is used in arranging like nano-fibers through the thickness to ascertain equiaxial enhanced matrix behavior. The nano-fiber volume ratios are used to obtain the enhanced matrix strength properties for 0.01,0.03, and 0.05 nano-fiber volume rates. These enhanced nano-fiber matrices are used with conventional fiber volume ratios of 0.3 and 0.5 to obtain the composite properties. Results show that nano-fiber enhanced matrices of higher than 0.3 nano-fiber volume ratio are degrading the composite properties.

Effect of Material Ion Exchanges on the Mechanical Stiffness Properties and Shear Deformation of Hydrated Cement Material Chemistry Structure C-S-H Jennite -- A Computational Modeling Study

NASA Astrophysics Data System (ADS)

Adebiyi, Babatunde Mattew

Material properties and performance are governed by material molecular chemistry structures and molecular level interactions. Methods to understand relationships between the material properties and performance and their correlation to the molecular level chemistry and morphology, and thus find ways of manipulating and adjusting matters at the atomistic level in order to improve material performance, are required. A computational material modeling methodology is investigated and demonstrated for a key cement hydrated component material chemistry structure of Calcium-Silicate-Hydrate (C-S-H) Jennite in this work. The effect of material ion exchanges on the mechanical stiffness properties and shear deformation behavior of hydrated cement material chemistry structure of Calcium Silicate Hydrate (C-S-H) Jennite was studied. Calcium ions were replaced with Magnesium ions in Jennite structure of the C-S-H gel. Different level of substitution of the ions was used. The traditional Jennite structure was obtained from the American Mineralogist Crystal Structure Database and super cells of the structures were created using a Molecular Dynamics Analyzer and Visualizer Material Studio. Molecular dynamics parameters used in the modeling analysis were determined by carrying out initial dynamic studies. 64 unit cell of C-S-H Jennite was used in material modeling analysis studies based on convergence results obtained from the elastic modulus and total energies. NVT forcite dynamics using COMPASS force field based on 200 ps dynamics time was used to determine mechanical modulus of the traditional C-S-H gel and the Magnesium ion modified structures. NVT Discover dynamics using COMPASS forcefield was used in the material modeling studies to investigate the influence of ionic exchange on the shear deformation of the associated material chemistry structures. A prior established quasi-static deformation method to emulate shear deformation of C-S-H material chemistry structure that is based on a triclinic crystal structure was used, by deforming the triclinic crystal structure at 0.2 degree per time step for 75 steps of deformation. It was observed that there is a decrease in the total energies of the systems as the percentage of magnesium ion increases in the C-S-H Jennite molecular structure systems. Investigation of effect of ion exchange on the elastic modulus shows that the elastic stiffness modulus tends to decrease as the amount of Mg in the systems increases, using either COMPASS or universal force field. On the other hand, shear moduli obtained after deforming the structures computed from the stress-strain curve obtained from material modeling increases as the amount of Mg increases in the system. The present investigations also showed that ultimate shear stress obtained from predicted shear stress---strain also increases with amount of Mg in the chemistry structure. Present study clearly demonstrates that computational material modeling following molecular dynamics analysis methodology is an effective way to predict and understand the effective material chemistry and additive changes on the stiffness and deformation characteristics in cementitious materials, and the results suggest that this method can be extended to other materials.

A novel structure of gel grown strontium cyanurate crystal and its structural, optical, electrical characterization

NASA Astrophysics Data System (ADS)

Divya, R.; Nair, Lekshmi P.; Bijini, B. R.; Nair, C. M. K.; Gopakumar, N.; Babu, K. Rajendra

2017-12-01

Strontium cyanurate crystals with novel structure and unique optical property like mechanoluminescence have been grown by conventional gel method. Transparent crystals were obtained. The single crystal X-ray diffraction analysis reveals the exquisite structure of the grown crystal. The crystal is centrosymmetric and has a three dimensional polymeric structure. The powder X ray diffraction analysis confirms its crystalline nature. The functional groups present in the crystal were identified by Fourier transform infrared spectroscopy. Elemental analysis confirmed the composition of the complex. A study of thermal properties was done by thermo gravimetric analysis and differential thermal analysis. The optical properties like band gap, refractive index and extinction coefficient were evaluated from the UV visible spectral analysis. The etching study was done to reveal the dislocations in the crystal which in turn explains mechanoluminescence emission. The mechanoluminescence property exhibited by the crystal makes it suitable for stress sensing applications. Besides being a centrosymmetric crystal, it also exhibits NLO behavior. Dielectric properties were studied and theoretical calculations of Fermi energy, valence electron plasma energy, penn gap and polarisability have been done.

Influence of Ar-irradiation on structural and nanomechanical properties of pure zirconium measured by means of GIXRD and nanoindentation techniques

NASA Astrophysics Data System (ADS)

Kurpaska, L.; Gapinska, M.; Jasinski, J.; Lesniak, M.; Sitarz, M.; Nowakowska-Langier, K.; Jagielski, J.; Wozniak, K.

2016-12-01

An effect of Ar-irradiation on structural and nanomechanical properties of pure zirconium at room temperature was investigated. In order to simulate the radiation damage, the argon ions were implanted into the pure zirconium coupons with fluences ranging from 1 × 1015 to 1 × 1017 cm-2. Prior to irradiation, zirconium samples were chemically polished with a solution of HF/HNO3/H2O. Structural properties of the implanted layer were studied using Grazing Incidence X-Ray Diffraction (GIXRD) technique. The nanomechanical properties of the material were measured by means of nanoindentation technique. The obtained results revealed correlation between Ar-implantation fluence, hardness and structural properties (as confirmed by the modification of the diffraction peaks). Material hardening and peak shift & broadening in GIXD spectra were associated with the local increase of micro-strains, which is related to the increased density of type - dislocation loops. Presented study confirms that the structural changes induced by ion irradiation are directly linked to the mechanical response of the sample.

Damage location and quantification of a pretensioned concrete beam using stochastic subspace identification

NASA Astrophysics Data System (ADS)

Cancelli, Alessandro; Micheli, Laura; Laflamme, Simon; Alipour, Alice; Sritharan, Sri; Ubertini, Filippo

2017-04-01

Stochastic subspace identification (SSID) is a first-order linear system identification technique enabling modal analysis through the time domain. Research in the field of structural health monitoring has demonstrated that SSID can be used to successfully retrieve modal properties, including modal damping ratios, using output-only measurements. In this paper, the utilization of SSID for indirectly retrieving structures' stiffness matrix was investigated, through the study of a simply supported reinforced concrete beam subjected to dynamic loads. Hence, by introducing a physical model of the structure, a second-order identification method is achieved. The reconstruction is based on system condensation methods, which enables calculation of reduced order stiffness, damping, and mass matrices for the structural system. The methods compute the reduced order matrices directly from the modal properties, obtained through the use of SSID. Lastly, the reduced properties of the system are used to reconstruct the stiffness matrix of the beam. The proposed approach is first verified through numerical simulations and then validated using experimental data obtained from a full-scale reinforced concrete beam that experienced progressive damage. Results show that the SSID technique can be used to diagnose, locate, and quantify damage through the reconstruction of the stiffness matrix.

Synthesis and Magnetic Properties of Ni-DOPED ZnO Thin Films: Experimental and AB INITIO Study

NASA Astrophysics Data System (ADS)

Rouchdi, M.; Salmani, E.; Hat, A. El; Hassanain, N.; Mzerd, A.

Structural and magnetic properties of Zn1-xNixO thin films and diluted magnetic semiconductors have been investigated. This sample has been synthesized using a spray pyrolysis technique with a stoechiometric mixture of zinc acetate (C4H6O4Znṡ2H2O) and Nickel acetate (C4H6O4Niṡ 2H2O) on a heated glass substrate at 450∘C. The films were characterized by X-ray diffraction (XRD), UV-Vis spectrophotometry and Hall Effect measurements. These films of ZnO crystallized in the hexagonal Wurtzite structure. The optical study showed that the band-gap energy was increased, from 3.3eV to 3.5eV, with increasing the Ni concentration. The film resistivity was affected by Ni-doping, and the best resistivity value 1.15×10-2 (Ω cm) was obtained for the film doped with 2 at.% Ni. The electronic structure and optical properties of the Wurtzite structure Zn1-xNixO were obtained by first-principles calculations using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation (CPA), as well as CPA confirm our results.

Structure and soft magnetic properties of Fe-Si-B-P-Cu nanocrystalline alloys with minor Mn addition

NASA Astrophysics Data System (ADS)

Jia, Xingjie; Li, Yanhui; Wu, Licheng; Zhang, Wei

2018-05-01

Addition of minor Mn effectively improves the amorphous-forming ability and thermal stability of the Fe85Si2B8P4Cu1 alloy. With increasing the Mn content from 0 to 3 at.%, the critical thickness for amorphous formation and onset temperature of the primary crystallization increase from 14 μm and 659 K to 27 μm and 668 K, respectively. The fine nanocrystalline structure with α-Fe grains in size (D) of < 20 nm was obtained for the annealed amorphous alloys, which show excellent soft magnetic properties. The alloying of Mn reduces the coercivity (Hc) by decreasing the D value and widens the optimum annealing temperature range for obtaining low Hc, although the saturation magnetic flux density (Bs) is decreased slightly. The Fe83Mn2Si2B8P4Cu1 nanocrystalline alloy possesses fine structure with a D of ˜17.5 nm, and exhibits a high Bs of ˜1.75 T and a low Hc of ˜5.9 A/m. The mechanism related to the alloying effects on the structure and magnetic properties was discussed in term of the crystallization activation energy.

Fabrication and In Situ Transmission Electron Microscope Characterization of Free-Standing Graphene Nanoribbon Devices.

PubMed

Wang, Qing; Kitaura, Ryo; Suzuki, Shoji; Miyauchi, Yuhei; Matsuda, Kazunari; Yamamoto, Yuta; Arai, Shigeo; Shinohara, Hisanori

2016-01-26

Edge-dependent electronic properties of graphene nanoribbons (GNRs) have attracted intense interests. To fully understand the electronic properties of GNRs, the combination of precise structural characterization and electronic property measurement is essential. For this purpose, two experimental techniques using free-standing GNR devices have been developed, which leads to the simultaneous characterization of electronic properties and structures of GNRs. Free-standing graphene has been sculpted by a focused electron beam in transmission electron microscope (TEM) and then purified and narrowed by Joule heating down to several nanometer width. Structure-dependent electronic properties are observed in TEM, and significant increase in sheet resistance and semiconducting behavior become more salient as the width of GNR decreases. The narrowest GNR width we obtained with the present method is about 1.6 nm with a large transport gap of 400 meV.

Nanocrystalline hydroxyapatite enriched in selenite and manganese ions: physicochemical and antibacterial properties

NASA Astrophysics Data System (ADS)

Kolmas, Joanna; Groszyk, Ewa; Piotrowska, Urszula

2015-07-01

In this work, we used the co-precipitation method to synthesize hydroxyapatite (Mn-SeO3-HA) containing both selenium IV (approximately 3.60 wt.%) and manganese II (approximately 0.29 wt.%). Pure hydroxyapatite (HA), hydroxyapatite-containing manganese (II) ions (Mn-HA), and hydroxyapatite-containing selenite ions alone (SeO3-HA), prepared with the same method, were used as reference materials. The structures and physicochemical properties of all the obtained samples were investigated. PXRD studies showed that the obtained materials were homogeneous and consisted of apatite phase. Introducing selenites into the hydroxyapatite crystals considerably affects the size and degree of ordering. Experiments with transmission electron microscopy (TEM) showed that Mn-SeO3-HA crystals are very small, needle-like, and tend to form agglomerates. Fourier transform infrared spectroscopy (FT-IR) and solid-state nuclear magnetic resonance (ssNMR) were used to analyze the structure of the obtained material. Preliminary microbiological tests showed that the material demonstrated antibacterial activity against Staphylococcus aureus, yet such properties were not confirmed regarding Escherichia coli. PACS codes: 61, 76, 81

Physicochemical properties of manganese oxides obtained via the sol-gel method: The reduction of potassium permanganate by polyvinyl alcohol

NASA Astrophysics Data System (ADS)

Ivanets, A. I.; Prozorovich, V. G.; Krivoshapkina, E. F.; Kuznetsova, T. F.; Krivoshapkin, P. V.; Katsoshvili, L. L.

2017-08-01

Experimental data on the sol-gel synthesis of manganese oxides formed during the reduction of potassium permanganate by polyvinyl alcohol in an aqueous medium are presented. The physicochemical properties of the obtained manganese oxide systems that depend on the conditions of the synthesis are studied by means of DTA, XRD, SEM, and the low temperature adsorption-desorption of nitrogen. It is found that the obtained samples have a mesoporous structure and predominantly consist of double potassium-manganese oxide K2Mn4O8 with a tunnel structure and impurities of oxides such as α-MnO2, MnO, α-Mn2O3, and Mn5O8. It is shown that the proposed method of synthesis allows us to regulate the size and volume of mesopores and, to a lesser extent, the texture of the obtained oxides, which can be considered promising sorbents for the selective extraction of strontium and cesium ions from multicomponent aqueous solutions.

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

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

Kocak, Belgin, E-mail: koakbelgin@gmail.com; Ciftci, Yasemin Oztekin, E-mail: yasemin@gazi.edu.tr

2016-03-25

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions ofmore » Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.« less

Electromigration and the structure of metallic nanocontacts

NASA Astrophysics Data System (ADS)

Hoffmann-Vogel, R.

2017-09-01

This article reviews efforts to structurally characterize metallic nanocontacts. While the electronic characterization of such junctions is relatively straight forward, usually it is technically challenging to study the nanocontact's structure at small length scales. However, knowing that the structure is the basis for understanding the electronic properties of the nanocontact, for example, it is necessary to explain the electronic properties by calculations based on structural models. Besides using a gate electrode, controlling the structure is an important way of understanding how the electronic transport properties can be influenced. A key to make structural information directly accessible is to choose a fabrication method that is adapted to the structural characterization method. Special emphasis is given to transmission electron microscopy fabrication and to thermally assisted electromigration methods due to their potential for obtaining information on both electrodes of the forming nanocontact. Controlled electromigration aims at studying the contact at constant temperature of the contact during electromigration compared to studies at constant temperature of the environment as done previously. We review efforts to calculate electromigration forces. We describe how hot spots are formed during electromigration. We summarize implications for the structure obtained from studies of the ballistic transport regime, tunneling, and Coulomb-blockade. We review the structure of the nanocontacts known from direct structural characterization. Single-crystalline wires allow suppressing grain boundary electromigration. In thin films, the substrate plays an important role in influencing the defect and temperature distribution. Hot-spot formation and recrystallization are observed. We add information on the local temperature and current density and on alloys important for microelectronic interconnects.

Predicted phototoxicities of carbon nano-material by quantum mechanical calculations.

EPA Science Inventory

The basis of this research is obtaining the best quantum mechanical structure of carbon nanomaterials and is fundamental in determining their other properties. Therefore, their predictive phototoxicity is directly related to the materials’ structure. The results of this project w...

On-line failure detection and damping measurement of aerospace structures by random decrement signatures

NASA Technical Reports Server (NTRS)

Cole, H. A., Jr.

1973-01-01

Random decrement signatures of structures vibrating in a random environment are studied through use of computer-generated and experimental data. Statistical properties obtained indicate that these signatures are stable in form and scale and hence, should have wide application in one-line failure detection and damping measurement. On-line procedures are described and equations for estimating record-length requirements to obtain signatures of a prescribed precision are given.

A composite structure based on reduced graphene oxide and metal oxide nanomaterials for chemical sensors.

PubMed

Galstyan, Vardan; Comini, Elisabetta; Kholmanov, Iskandar; Ponzoni, Andrea; Sberveglieri, Veronica; Poli, Nicola; Faglia, Guido; Sberveglieri, Giorgio

2016-01-01

A hybrid nanostructure based on reduced graphene oxide and ZnO has been obtained for the detection of volatile organic compounds. The sensing properties of the hybrid structure have been studied for different concentrations of ethanol and acetone. The response of the hybrid material is significantly higher compared to pristine ZnO nanostructures. The obtained results have shown that the nanohybrid is a promising structure for the monitoring of environmental pollutants and for the application of breath tests in assessment of exposure to volatile organic compounds.

Structure influence on mechanical and acoustic properties of freeze-dried gels obtained with the use of hydrocolloids.

PubMed

Ciurzyńska, Agnieszka; Marzec, Agata; Mieszkowska, Arleta; Lenart, Andrzej

2017-04-01

The influence of the structure formed by the type of hydrocolloids (low-methoxyl pectin, the mixture of xanthan gum, and locust bean gum, and mixture of xanthan gum, and guar gum) and the aeration time (3, 5, 7, and 9 min) on textural properties of freeze-dried gels were investigated. The hardest texture generating the strongest acoustic emission was obtained by freeze-dried pectin gel, characterised by the lowest porosity and the largest pore diameter. Aeration time significantly affected mechanical and acoustic properties of the pectin gel lyophilisate. No effect of gel aeration time on tested characteristics of samples with mixture of hydrocolloids was observed. Strong positive correlations between acoustic energy as well as the maximum force and work and negative ones between porosity and pore diameter indicate that greater resilience and stronger acoustic emission of freeze-dried gels was caused by the reduction of porosity and the increase in the pore size of the material. The research is expected to show the phenomenon of structure formation when preparing and freeze-drying gels and explain the influence of the process parameters (time of aeration, the type of hydrocolloids) on the formation of the internal structure and physical properties of a dried product, especially mechanical and acoustic properties. This achievement will contribute to the development of the science of food and human nutrition, especially within the context of the popular research on aerated diet products. The expected result will be the ability to develop a new technology for producing food with a delicate texture, using the phenomenon of sublimation. As a result, designing changes in the structure of freeze-dried fruit gels with a delicate structure will be possible due to the choice of ingredients and aeration parameters in order to develop innovative food characterised by favorable nutritional, health and functional properties, which will be attractive for the consumers. © 2016 Wiley Periodicals, Inc.

Structure and dielectric properties of Na0.5Bi0.5TiO3-CaTiO3 solid solutions

NASA Astrophysics Data System (ADS)

Birks, E.; Dunce, M.; Ignatans, R.; Kuzmin, A.; Plaude, A.; Antonova, M.; Kundzins, K.; Sternberg, A.

2016-02-01

Despite wide studies of Na0.5Bi0.5TiO3, structure of this material and its connection with the observed physical properties still raise numerous questions due to mutually contradicting results obtained. Here, structure and dielectric properties of poled and unpoled Na0.5Bi0.5TiO3-CaTiO3 solid solutions are studied, projecting the obtained concentration dependence of structure and dielectric properties on pure Na0.5Bi0.5TiO3 as the end member of this material group. X-ray diffraction patterns for Na0.5Bi0.5TiO3-CaTiO3 solid solutions reveal dominating of an orthorhombic Pnma phase, even for the compositions approaching the end composition (Na0.5Bi0.5TiO3), whereas structure of pure Na0.5Bi0.5TiO3 can be considered, assuming coexistence of rhombohedral and orthorhombic phases. This allows one to avoid appearance of a large difference of rhombohedral distortions between the unpoled and poled Na0.5Bi0.5TiO3, if the rhombohedral distortion is calculated as for single R3c phase. Features of dielectric permittivity, corresponding to the observed structural phase transition, are identified. It is discussed that the rhombohedral R3c phase is responsible for appearance of the frequency-dependent shoulder of dielectric permittivity temperature dependence, characteristic for unpoled Na0.5Bi0.5TiO3.

Structural and electrical properties of Se-hyperdoped Si via ion implantation and flash lamp annealing

NASA Astrophysics Data System (ADS)

Liu, Fang; Prucnal, S.; Yuan, Ye; Heller, R.; Berencén, Y.; Böttger, R.; Rebohle, L.; Skorupa, W.; Helm, M.; Zhou, S.

2018-06-01

We report on the hyperdoping of silicon with selenium obtained by ion implantation followed by flash lamp annealing. It is shown that the degree of crystalline lattice recovery of the implanted layers and the Se substitutional fraction depend on the pulse duration and energy density of the flash. While the annealing at low energy densities leads to an incomplete recrystallization, annealing at high energy densities results in a decrease of the substitutional fraction of impurities. The electrical properties of the implanted layers are well-correlated with the structural properties resulting from different annealing processing.

The structure and physical-mechanical properties of the heat-resistant Ni-Co-Cr-Al-Y intermetallic coating obtained using rebuilt plasma equipment

NASA Astrophysics Data System (ADS)

Tarasenko, Yu. P.; Tsareva, I. N.; Berdnik, O. B.; Fel, Ya. A.; Kuzmin, V. I.; Mikhalchenko, A. A.; Kartaev, E. V.

2014-12-01

Results of a study of the structure, physico-mechanical properties, and the resistance to heat of Ni-Co-Cr-Al-Y intermetallic coatings obtained by powder spraying on the standard UPU-3D plasma spray facility (plasmatron with self-establishing arc length) and on the rebuilt facility equipped with the enhanced-power PNK-50 plasmatron with sectionalized inter-electrode insert, are reported. Coatings of higher density ( ρ = 7.9 g/cm3) and higher microhardness (H μ = 770 kg-force/mm2) with lower porosity values ( P = 5.7 %, P c = 5.1 %, and P 0 = 0.6 %) and high resistance to heat ((M - M0)/M0 = 1.2) were obtained. The developed coating is intended for protection of the working surfaces of turbine engine blades in gas-turbine power plants.

Plaster-based magnetite composite materials in construction

NASA Astrophysics Data System (ADS)

Klimenko, V. G.; Kashin, G. A.; Prikaznova, T. A.

2018-03-01

Calculation and experimental data demonstrate the possibility of using iron-ore concentrate of Lebedinsky Mining and Processing Plant (Lebedinsky GOK) in the production of plaster concrete. Their physical-mechanical, thermal and radiation protective properties were studied. Structurization mechanisms in plaster magnetite systems depending on the type of plaster binder, textures and the structure of plaster crystals providing for the design of composite materials with predetermined properties are suggested. Composite materials to ensure protection against X-ray radiation are obtained.

Hierarchical structure and mechanical properties of remineralized dentin.

PubMed

Chen, Yi; Wang, Jianming; Sun, Jian; Mao, Caiyun; Wang, Wei; Pan, Haihua; Tang, Ruikang; Gu, Xinhua

2014-12-01

It is widely accepted that the mechanical properties of dentin are significantly determined by its hierarchical structure. The current correlation between the mechanical properties and the hierarchical structure was mainly established by studying altered forms of dentin, which limits the potential outcome of the research. In this study, dentins with three different hierarchical structures were obtained via two different remineralization procedures and at different remineralization stages: (1) a dentin structure with amorphous minerals incorporated into the collagen fibrils, (2) a dentin with crystallized nanominerals incorporated into the collagen fibrils, and (3) a dentin with an out-of-order mineral layer filling the collagen fibrils matrix. Nanoindentation tests were performed to investigate the mechanical behavior of the remineralized dentin slides. The results showed that the incorporation of the crystallized nanominerals into the acid-etched demineralized organic fibrils resulted in a remarkable improvement of the mechanical properties of the dentin. In contrast, for the other two structures, i.e. the amorphous minerals inside the collagen fibrils and the out-of-order mineral layer within the collagen fibrils matrix, the excellent mechanical properties of dentin could not be restored. Copyright © 2014 Elsevier Ltd. All rights reserved.

Mechanical exfoliation of two-dimensional materials

NASA Astrophysics Data System (ADS)

Gao, Enlai; Lin, Shao-Zhen; Qin, Zhao; Buehler, Markus J.; Feng, Xi-Qiao; Xu, Zhiping

2018-06-01

Two-dimensional materials such as graphene and transition metal dichalcogenides have been identified and drawn much attention over the last few years for their unique structural and electronic properties. However, their rise begins only after these materials are successfully isolated from their layered assemblies or adhesive substrates into individual monolayers. Mechanical exfoliation and transfer are the most successful techniques to obtain high-quality single- or few-layer nanocrystals from their native multi-layer structures or their substrate for growth, which involves interfacial peeling and intralayer tearing processes that are controlled by material properties, geometry and the kinetics of exfoliation. This procedure is rationalized in this work through theoretical analysis and atomistic simulations. We propose a criterion to assess the feasibility for the exfoliation of two-dimensional sheets from an adhesive substrate without fracturing itself, and explore the effects of material and interface properties, as well as the geometrical, kinetic factors on the peeling behaviors and the torn morphology. This multi-scale approach elucidates the microscopic mechanism of the mechanical processes, offering predictive models and tools for the design of experimental procedures to obtain single- or few-layer two-dimensional materials and structures.

Intact Imaging of Human Heart Structure Using X-ray Phase-Contrast Tomography.

PubMed

Kaneko, Yukihiro; Shinohara, Gen; Hoshino, Masato; Morishita, Hiroyuki; Morita, Kiyozo; Oshima, Yoshihiro; Takahashi, Masashi; Yagi, Naoto; Okita, Yutaka; Tsukube, Takuro

2017-02-01

Structural examination of human heart specimens at the microscopic level is a prerequisite for understanding congenital heart diseases. It is desirable not to destroy or alter the properties of such specimens because of their scarcity. However, many of the currently available imaging techniques either destroy the specimen through sectioning or alter the chemical and mechanical properties of the specimen through staining and contrast agent injection. As a result, subsequent studies may not be possible. X-ray phase-contrast tomography is an imaging modality for biological soft tissues that does not destroy or alter the properties of the specimen. The feasibility of X-ray phase-contrast tomography for the structural examination of heart specimens was tested using infantile and fetal heart specimens without congenital diseases. X-ray phase-contrast tomography was carried out at the SPring-8 synchrotron radiation facility using the Talbot grating interferometer at the bending magnet beamline BL20B2 to visualize the structure of five non-pretreated whole heart specimens obtained by autopsy. High-resolution, three-dimensional images were obtained for all specimens. The images clearly showed the myocardial structure, coronary vessels, and conduction bundle. X-ray phase-contrast tomography allows high-resolution, three-dimensional imaging of human heart specimens. Intact imaging using X-ray phase-contrast tomography can contribute to further structural investigation of heart specimens with congenital heart diseases.

Simulation of Impact Phenomena on the Composite Structures Containing Ceramic Plates and High Entropy Alloys

NASA Astrophysics Data System (ADS)

Geantă, V.; Cherecheș, T.; Lixandru, P.; Voiculescu, I.; Ștefănoiu, R.; Dragnea, D.; Zecheru, T.; Matache, L.

2017-06-01

Due to excellent mechanical properties, high entropy alloys from the system AlxCrFeCoNi can be used successfully to create composite structures containing both metallic and ceramic plates, which resists at dynamic load during high speeds impact (like projectiles, explosion). The paper presents four different composite structures made from a combination of metallic materials and ceramics plates: duralumin-ceramics, duralumin-ceramics-HEA, HEA-ceramics-HEA, HEA-ceramics-duralumin. Numerical simulation of impact behavior of the composite structures was performed by virtual methods, taking into account the mechanical properties of both materials. The best results were obtained using composite structures HEA-ceramics-HEA, HEA-ceramics-duralumin.

Order-disorder effects on the elastic properties of CuMPt6 (M=Cr and Co) compounds

NASA Astrophysics Data System (ADS)

Huang, Shuo; Li, Rui-Zi; Qi, San-Tao; Chen, Bao; Shen, Jiang

2014-04-01

The elastic properties of CuMPt6 (M=Cr and Co) in disordered face-centered cubic (fcc) structure and ordered Cu3Au-type structure are studied with lattice inversion embedded-atom method. The calculated lattice constant and Debye temperature agree quite well with the comparable experimental data. The obtained formation enthalpy demonstrates that the Cu3Au-type structure is energetically more favorable. Numerical estimates of the elastic constants, bulk/shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, and Debye temperature for both compounds are performed, and the results suggest that the disordered fcc structure is much softer than the ordered Cu3Au-type structure.

Atomic force microscopy of starch systems.

PubMed

Zhu, Fan

2017-09-22

Atomic force microscopy (AFM) generates information on topography, adhesion, and elasticity of sample surface by touching with a tip. Under suitable experimental settings, AFM can image biopolymers of few nanometers. Starch is a major food and industrial component. AFM has been used to probe the morphology, properties, modifications, and interactions of starches from diverse botanical origins at both micro- and nano-structural levels. The structural information obtained by AFM supports the blocklet structure of the granules, and provides qualitative and quantitative basis for some physicochemical properties of diverse starch systems. It becomes evident that AFM can complement other microscopic techniques to provide novel structural insights for starch systems.

Coating multilayer material with improved tribological properties obtained by magnetron sputtering

NASA Astrophysics Data System (ADS)

Mateescu, A. O.; Mateescu, G.; Balasoiu, M.; Pompilian, G. O.; Lungu, M.

2017-02-01

This work is based on the Patent no. RO 128094 B1, granted by the Romanian State Office for Inventions and Trademarks. The goal of the work is to obtain for investigations tribological coatings with multilayer structure with improved tribological properties, deposited by magnetron sputtering process from three materials (sputtering targets). Starting from compound chemical materials (TiC, TiB2 and WC), as sputtering targets, by deposition in argon atmosphere on polished stainless steel, we have obtained, based on the claims of the above patent, thin films of multilayer design with promising results regarding their hardness, elastic modulus, adherence, coefficient of friction and wear resistance. The sputtering process took place in a special sequence in order to ensure better tribological properties to the coating, comparing to those of the individual component materials. The tribological properties, such as the coefficient of friction, are evaluated using the tribometer test.

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

NASA Astrophysics Data System (ADS)

Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

2018-06-01

First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.

Phonon and magnetic structure in δ-plutonium from density-functional theory

DOE PAGES

Söderlind, Per; Zhou, F.; Landa, A.; ...

2015-10-30

We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure andmore » (ii) the disordered-local-moment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.« less

Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.

PubMed

Matta, Chérif F; Arabi, Alya A

2011-06-01

The use of electron density-based molecular descriptors in drug research, particularly in quantitative structure--activity relationships/quantitative structure--property relationships studies, is reviewed. The exposition starts by a discussion of molecular similarity and transferability in terms of the underlying electron density, which leads to a qualitative introduction to the quantum theory of atoms in molecules (QTAIM). The starting point of QTAIM is the topological analysis of the molecular electron-density distributions to extract atomic and bond properties that characterize every atom and bond in the molecule. These atomic and bond properties have considerable potential as bases for the construction of robust quantitative structure--activity/property relationships models as shown by selected examples in this review. QTAIM is applicable to the electron density calculated from quantum-chemical calculations and/or that obtained from ultra-high resolution x-ray diffraction experiments followed by nonspherical refinement. Atomic and bond properties are introduced followed by examples of application of each of these two families of descriptors. The review ends with a study whereby the molecular electrostatic potential, uniquely determined by the density, is used in conjunction with atomic properties to elucidate the reasons for the biological similarity of bioisosteres.

Experimental investigation of fiberglass sandwich composite bending behaviour after severe aging condition

NASA Astrophysics Data System (ADS)

Gambaro, Carla; Lertora, Enrico; Mandolfino, Chiara

2016-10-01

Fiber Reinforced Polymer (FRP) sandwich panels are increasing their application as structural and non-structural components in all kinds of construction. By varying the material and thickness of core and face sheets, it is possible to obtain sandwich structures with different properties and performance. In particular, their advantages as lightweight and high mechanical properties make them extremely suitable for the transport industry. One of the most critical aspects regarding composite materials for engineering application is their performance after hygrothermal aging. The panels used in this study are composed of low density core, made by thermosetting resin foam with microspheres and glass fibers rolled until obtaining the required thickness, and two face sheets of the same material but realized in high density. In this study, the authors focused on the bending behaviour of this kind of sandwich panel, as received and after severe aging cycles.

Evolution of microstructure and mechanical properties of steel in the course of pressing-drawing

NASA Astrophysics Data System (ADS)

Lezhnev, S. N.; Volokitina, I. E.; Volokitin, A. V.

2017-11-01

The combined continuous pressing-drawing process is proposed after a comprehensive analysis of available plastic structure-forming techniques taking into account the promising trends in their development. This combination of severe plastic deformation in equal-channel step die and drawing allows one to obtain a wire of desired size and shape in the cross section with an ultrafine-grained structure after a few deformation cycles. It also enables initial workpieces of any length to be processed and, therefore, allows one to obtain finished products up to several tens of meters in length. The aim of this study is to investigate the effect of new combined pressing-drawing technique of plastic deformation on the structure and mechanical properties of the steel. These studies have shown that the proposed deformation technique has a significant advantage of the techniques currently used to manufacture a steel wire.

Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3 : A hybrid functional and self-consistent GW+vertex-corrections study

NASA Astrophysics Data System (ADS)

Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.

2010-02-01

BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+ . Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3 . The results obtained using GW (Green’s function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.

Reversible “triple-Q” elastic field structures in a chiral magnet

PubMed Central

Hu, Yangfan; Wang, Biao

2016-01-01

The analytical solution of the periodic elastic fields in chiral magnets caused by presence of periodically distributed eigenstrains is obtained. For the skyrmion phase, both the periodic displacement field and the stress field are composed of three “triple-Q” structures with different wave numbers. The periodic displacement field, obtained by combining the three “triple-Q” displacement structures, is found to have the same lattice vectors with the magnetic skyrmion lattice. We find that for increasing external magnetic field, one type of “triple-Q” displacement structure and stress structure undergo a “configurational reversal”, where the initial and the final field configuration share similar pattern but with opposite direction of all the field vectors. The solution obtained is of fundamental significance for understanding the emergent mechanical properties of skyrmions in chiral magnets. PMID:27457629

Theoretical studies on the electronic structure and spectroscopic properties of transition metals bis(dipyrrinate)s

NASA Astrophysics Data System (ADS)

Ksenofontov, Alexander A.; Guseva, Galina B.; Antina, Elena V.

2016-10-01

Density functional theory (DFT) and Time-dependent density functional theory (TD- DFT) computations have been used to reveal structural, molecular, electronic and spectral-luminescent parameters and features of several homoleptic transition metals bis(dipyrrine) complexes. The influence of complexing agent and ligand nature on the regularities in geometric, spectral-luminescent properties, kinetic and thermal stability changes in the [M2L2] complexes series were studied. Special attention is paid to the influence of the solvating media (PCM/TD-B3LYP/Def2-SVP) on changing spectral-luminescent properties of d-metals bis(dipyrrinate)s. The interpretation of the dependence between spectral-luminescent properties of the complexes and HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) energy gap's width was given. It was shown that the regularities in changing the helicates' quantum yield depending on the nature of complexing agent, ligand and solvent properties, obtained from quantum-chemical calculations, are in the agreement with our previously obtained experimental data. Thus, structural and spectral-luminescent characteristics of new [M2L2] luminophors can be evaluated with high reliability, and good forecast prospects for their use as fluorescent dyes for optical devices can be made in terms of the results of theoretical studies (B3LYP/Def2-SVP and TD-B3LYP/Def2-SVP).

Ultraviolet Laser Lithography of Titania Photonic Crystals for Terahertz-Wave Modulation.

PubMed

Kirihara, Soshu; Nonaka, Koki; Kisanuki, Shoichiro; Nozaki, Hirotoshi; Sakaguchi, Keito

2018-05-18

Three-dimensional (3D) microphotonic crystals with a diamond structure composed of titania microlattices were fabricated using ultraviolet laser lithography, and the bandgap properties in the terahertz (THz) electromagnetic-wave frequency region were investigated. An acrylic resin paste with titania fine particle dispersions was used as the raw material for additive manufacturing. By scanning a spread paste surface with an ultraviolet laser beam, two-dimensional solid patterns were dewaxed and sintered. Subsequently, 3D structures with a relative density of 97% were created via layer lamination and joining. A titania diamond lattice with a lattice constant density of 240 µm was obtained. The properties of the electromagnetic wave were measured using a THz time-domain spectrometer. In the transmission spectra for the Γ-X direction, a forbidden band was observed from 0.26 THz to 0.44 THz. The frequency range of the bandgap agreed well with calculated results obtained using the plane⁻wave expansion method. Additionally, results of a simulation via transmission-line modeling indicated that a localized mode can be obtained by introducing a plane defect between twinned diamond lattice structures.

Bamboo–Polylactic Acid (PLA) Composite Material for Structural Applications

PubMed Central

Pozo Morales, Angel; Güemes, Alfredo; Fernandez-Lopez, Antonio; Carcelen Valero, Veronica; De La Rosa Llano, Sonia

2017-01-01

Developing an eco-friendly industry based on green materials, sustainable technologies, and optimum processes with low environmental impact is a general societal goal, but this remains a considerable challenge to achieve. Despite the large number of research on green structural composites, limited investigation into the most appropriate manufacturing methodology to develop a structural material at industrial level has taken place. Laboratory panels have been manufactured with different natural fibers but the methodologies and values obtained could not be extrapolated at industrial level. Bamboo industry panels have increased in the secondary structural sector such as building application, flooring and sport device, because it is one of the cheapest raw materials. At industrial level, the panels are manufactured with only the inner and intermediate region of the bamboo culm. However, it has been found that the mechanical properties of the external shells of bamboo culm are much better than the average cross-sectional properties. Thin strips of bamboo (1.5 mm thick and 1500 mm long) were machined and arranged with the desired lay-up and shape to obtain laminates with specific properties better than those of conventional E-Glass/Epoxy laminates in terms of both strength and stiffness. The strips of bamboo were bonded together by a natural thermoplastic polylactic acid (PLA) matrix to meet biodegradability requirements. The innovative mechanical extraction process developed in this study can extract natural strip reinforcements with high performance, low cost, and high rate, with no negative environmental impact, as no chemical treatments are used. The process can be performed at the industrial level. Furthermore, in order to validate the structural applications of the composite, the mechanical properties were analyzed under ageing conditions. This material could satisfy the requirements for adequate mechanical properties and life cycle costs at industrial sectors such as energy or automotive. PMID:29120398

Bamboo-Polylactic Acid (PLA) Composite Material for Structural Applications.

PubMed

Pozo Morales, Angel; Güemes, Alfredo; Fernandez-Lopez, Antonio; Carcelen Valero, Veronica; De La Rosa Llano, Sonia

2017-11-09

Developing an eco-friendly industry based on green materials, sustainable technologies, and optimum processes with low environmental impact is a general societal goal, but this remains a considerable challenge to achieve. Despite the large number of research on green structural composites, limited investigation into the most appropriate manufacturing methodology to develop a structural material at industrial level has taken place. Laboratory panels have been manufactured with different natural fibers but the methodologies and values obtained could not be extrapolated at industrial level. Bamboo industry panels have increased in the secondary structural sector such as building application, flooring and sport device, because it is one of the cheapest raw materials. At industrial level, the panels are manufactured with only the inner and intermediate region of the bamboo culm. However, it has been found that the mechanical properties of the external shells of bamboo culm are much better than the average cross-sectional properties. Thin strips of bamboo (1.5 mm thick and 1500 mm long) were machined and arranged with the desired lay-up and shape to obtain laminates with specific properties better than those of conventional E-Glass/Epoxy laminates in terms of both strength and stiffness. The strips of bamboo were bonded together by a natural thermoplastic polylactic acid (PLA) matrix to meet biodegradability requirements. The innovative mechanical extraction process developed in this study can extract natural strip reinforcements with high performance, low cost, and high rate, with no negative environmental impact, as no chemical treatments are used. The process can be performed at the industrial level. Furthermore, in order to validate the structural applications of the composite, the mechanical properties were analyzed under ageing conditions. This material could satisfy the requirements for adequate mechanical properties and life cycle costs at industrial sectors such as energy or automotive.

Decoupling the refractive index from the electrical properties of transparent conducting oxides via periodic superlattices.

PubMed

Caffrey, David; Norton, Emma; Coileáin, Cormac Ó; Smith, Christopher M; Bulfin, Brendan; Farrell, Leo; Shvets, Igor V; Fleischer, Karsten

2016-09-13

We demonstrate an alternative approach to tuning the refractive index of materials. Current methodologies for tuning the refractive index of a material often result in undesirable changes to the structural or optoelectronic properties. By artificially layering a transparent conducting oxide with a lower refractive index material the overall film retains a desirable conductivity and mobility while acting optically as an effective medium with a modified refractive index. Calculations indicate that, with our refractive index change of 0.2, a significant reduction of reflective losses could be obtained by the utilisation of these structures in optoelectronic devices. Beyond this, periodic superlattice structures present a solution to decouple physical properties where the underlying electronic interaction is governed by different length scales.

Probabilistic design of fibre concrete structures

NASA Astrophysics Data System (ADS)

Pukl, R.; Novák, D.; Sajdlová, T.; Lehký, D.; Červenka, J.; Červenka, V.

2017-09-01

Advanced computer simulation is recently well-established methodology for evaluation of resistance of concrete engineering structures. The nonlinear finite element analysis enables to realistically predict structural damage, peak load, failure, post-peak response, development of cracks in concrete, yielding of reinforcement, concrete crushing or shear failure. The nonlinear material models can cover various types of concrete and reinforced concrete: ordinary concrete, plain or reinforced, without or with prestressing, fibre concrete, (ultra) high performance concrete, lightweight concrete, etc. Advanced material models taking into account fibre concrete properties such as shape of tensile softening branch, high toughness and ductility are described in the paper. Since the variability of the fibre concrete material properties is rather high, the probabilistic analysis seems to be the most appropriate format for structural design and evaluation of structural performance, reliability and safety. The presented combination of the nonlinear analysis with advanced probabilistic methods allows evaluation of structural safety characterized by failure probability or by reliability index respectively. Authors offer a methodology and computer tools for realistic safety assessment of concrete structures; the utilized approach is based on randomization of the nonlinear finite element analysis of the structural model. Uncertainty of the material properties or their randomness obtained from material tests are accounted in the random distribution. Furthermore, degradation of the reinforced concrete materials such as carbonation of concrete, corrosion of reinforcement, etc. can be accounted in order to analyze life-cycle structural performance and to enable prediction of the structural reliability and safety in time development. The results can serve as a rational basis for design of fibre concrete engineering structures based on advanced nonlinear computer analysis. The presented methodology is illustrated on results from two probabilistic studies with different types of concrete structures related to practical applications and made from various materials (with the parameters obtained from real material tests).

Syntheses, crystal structures and properties of novel copper(II) complexes obtained by reactions of copper(II) sulfate pentahydrate with tripodal ligands.

PubMed

Zhao, Wei; Fan, Jian; Song, You; Kawaguchi, Hiroyuki; Okamura, Taka-aki; Sun, Wei-Yin; Ueyama, Norikazu

2005-04-21

Three novel metal-organic frameworks (MOFs), [Cu(1)SO4].H2O (4), [Cu2(2)2(SO4)2].4H2O (5) and [Cu(3)(H2O)]SO4.5.5H2O (6), were obtained by hydrothermal reactions of CuSO4.5H2O with the corresponding ligands, which have different flexibility. The structures of the synthesized complexes were determined by single-crystal X-ray diffraction analyses. Complex 4 has a 2D network structure with two types of metallacycles. Complex 5 also has a 2D network structure in which each independent 2D sheet contains two sub-layers bridged by oxygen atoms of the sulfate anions. Complex 6 has a 2D puckered structure in which the sulfate anions serve as counter anions, which are different from those in complexes 4 (terminators) and 5 (bridges). The different structures of complexes 4, 5 and 6 indicate that the nature of organic ligands affected the structures of the assemblies greatly. The magnetic behavior of complex 5 and anion-exchange properties of complex 6 were investigated.

Micromechanics of Amorphous Metal/Polymer Hybrid Structures with 3D Cellular Architectures: Size Effects, Buckling Behavior, and Energy Absorption Capability.

PubMed

Mieszala, Maxime; Hasegawa, Madoka; Guillonneau, Gaylord; Bauer, Jens; Raghavan, Rejin; Frantz, Cédric; Kraft, Oliver; Mischler, Stefano; Michler, Johann; Philippe, Laetitia

2017-02-01

By designing advantageous cellular geometries and combining the material size effects at the nanometer scale, lightweight hybrid microarchitectured materials with tailored structural properties are achieved. Prior studies reported the mechanical properties of high strength cellular ceramic composites, obtained by atomic layer deposition. However, few studies have examined the properties of similar structures with metal coatings. To determine the mechanical performance of polymer cellular structures reinforced with a metal coating, 3D laser lithography and electroless deposition of an amorphous layer of nickel-boron (NiB) is used for the first time to produce metal/polymer hybrid structures. In this work, the mechanical response of microarchitectured structures is investigated with an emphasis on the effects of the architecture and the amorphous NiB thickness on their deformation mechanisms and energy absorption capability. Microcompression experiments show an enhancement of the mechanical properties with the NiB thickness, suggesting that the deformation mechanism and the buckling behavior are controlled by the brittle-to-ductile transition in the NiB layer. In addition, the energy absorption properties demonstrate the possibility of tuning the energy absorption efficiency with adequate designs. These findings suggest that microarchitectured metal/polymer hybrid structures are effective in producing materials with unique property combinations. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Preparation and Properties of Nanocellulose from Organosolv Straw Pulp

NASA Astrophysics Data System (ADS)

Barbash, V. A.; Yaschenko, O. V.; Shniruk, O. M.

2017-03-01

The object of this work is to present a study of nanocellulose preparation from organosolv straw pulp (OSP) and its properties. OSP was obtained through thermal treatment in the system of isobutyl alcohol-H2O-KOH-hydrazine followed by processing in the mixture of acetic acid and hydrogen peroxide for bleaching and removal of residual non-cellulosic components. We have obtained nanocellulose from OSP through acid hydrolysis with lower consumption of sulfuric acid and followed by ultrasound treatment. The structural change and crystallinity degree of OSP and nanocellulose were studied by means of SEM and XRD techniques. It has been established that nanocellulose has a density up to 1.3 g/cm3, transparency up to 70%, crystallinity degree 72.5%. The TEM and AFM methods shown that nanocellulose have diameter of particles in the range from 10 to 40 nm. Thermogravimetric analysis confirmed that nanocellulose films have more dense structure and smaller mass loss in the temperature range 220-260 °C compared with OSP. The obtained nanocellulose films had high Young's modulus up to 11.45 GPa and tensile strength up to 42.3 MPa. The properties of obtained nanocellulose from OSP exhibit great potential in its application for the preparation of new nanocomposite materials.

ORGANIZATIONAL STRUCTURE AND INTERORGANIZATIONAL DYNAMICS.

ERIC Educational Resources Information Center

AIKEN, MICHAEL; HAGE, JERALD

IN A STUDY OF ORGANIZATIONAL INTERDEPENDENCE, INTERVIEW RESPONSE DATA WERE OBTAINED IN A LARGE MIDWEST CITY FROM 520 STAFF MEMBERS OF TEN PRIVATE AND SIX PUBLIC SOCIAL WELFARE AND HEALTH ORGANIZATIONS PROVIDING SPECIAL SERVICES FOR THE MENTALLY RETARDED. INFORMATION OBTAINED FROM RESPONDENTS WAS POOLED TO REFLECT PROPERTIES OF THE 16…

Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations

DOE PAGES

Pan, Jianjun; Cheng, Xiaolin; Sharp, Melissa; ...

2014-10-29

We report that the detailed structural and mechanical properties of a tetraoleoyl cardiolipin (TOCL) bilayer were determined using neutron spin echo (NSE) spectroscopy, small angle neutron and X-ray scattering (SANS and SAXS, respectively), and molecular dynamics (MD) simulations. We used MD simulations to develop a scattering density profile (SDP) model, which was then utilized to jointly refine SANS and SAXS data. In addition to commonly reported lipid bilayer structural parameters, component distributions were obtained, including the volume probability, electron density and neutron scattering length density.

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

Ravikumar, Patta; Kisan, Bhagaban; Perumal, A., E-mail: perumal@iitg.ernet.in

We report systematic investigations of structural, vibrational, resonance and magnetic properties of nanoscale NiO powders prepared by ball milling process under different milling speeds for 30 hours of milling. Structural properties revealed that both pure NiO and as-milled NiO powders exhibit face centered cubic structure, but average crystallite size decreases to around 11 nm along with significant increase in strain with increasing milling speed. Vibrational properties show the enhancement in the intensity of one-phonon longitudinal optical (LO) band and disappearance of two-magnon band due to size reduction. In addition, two-phonon LO band exhibits red shift due to size-induced phonon confinementmore » effect and surface relaxation. Pure NiO powder exhibit antiferromagnetic nature, which transforms into induced ferromagnetic after size reduction. The average magnetization at room temperature increases with decreasing the crystallite size and a maximum moment of 0.016 μ{sub B}/f.u. at 12 kOe applied field and coercivity of 170 Oe were obtained for 30 hours milled NiO powders at 600 rotation per minute milling speed. The change in the magnetic properties is also supported by the vibrational properties. Thermomagnetization measurements at high temperature reveal a well-defined magnetic phase transition at high temperature (T{sub C}) around 780 K due to induced ferromagnetic phase. Electron paramagnetic resonance (EPR) studies reveal a good agreement between the EPR results and magnetic properties. The observed results are described on the basis of crystallite size variation, defect density, large strain, oxidation/reduction of Ni and interaction between uncompensated surfaces and particle core with lattice expansion. The obtained results suggest that nanoscale NiO powders with high T{sub C} and moderate magnetic moment at room temperature with cubic structure would be useful to expedite for spintronic devices.« less

Chlorinated rubbers with advanced properties for tire industry

NASA Astrophysics Data System (ADS)

Mikhaylov, I. A.; Sukhareva, K. V.; Andriasyan, Yu. O.; Popov, A. A.

2017-12-01

The paper investigates the production and processing of halide-modified chlorinated rubbers, such as isobutylene isoprene rubber and ethylene-propylene-diene-monomer rubber (IIR and EPDM), which are perspective in terms of application in rubber industry. Prospects for their production and application are determined by the specific properties of these rubbers (low gas permeability of IIR, high heat and ozone resistance of EPDM). These properties are governed by the structure of both initial IIR and EPDM and chlorinated rubbers (ChIIR and ChEPDM). A new alternative technology of obtaining chlorinated elastomers based on solid-phase mechanochemical halide modification is proposed. Novel chlorinated polyolefin rubbers obtained by the developed technology show good technological properties under industrial production conditions due to enhanced covulcanization.

Processing Characteristics and Properties of the Cellular Products Made by Using Special Foaming Agents

NASA Astrophysics Data System (ADS)

Garbacz, Tomasz; Dulebova, Ludmila

2012-12-01

The paper describes the manufacturing process of extruded products by the cellular extrusion method, and presents specifications of the blowing agents used in the extrusion process as well as process conditions. The process of cellular extrusion of thermoplastic materials is aimed at obtaining cellular shapes and coats with reduced density, presenting no hollows on the surface of extruder product and displaying minimal contraction under concurrent maintenance of properties similar to properties of products extruded by means of the conventional method. In order to obtain cellular structure, the properties of extruded product are modified by applying suitable plastic or inserting auxiliary agents.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

Development and study of a heat pipe with dielectric properties

NASA Astrophysics Data System (ADS)

Semena, M. G.; Gershuni, A. N.; Chepurnoi, A. B.

Requirements for the structural elements of heat pipes with dielectric properties are examined. To obtain information necessary for the thermal analysis of heat pipes, a study is made of the capillary-transport characteristics of a dielectric capillary structure consisting of quartz fibers; the capillary pressure and the liquid penetration coefficient are determined. The results of the study are used to develop dielectric heat pipes for the cooling of a vacuum electronic instrument. Experimentally determined characteristics of the heat pipes are presented.

Lanthanide complexes with aromatic o-phosphorylated ligands: synthesis, structure elucidation and photophysical properties.

PubMed

Shuvaev, Sergey; Utochnikova, Valentina; Marciniak, Łukasz; Freidzon, Alexandra; Sinev, Ilya; Van Deun, Rik; Freire, Ricardo O; Zubavichus, Yan; Grünert, Wolfgang; Kuzmina, Natalia

2014-02-28

Lanthanide complexes LnL3 (Ln = Sm, Eu, Tb, Dy, Tm, Yb, Lu) with aromatic o-phosphorylated ligands (HL(1) and HL(2)) have been synthesized and identified. Their molecular structure was proposed on the basis of a new complex approach, including DFT calculations, Sparkle/PM3 modelling, EXAFS spectroscopy and luminescent probing. The photophysical properties of all of the complexes were investigated in detail to obtain a deeper insight into the energy transfer processes.

Brownian dynamics simulation of protein diffusion in crowded environments

NASA Astrophysics Data System (ADS)

Mereghetti, Paolo; Wade, Rebecca C.

2013-02-01

High macromolecular concentrations are a distinguishing feature of living organisms. Understanding how the high concentration of solutes affects the dynamic properties of biological macromolecules is fundamental for the comprehension of biological processes in living systems. We first describe the development of a Brownian dynamics simulation methodology to investigate the dynamic and structural properties of protein solutions using atomic-detail protein structures. We then discuss insights obtained from applying this approach to simulation of solutions of a range of types of proteins.

Electrocrystallization and Properties of Supersaturated Solid Solutions of Copper

NASA Astrophysics Data System (ADS)

Povetkin, V. V.; Ivanova, T. E.; Ismagilova, A. V.

2018-03-01

The role of the alloying element in the formation of the structure and properties of electrolytic copper alloys has been determined. The X-ray diffraction analysis (XRD) and scanning electron microscopy (SEM) have shown that electrochemical alloying of copper with low-melting metals leads to the formation of supersaturated solid solutions (SSS) on the cathode, crushing of the crystal structure, smoothing of the surface relief, hardening of the deposits obtained, increasing their solderability and corrosive resistance to acidic media.

Zinc oxide hierarchical nanostructures for photocatalysis

NASA Astrophysics Data System (ADS)

Yukhnovets, O.; Semenova, A. A.; Levkevich, E. A.; Maximov, A. I.; Moshnikov, V. A.

2018-03-01

In this work, we perform the study of zinc oxide hierarchical structures synthesized by the low-temperature hydrothermal method. The paper considers morphological properties of obtained structures. Photocatalytic activity of samples was analysed by methyl orange degradation under UV irradiation. The sufficient decrease in methyl orange has been demonstrated.

First-principles investigations on structural, elastic and mechanical properties of BNxAs1‑x ternary alloys

NASA Astrophysics Data System (ADS)

Zhang, Junqin; Ma, Huihui; Zhao, Bin; Wei, Qun; Yang, Yintang

2018-05-01

A systematic investigation of the structural optimization, elastic and mechanical properties of the BNxAs1‑x ternary alloys are reported in the present work using the density-functional theory with the generalized gradient approximation (GGA) of the exchange-correlation functional. Some of the constants which are used to analyze the properties including elastic constants and modulus, and some parameters describing the elastic anisotropy and Debye temperature are also calculated. Our calculations were performed to evaluate the equilibrium lattice constant and band structure compared with the available theoretical works. On the one hand, our results might be expected to provide a theoretical basis for future study of BNxAs1‑x alloys towards elastic or mechanical properties. On the other hand, we draw a conclusion that BNxAs1‑x alloys show direct bandgap when x equals 0.25, 0.5 or 0.75. We obtained the elastic modulus, Poisson’s ratio and universal anisotropic index which are used to demonstrate the elastic anisotropy of these alloys which is proved according to our calculations. Also, we calculated the Debye temperature to illustrate covalent interactions and obtained the lower limit of the thermal conductivity for further research.

Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 1. Isolated clay nanoplate.

PubMed

Mazo, Mikhail A; Manevitch, Leonid I; Gusarova, Elena B; Shamaev, Mikhail Yu; Berlin, Alexander A; Balabaev, Nikolay K; Rutledge, Gregory C

2008-03-13

The structure and mechanical properties of clay nanoparticles is a subject of growing interest because of their numerous applications in engineering. We present the results of molecular dynamics simulation for a single nanoplate of pyrophyllite - a 2:1 clay mineral consisting of two tetrahedral sheets of SiO4 and an intervening octahedral AlO6 sheet. Simulations were performed in the temperature interval from 5 to 750 K using the ionic-type potentials of Cygan et al. On this basis the temperature dependences of structural parameters, characterizing both tetrahedral and octahedral sheets as well as single lamella, have been studied. Two slightly different structures were observed in this wide temperature interval. The mechanical properties of the nanoplate were calculated from stress-strain diagrams, which have been obtained at relatively slow rates of deformation (for molecular simulations). Using different types of loading, we calculated the full elasticity tensor and estimated the influence of temperature on its components. We estimated also the bending and torsion stiffnesses of the nanoplate as specific characteristics of this type of particle. Because the nanoplate is atomically thin, a reasonable determination of the thickness is a nontrivial problem, both in the modeling of mechanical properties and in physical interpretation of the obtained data. We propose a procedure for its calculation.

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

NASA Astrophysics Data System (ADS)

Baaziz, H.; Guendouz, Dj.; Charifi, Z.; Akbudak, S.; Uğur, G.; Uğur, Ş.; Boudiaf, K.

2017-12-01

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 μB. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C𝜗 and CP, the entropy 𝒮 and the Grüneisen parameter γ have been foreseen at expanded pressure and temperature ranges.

Analytical, numerical, and experimental investigations on effective mechanical properties and performances of carbon nanotubes and nanotube based nanocomposites with novel three dimensional nanostructures

NASA Astrophysics Data System (ADS)

Askari, Davood

The theoretical objectives and accomplishment of this work are the analytical and numerical investigation of material properties and mechanical behavior of carbon nanotubes (CNTs) and nanotube nanocomposites when they are subjected to various loading conditions. First, the finite element method is employed to investigate numerically the effective Young's modulus and Poisson's ratio of a single-walled CNT. Next, the effects of chirality on the effective Young's modulus and Poisson's ratio are investigated and then variations of their effective coefficient of thermal expansions and effective thermal conductivities are studied for CNTs with different structural configurations. To study the influence of small vacancy defects on mechanical properties of CNTs, finite element analyses are performed and the behavior of CNTs with various structural configurations having different types of vacancy defects is studied. It is frequently reported that nano-materials are excellent candidates as reinforcements in nanocomposites to change or enhance material properties of polymers and their nanocomposites. Second, the inclusion of nano-materials can considerably improve electrical, thermal, and mechanical properties of the bonding agent, i.e., resin. Note that, materials atomic and molecular level do not usually show isotropic behaviour, rather they have orthotropic properties. Therefore, two-phase and three-phase cylindrically orthotropic composite models consisting of different constituents with orthotropic properties are developed and introduced in this work to analytically predict the effective mechanical properties and mechanical behavior of such structures when they are subjected to various external loading conditions. To verify the analytically obtained exact solutions, finite element analyses of identical cylindrical structures are also performed and then results are compared with those obtained analytically, and excellent agreement is achieved. The third part of this dissertation investigates the growth of vertically aligned, long, and high density arrays of CNTs and novel 3-D carbon nanotube nano-forests. A Chemical vapor deposition technique is used to grow radially aligned CNTs on various types of fibrous materials such as silicon carbide, carbon, Kevlar, and glass fibers and clothes that can be used for the fabrication of multifunctional high performing laminated nanocomposite structures. Using the CNTs nano-forest clothes, nanocomposite samples are prepared and tested giving promising results for the improvement of mechanical properties and performance of composites structures.

Structure-to-property relationships in addition cured polymers. II - Resin Tg and composite initial mechanical properties of norbornenyl cured polyimide resins

NASA Technical Reports Server (NTRS)

Alston, William B.

1986-01-01

PRM (polymerization of monomeric reactants) methodology was used to prepare thirty different polyimide oligomeric resins. Monomeric composition as well as chain length between sites of crosslinks were varied to examine their effects on glass transition temperature (Tg) of the cured/postcured resins. An almost linear correlation of Tg versus molecular distance between the crosslinks was observed. An attempt was made to correlate Tg with initial mechanical properties (flexural strength and interlaminar shear strength) of unidirectional graphite fiber composites prepared with these resins. However, the scatter in mechanical strength data prevented obtaining as clear a correlation as was observed for the structural modification/crosslink distance versus Tg. Instead, only a range of composite mechanical properties was obtained at the test temperatures studied (room temperature, 288 and 316 C). Perhaps more importantly, what did become apparent during the attempted correlation study was: (1) that PMR methodology could be used to prepare composites from resins that contain a wide variety of monomer modifications, and (2) that these composites almost invariably provided satisfactory initial mechanical properties as long as the resins selected were melt processable.

The formation and optical properties of planar waveguide in laser crystal Nd:YGG by carbon ion implantation

NASA Astrophysics Data System (ADS)

Zhao, Jin-Hua; Qin, Xi-Feng; Wang, Feng-Xiang; Jiao, Yang; Guan, Jing; Fu, Gang

2017-10-01

As one kind of prominent laser crystal, Nd:Y3Ga5O12 (Nd:YGG) crystal has outstanding performance on laser excitation at multi-wavelength which have shown promising applications in optical communication field. In addition, Nd:YGG crystal has potential applications in medical field due to its ability of emit the laser at 1110 nm. Optical waveguide structure with high quality could improve the efficiency of laser emission. In this work, we fabricated the optical planar waveguide on Nd:YGG crystal by medium mass ion implantation which was convinced an effective method to realize a waveguide structure with superior optical properties. The sample is implanted by C ions at energy of 5.0 MeV with the fluence of 1 × 1015 ions/cm2. We researched the optical propagation properties in the Nd:YGG waveguide by end-face coupling and prism coupling method. The Nd ions fluorescent properties are obtained by a confocal micro-luminescence measurement. The fluorescent properties of Nd ions obtained good reservation after C ion implantation. Our work has reference value for the application of Nd:YGG crystal in the field of optical communication.

Structure-to-property Relationships in Addition Cured Polymers 2: Resin Tg Composite Initial Mechanical Properties of Norbornenyl Cured Polyimide Resins

NASA Technical Reports Server (NTRS)

Alston, W. B.

1986-01-01

PRM (polymerization of monomeric reactants) methodology was used to prepare thirty different polyimide oligomeric resins. Monomeric composition as well as chain length between sites of crosslinks were varied to examine their effects on glass transition temperature (Tg) of the cured/postcured resins. An almost linear correlation of Tg versus molecular distance between the crosslinks was observed. An attempt was made to correlate Tg with initial mechanical properties (flexural strength and interlaminar shear strength) of unidirectional graphite fiber composites prepared with these resins. However, the scatter in mechanical strength data prevented obtaining as clear a correlation as was observed for the structural modification/crosslink distance versus Tg. Instead, only a range of composite mechanical properties was obtained at the test temperatures studied (room temperature, 288 and 316 C). Perhaps more importantly, what did become apparent during the attempted correlation study was: (1) that PMR methodology could be used to prepare composites from resins that contain a wide variety of monomer modifications, and (2) that these composites almost invariably provided satisfactory initial mechanical properties as long as the resins selected were melt processable.

Influence of Nb addition on vacancy defects and magnetic properties of the nanocrystalline Nd-Fe-B permanent magnets

NASA Astrophysics Data System (ADS)

Szwaja, Małgorzata; Gębara, Piotr; Filipecki, Jacek; Pawlik, Katarzyna; Przybył, Anna; Pawlik, Piotr; Wysłocki, Jerzy J.; Filipecka, Katarzyna

2015-05-01

In present work, influence of Nb addition on vacancy defects and magnetic properties of nanocrystalline Nd-Fe-B permanent magnets, was investigated. Samples with composition (Nd,Fe,B)100-xNbx (where x=6,7,8) were studied in as-cast state and after annealing. Samples were prepared by arc-melting with high purity of constituent elements under Ar atmosphere. Ribbons were obtained by melt-spinning technique under low pressure of Ar. Ribbon samples in as-cast state had amorphous structure and soft magnetic properties. Positron annihilation lifetime spectroscopy PALS has been applied to detection of positron - trapping voids (vacancy defects). With increase of Nb in alloy increasing of vacancy defects concentration was observed. Heat treatment of the samples was carried out at various temperatures (from 923 K to 1023 K) for 5 min, in order to obtain nanocrystalline structure. The aim of present work was to determine the influence of Nb addition and annealing conditions on the vacancy defects and magnetic properties of the Nd-Fe-B- type alloys in as-cast state and after heat treatment.

Phase Transitions of Thermoelectric TAGS-85.

PubMed

Kumar, Anil; Vermeulen, Paul A; Kooi, Bart J; Rao, Jiancun; van Eijck, Lambert; Schwarzmüller, Stefan; Oeckler, Oliver; Blake, Graeme R

2017-12-18

The alloys (GeTe) x (AgSbTe 2 ) 100-x , commonly known as TAGS-x, are among the best performing p-type thermoelectric materials for the composition range 80 ≤ x ≤ 90 and in the temperature range 200-500 °C. They adopt a rhombohedrally distorted rocksalt structure at room temperature and are reported to undergo a reversible phase transition to a cubic structure at ∼250 °C. However, we show that, for the optimal x = 85 composition (TAGS-85), both the structural and thermoelectric properties are highly sensitive to the initial synthesis method employed. Single-phase rhombohedral samples exhibit the best thermoelectric properties but can only be obtained after an annealing step at 600 °C during initial cooling from the melt. Under faster cooling conditions, the samples obtained are inhomogeneous, containing multiple rhombohedral phases with a range of lattice parameters and exhibiting inferior thermoelectric properties. We also find that when the room-temperature rhombohedral phase is heated, an intermediate trigonal structure containing ordered cation vacancy layers is formed at ∼200 °C, driven by the spontaneous precipitation of argyrodite-type Ag 8 GeTe 6 which alters the stoichiometry of the TAGS-85 matrix. The rhombohedral and trigonal phases of TAGS-85 coexist up to 380 °C, above which a single cubic phase is obtained and the Ag 8 GeTe 6 precipitates redissolve into the matrix. On subsequent cooling a mixture of rhombohedral, trigonal, and Ag 8 GeTe 6 phases is again obtained. Initially single-phase samples exhibit thermoelectric power factors of up to 0.0035 W m -1 K -2 at 500 °C, a value that is maintained on subsequent thermal cycling and which represents the highest power factor yet reported for undoped TAGS-85. Therefore, control over the structural homogeneity of TAGS-85 as demonstrated here is essential in order to optimize the thermoelectric performance.

Equations of state and transport properties of mixtures in the warm dense regime

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

Hou, Yong; Dai, Jiayu; Kang, Dongdong

2015-02-15

We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide regionmore » of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.« less

Oxygen deficiency induced deterioration in microstructure and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12}/Pt interface

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

Song, Dongsheng; Zhu, Jing, E-mail: jzhu@mail.tsinghua.edu.cn; Ma, Li

2015-07-27

Transport efficiency of pure spin current across the ferromagnetic films adjacent with a nonmagnetic metal is strongly dependent on the spin mixing conductance, which is very sensitive to atomic-level interface conditions. Here, by the means of advanced electron microscopy techniques, atomic structure, electronic structure, and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12} (YIG)/Pt interface are detailed characterized to correlate the microstructure and magnetic properties with interfacial transport properties. It is found that the order-disorder structure transformation at the interface is accompanied with oxygen deficiency, thus the reduced iron valence and the break of magnetic atom-O-magnetic atom bridges, which is responsiblemore » for superexchange interaction and magnetic order. It is also found that the magnetic moment of interfacial iron ions is decreased. The disorder interfacial layer with suppressed magnetism finally contributes to the declined spin transport efficiency. Our results provide the knowledge to control and manipulate the interfacial structure and properties in order to obtain higher spin transport efficiency.« less

Friction-induced nano-structural evolution of graphene as a lubrication additive

NASA Astrophysics Data System (ADS)

Zhao, Jun; Mao, Junyuan; Li, Yingru; He, Yongyong; Luo, Jianbin

2018-03-01

Graphene has attracted enormous attention in the field of lubrication based on its excellent physical and chemical properties. Although many studies have obtained thermally or chemically- exfoliated graphene and investigated their wide and important application, few studies have reported their physical nano-structural evolution under friction. In this study, we investigated the lubrication properties of graphene additives with different layer numbers and interlayer spacing by exfoliating. The additives with a higher degrees of exfoliation changed to ordering under friction, and had better lubrication properties, while that with a lower degrees exhibited obvious structural defects and high friction. Therefore, the original degrees of exfoliation plays a key role in the structural evolution of graphene and superior lubrication can be achieved through the physical nano-structure changing to ordering, even graphitization. Furthermore, the ordered tribofilm on the frictional interfaces was parallel to the sliding direction, meaning the highly exfoliated graphene indeed reaching slippage between its layers, which wasn't experimentally discovered in previous studies. This work provides a new understanding of the relationship between friction-induced nano-structural evolution and lubrication properties of graphene as a lubrication additive, and has great potential for the structural design of graphene as a lubrication additive.

The effects of phase transformation on the structure and mechanical properties of TiSiCN nanocomposite coatings deposited by PECVD method

NASA Astrophysics Data System (ADS)

Abedi, Mohammad; Abdollah-zadeh, Amir; Bestetti, Massimiliano; Vicenzo, Antonello; Serafini, Andrea; Movassagh-Alanagh, Farid

2018-06-01

In the present study, the effects of phase transformations on the structure and mechanical properties of TiSiCN coatings were investigated. TiSiCN nanocomposite coatings were deposited on AISI H13 hot-work tool steel by a pulsed direct current plasma-enhanced chemical vapor deposition process at 350 or 500 °C, using TiCl4 and SiCl4 as the precursors of Ti and Si, respectively, in a CH4/N2/H2/Ar plasma as the source of carbon and nitrogen and reducing environment. Some samples deposited at 350 °C were subsequently annealed at 500 °C under Ar atmosphere. Super hard self-lubricant TiSiCN coatings, having nanocomposite structure consisting of TiCN nanocrystals and amorphous carbon particles embedded in an amorphous SiCNx matrix, formed through spinodal decomposition in the specimens deposited or annealed at 500 °C. In addition, it was revealed that either uncomplete or relatively coarse phase segregation of titanium compounds was achieved during deposition at 350 °C and 500 °C, respectively. On the contrary, by deposition at 350 °C followed by annealing at 500 °C, a finer structure was obtained with a sensible improvement of the mechanical properties of coatings. Accordingly, the main finding of this work is that significant enhancement in key properties of TiSiCN coatings, such as hardness, adhesion and friction coefficient, can be obtained by deposition at low temperature and subsequent annealing at higher temperature, thanks to the formation of a fine grained nanocomposite structure.

Electron-hole liquid in semiconductors and low-dimensional structures

NASA Astrophysics Data System (ADS)

Sibeldin, N. N.

2017-11-01

The condensation of excitons into an electron-hole liquid (EHL) and the main EHL properties in bulk semiconductors and low-dimensional structures are considered. The EHL properties in bulk materials are discussed primarily in qualitative terms based on the experimental results obtained for germanium and silicon. Some of the experiments in which the main EHL thermodynamic parameters (density and binding energy) have been obtained are described and the basic factors that determine these parameters are considered. Topics covered include the effect of external perturbations (uniaxial strain and magnetic field) on EHL stability; phase diagrams for a nonequilibrium exciton-gas-EHL system; information on the size and concentration of electron-hole drops (EHDs) under various experimental conditions; the kinetics of exciton condensation and of recombination in the exciton-gas-EHD system; dynamic EHD properties and the motion of EHDs under the action of external forces; the properties of giant EHDs that form in potential wells produced by applying an inhomogeneous strain to the crystal; and effects associated with the drag of EHDs by nonequilibrium phonons (phonon wind), including the dynamics and formation of an anisotropic spatial structure of the EHD cloud. In discussing EHLs in low-dimensional structures, a number of studies are reviewed on the observation and experimental investigation of phenomena such as spatially indirect (dipolar) electron-hole and exciton (dielectric) liquids in GaAs/AlGaAs structures with double quantum wells (QWs), EHDs containing only a few electron-hole pairs (dropletons), EHLs in type-I silicon QWs, and spatially direct and dipolar EHLs in type-II silicon-germanium heterostructures.

Confine Clay in an Alternating Multilayered Structure through Injection Molding: A Simple and Efficient Route to Improve Barrier Performance of Polymeric Materials.

PubMed

Yu, Feilong; Deng, Hua; Bai, Hongwei; Zhang, Qin; Wang, Ke; Chen, Feng; Fu, Qiang

2015-05-20

Various methods have been devoted to trigger the formation of multilayered structure for wide range of applications. These methods are often complicated with low production efficiency or require complex equipment. Herein, we demonstrate a simple and efficient method for the fabrication of polymeric sheets containing multilayered structure with enhanced barrier property through high speed thin-wall injection molding (HSIM). To achieve this, montmorillonite (MMT) is added into PE first, then blended with PP to fabricate PE-MMT/PP ternary composites. It is demonstrated that alternating multilayer structure could be obtained in the ternary composites because of low interfacial tension and good viscosity match between different polymer components. MMT is selectively dispersed in PE phase with partial exfoliated/partial intercalated microstructure. 2D-WAXD analysis indicates that the clay tactoids in PE-MMT/PP exhibits an uniplanar-axial orientation with their surface parallel to the molded part surface, while the tactoids in binary PE-MMT composites with the same overall MMT contents illustrate less orientation. The enhanced orientation of nanoclay in PE-MMT/PP could be attributed to the confinement of alternating multilayer structure, which prohibits the tumbling and rotation of nanoplatelets. Therefore, the oxygen barrier property of PE-MMT/PP is superior to that of PE-MMT because of increased gas permeation pathway. Comparing with the results obtained for PE based composites in literature, outstanding barrier property performance (45.7% and 58.2% improvement with 1.5 and 2.5 wt % MMT content, respectively) is achieved in current study. Two issues are considered responsible for such improvement: enhanced MMT orientation caused by the confinement in layered structure, and higher local density of MMT in layered structure induced denser assembly. Finally, enhancement in barrier property by confining impermeable filler into alternating multilayer structure through such simple and efficient method could provide a novel route toward high-performance packaging materials and other functional materials require layered structure.

Artificial crystals with 3d metal and palladium particles subjected to high-temperature heat treatment

NASA Astrophysics Data System (ADS)

Rinkevich, A. B.; Nemytova, O. V.; Perov, D. V.; Samoylovich, M. I.; Kuznetsov, E. A.

2018-04-01

High-temperature heat treatment has valuable impact on the structure and physical properties of artificial crystals with 3d metal and palladium particles. Artificial crystals are obtained by means of introduction of particles into the interspherical voids of opal matrices. The magnetic properties are studied at the temperatures ranging from 2 to 300 K and in fields up to 350 kOe. Microwave properties are investigated in the millimeter frequency range. The complex dielectric permittivity of several nanocomposites is measured. The influence of heat treatment up to 960 °C on the structure of artificial crystals is clarified.

7 CFR 1955.145 - Land acquisition to effect sale.

Code of Federal Regulations, 2010 CFR

2010-01-01

... organization-type loans, prior approval must be obtained from the appropriate Assistant Administrator prior to... and where it is economically feasible to relocate the structure thereby making it a program property... structure if economically feasible. The remaining NP parcel of land will be sold for its market value. (b...

Effect of copper doping sol-gel ZnO thin films: physical properties and sensitivity to ethanol vapor

NASA Astrophysics Data System (ADS)

Boukaous, Chahra; Benhaoua, Boubaker; Telia, Azzedine; Ghanem, Salah

2017-10-01

In the present paper, the effect of copper doping ZnO thin films, deposited using a sol-gel dip-coating technique, on the structural, optical and ethanol vapor-sensing properties, was investigated. The range of the doping content is 0 wt. %-5 wt. % Cu/Zn and the films’ properties were studied using x-ray diffraction, scanning electron microscopy and a UV-vis spectrophotometer. The obtained results indicated that undoped and copper-doped zinc oxide thin films have polycrystalline wurtzite structure with (1 0 1) preferred orientation. All samples have a smooth and dense structure free of pinholes. A decrease in the band gap with Cu concentration in the ZnO network was observed. The influence of the dopant on ethanol vapor-sensing properties shows an increase in the film sensitivity to the ethanol vapor within the Cu concentration.

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.

PubMed

Jaffe, Adam; Lin, Yu; Beavers, Christine M; Voss, Johannes; Mao, Wendy L; Karunadasa, Hemamala I

2016-04-27

We report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX3 (MA = CH3NH3 (+), X = Br(-) or I(-)) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites' precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaque black with compression. Indeed, electronic conductivity measurements of (MA)PbI3 obtained within a diamond-anvil cell show that the material's resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(Br x I1-x )3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors.

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties

PubMed Central

2016-01-01

We report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX3 (MA = CH3NH3+, X = Br– or I–) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites’ precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaque black with compression. Indeed, electronic conductivity measurements of (MA)PbI3 obtained within a diamond-anvil cell show that the material’s resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(BrxI1–x)3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors. PMID:27163050

High-pressure single-crystal structures of 3D lead-halide hybrid perovskites and pressure effects on their electronic and optical properties

DOE PAGES

Jaffe, Adam; Lin, Yu; Beavers, Christine M.; ...

2016-04-06

Here, we report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX 3 (MA = CH 3NH 3 +, X = Br – or I –) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites’ precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaquemore » black with compression. Indeed, electronic conductivity measurements of (MA)PbI 3 obtained within a diamond-anvil cell show that the material’s resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(Br xI 1–x) 3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors.« less

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Fractal properties and denoising of lidar signals from cirrus clouds

NASA Astrophysics Data System (ADS)

van den Heuvel, J. C.; Driesenaar, M. L.; Lerou, R. J. L.

2000-02-01

Airborne lidar signals of cirrus clouds are analyzed to determine the cloud structure. Climate modeling and numerical weather prediction benefit from accurate modeling of cirrus clouds. Airborne lidar measurements of the European Lidar in Space Technology Experiment (ELITE) campaign were analyzed by combining shots to obtain the backscatter at constant altitude. The signal at high altitude was analyzed for horizontal structure of cirrus clouds. The power spectrum and the structure function show straight lines on a double logarithmic plot. This behavior is characteristic for a Brownian fractal. Wavelet analysis using the Haar wavelet confirms the fractal aspects. It is shown that the horizontal structure of cirrus can be described by a fractal with a dimension of 1.8 over length scales that vary 4 orders of magnitude. We use the fractal properties in a new denoising method. Denoising is required for future lidar measurements from space that have a low signal to noise ratio. Our wavelet denoising is based on the Haar wavelet and uses the statistical fractal properties of cirrus clouds in a method based on the maximum a posteriori (MAP) probability. This denoising based on wavelets is tested on airborne lidar signals from ELITE using added Gaussian noise. Superior results with respect to averaging are obtained.

Low void content autoclave molded titanium alloy and polyimide graphite composite structures.

NASA Technical Reports Server (NTRS)

Vaughan, R. W.; Jones, R. J.; Creedon, J. F.

1972-01-01

This paper discusses a resin developed for use in autoclave molding of polyimide graphite composite stiffened, titanium alloy structures. Both primary and secondary bonded structures were evaluated that were produced by autoclave processing. Details of composite processing, adhesive formulary, and bonding processes are provided in this paper, together with mechanical property data for structures. These data include -65 F, room temperature, and 600 F shear strengths; strength retention after aging; and stress rupture properties at 600 F under various stress levels for up to 1000 hours duration. Typically, shear strengths in excess of 16 ksi at room temperature with over 60% strength retention at 600 F were obtained with titanium alloy substrates.

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

Li, Shuning; Roy, Amitava; Lichtenberg, Henning

The micro-segmented flow technique was applied for continuous synthesis of ZnO micro- and nanoparticles with short residence times of 9.4 s and 21.4 s, respectively. The obtained particles were characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Small angle X-ray scattering (SAXS) and photoluminescence spectroscopy were used to determine the size and optical properties of ZnO nanoparticles. In addition, extended X-ray absorption fine structure (EXAFS) spectroscopy was employed to investigate local structural properties. The EXAFS measurements reveal a larger degree of structural disorder in the nanoparticles than the microparticles. These structural changes should be taken into considerationmore » while evaluating the size-dependent visible emission of ZnO nanoparticles.« less

Analysis of Piezoelectric Actuator for Vibration Control of Composite plate

NASA Astrophysics Data System (ADS)

Gomaa, Ahmed R.; Hai, Huang

2017-07-01

Vibration analysis is studied numerically in this paper for a simply supported composite plate subjected to external loadings. Vibrations are controlled by using piezoelectric patches. Finite element method (ANSYS) is used for obtaining finite element model of the smart plate structure, a layered composite plate is manufactured experimentally and tested to obtain the structure mechanical properties. Different piezoelectric patch areas and different applied gain voltage effects on vibration attenuation is studied. The numerical solution is compared with the experimental work, a good agreement achieved.

A new model to simulate the elastic properties of mineralized collagen fibril.

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

Yuan, F.; Stock, S.R.; Haeffner, D.R.

Bone, because of its hierarchical composite structure, exhibits an excellent combination of stiffness and toughness, which is due substantially to the structural order and deformation at the smaller length scales. Here, we focus on the mineralized collagen fibril, consisting of hydroxyapatite plates with nanometric dimensions aligned within a protein matrix, and emphasize the relationship between the structure and elastic properties of a mineralized collagen fibril. We create two- and three-dimensional representative volume elements to represent the structure of the fibril and evaluate the importance of the parameters defining its structure and properties of the constituent mineral and collagen phase. Elasticmore » stiffnesses are calculated by the finite element method and compared with experimental data obtained by synchrotron X-ray diffraction. The computational results match the experimental data well, and provide insight into the role of the phases and morphology on the elastic deformation characteristics. Also, the effects of water, imperfections in the mineral phase and mineral content outside the mineralized collagen fibril upon its elastic properties are discussed.« less

A new model to simulate the elastic properties of mineralized collagen fibril

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

Yuan, F.; Stock, S.R.; Haeffner, D.R.

Bone, because of its hierarchical composite structure, exhibits an excellent combination of stiffness and toughness, which is due substantially to the structural order and deformation at the smaller length scales. Here, we focus on the mineralized collagen fibril, consisting of hydroxyapatite plates with nanometric dimensions aligned within a protein matrix, and emphasize the relationship between the structure and elastic properties of a mineralized collagen fibril. We create two- and three-dimensional representative volume elements to represent the structure of the fibril and evaluate the importance of the parameters defining its structure and properties of the constituent mineral and collagen phase. Elasticmore » stiffnesses are calculated by the finite element method and compared with experimental data obtained by synchrotron X-ray diffraction. The computational results match the experimental data well, and provide insight into the role of the phases and morphology on the elastic deformation characteristics. Also, the effects of water, imperfections in the mineral phase and mineral content outside the mineralized collagen fibril upon its elastic properties are discussed.« less

Effects on structural, optical, and magnetic properties of pure and Sr-substituted MgFe2O4 nanoparticles at different calcination temperatures

NASA Astrophysics Data System (ADS)

Loganathan, A.; Kumar, K.

2016-06-01

In the present work, pure and Sr2+ ions substituted Mg ferrite nanoparticles (NPs) had been prepared by co-precipitation method and their structural, optical, and magnetic properties at different calcination temperatures were studied. On this purpose, thermo gravimetric and differential thermal analysis (TG-DTA), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy, UV-Visible diffused reflectance spectroscopy, impedance spectroscopy, and vibrating sample magnetometer were carried out. The exo- and endothermic processes of synthesized precursors were investigated by TG-DTA measurements. The structural properties of the obtained products were examined by XRD analysis and show that the synthesized NPs are in the cubic spinel structure. The existence of two bands around 578-583 and 430-436 cm-1 in FT-IR spectrum also confirmed the formation of spinel-structured ferrite NPs. The lattice constants and particle size are estimated using XRD data and found to be strongly dependent on calcination temperatures. The optical, electrical, and magnetic properties of ferrite compositions also investigated and found to be strongly dependant on calcination temperatures.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

NASA Astrophysics Data System (ADS)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-10-01

This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Structure for Storing Properties of Particles (PoP)

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

Patel, N. R.; Mattoon, C. M.; Beck, B. R.

2014-06-01

Some evaluated nuclear databases are critical for applications such as nuclear energy, nuclear medicine, homeland security, and stockpile stewardship. Particle masses, nuclear excitation levels, and other “Properties of Particles” are essential for making evaluated nuclear databases. Currently, these properties are obtained from various databases that are stored in outdated formats. Moreover, the “Properties of Particles” (PoP) structure is being designed that will allow storing all information for one or more particles in a single place, so that each evaluation, simulation, model calculation, etc. can link to the same data. Information provided in PoP will include properties of nuclei, gammas andmore » electrons (along with other particles such as pions, as evaluations extend to higher energies). Presently, PoP includes masses from the Atomic Mass Evaluation version 2003 (AME2003), and level schemes and gamma decays from the Reference Input Parameter Library (RIPL-3). The data are stored in a hierarchical structure. An example of how PoP stores nuclear masses and energy levels will be presented here.« less

Correlation between the structural and optical properties of ion-assisted hafnia thin films

NASA Astrophysics Data System (ADS)

Scaglione, Salvatore; Sarto, Francesca; Alvisi, Marco; Rizzo, Antonella; Perrone, Maria R.; Protopapa, Maria L.

2000-03-01

The ion beam assistance during the film growth is one of the most useful method to obtain dense film along with improved optical and structural properties. Afnia material is widely used in optical coating operating in the UV region of the spectrum and its optical properties depend on the production method and the physical parameters of the species involved in the deposition process. In this work afnia thin films were evaporated by an e-gun and assisted during the growth process. The deposition parameters, ion beam energy, density of ions impinging on the growing film and the number of arrival atoms from the crucible, have been related to the optical and structural properties of the film itself. The absorption coefficient and the refractive index were measured by spectrophotometric technique while the microstructure has been studied by means of x-ray diffraction. A strictly correlation between the grain size, the optical properties and the laser damage threshold measurements at 248 nm was found for the samples deposited at different deposition parameters.

Enhancement of interfacial adhesion between starch and grafted poly(ε-caprolactone).

PubMed

Ortega-Toro, Rodrigo; Santagata, Gabriella; Gomez d'Ayala, Giovanna; Cerruti, Pierfrancesco; Talens Oliag, Pau; Chiralt Boix, M Amparo; Malinconico, Mario

2016-08-20

The use of a modified poly(ε-caprolactone) (gPCL) to enhance polymer miscibility in films based on thermoplastic starch (S) and poly(ε-caprolactone) is reported. PCL was functionalized by grafting with maleic anyhdride (MA) and/or glycidyl methacrylate (GMA) by reactive blending in a batch mixer. gPCL based materials were analysed in terms of their grafting degree, structural and thermal properties. Blends based on starch and PCL (wt. ratio 80:20) with including gPCL (0, 2.5 and 5wt.%), as a compatibilizer, were obtained by extrusion and compression moulding, and their structural, thermal, mechanical and barrier properties were investigated. Blends containing gPCL evidenced better interfacial adhesion between starch and PCL domains, as deduced from both structural (XRD, FTIR, SEM) and bulk properties (DSC, TGA). Moreover, grafted PCL-based compatibilizers greatly improved functional properties of S-PCL blend films, as pointed out from mechanical performance and higher barrier properties, valuable to meet the food packaging requirements. Copyright © 2016 Elsevier Ltd. All rights reserved.

Structure for Storing Properties of Particles (PoP)

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

Patel, N.R., E-mail: infinidhi@llnl.gov; Mattoon, C.M.; Beck, B.R.

2014-06-15

Evaluated nuclear databases are critical for applications such as nuclear energy, nuclear medicine, homeland security, and stockpile stewardship. Particle masses, nuclear excitation levels, and other “Properties of Particles” are essential for making evaluated nuclear databases. Currently, these properties are obtained from various databases that are stored in outdated formats. A “Properties of Particles” (PoP) structure is being designed that will allow storing all information for one or more particles in a single place, so that each evaluation, simulation, model calculation, etc. can link to the same data. Information provided in PoP will include properties of nuclei, gammas and electrons (alongmore » with other particles such as pions, as evaluations extend to higher energies). Presently, PoP includes masses from the Atomic Mass Evaluation version 2003 (AME2003), and level schemes and gamma decays from the Reference Input Parameter Library (RIPL-3). The data are stored in a hierarchical structure. An example of how PoP stores nuclear masses and energy levels will be presented here.« less

Spectral luminescent and generation properties of new active media in the blue region of the spectrum

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

Gruzinskii, V.V.; Degtyarenko, K.M.; Kopylova, T.N.

A series of organic luminophores based on benzene, diphenyl, diphenyl ether, diphenylmethane and diphenylene oxide (4,4'-distyryldiphenyl ether and 3,6-distyryldiphenylene oxide were obtained for the first time) were synthesized by a new method, and new patterns of change in their spectral-luminscent properties, depending on the structure of the molecules, were found. The generation of emission obtained for the new compounds in vapors and in solutions is fairly efficient, especially in the case of 4,4'-di(phenylethynyl)diphenyl.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Decoupling the refractive index from the electrical properties of transparent conducting oxides via periodic superlattices

PubMed Central

Caffrey, David; Norton, Emma; Coileáin, Cormac Ó; Smith, Christopher M.; Bulfin, Brendan; Farrell, Leo; Shvets, Igor V.; Fleischer, Karsten

2016-01-01

We demonstrate an alternative approach to tuning the refractive index of materials. Current methodologies for tuning the refractive index of a material often result in undesirable changes to the structural or optoelectronic properties. By artificially layering a transparent conducting oxide with a lower refractive index material the overall film retains a desirable conductivity and mobility while acting optically as an effective medium with a modified refractive index. Calculations indicate that, with our refractive index change of 0.2, a significant reduction of reflective losses could be obtained by the utilisation of these structures in optoelectronic devices. Beyond this, periodic superlattice structures present a solution to decouple physical properties where the underlying electronic interaction is governed by different length scales. PMID:27623228

Structure and magnetic properties of Co2FeSi film deposited on Si/SiO2 substrate with Cr buffer layer

NASA Astrophysics Data System (ADS)

Chatterjee, Payel; Basumatary, Himalay; Raja, M. Manivel

2018-05-01

Co2FeSi thin films of 25 nm thickness with 50 nm thick Cr buffer layer was deposited on thermally oxidized Si substrates. Structural and magnetic properties of the films were studied as a function of annealing temperature and substrate temperatures. While the coercivity increases with increase in annealing temperature, it is found to decrease with increase in substrate temperature. A minimum coercivity of 18 Oe has been obtained for the film deposited at 550°C substrate temperature. This was attributed to the formation of L12 phase as observed from the GIXRD studies. The films with a good combination of soft magnetic properties and L21 crystal structure are suitable for spintronic applications.

First principles investigation of nitrogenated holey graphene

NASA Astrophysics Data System (ADS)

Xu, Cui-Yan; Dong, Hai-Kuan; Shi, Li-Bin

2018-04-01

The zero band gap problem limits the application of graphene in the field of electronic devices. Opening the band gap of graphene has become a research issue. Nitrogenated holey graphene (NHG) has attracted much attention because of its semiconducting properties. However, the stacking orders and defect properties have not been investigated. In this letter, the structural and stacking properties of NHG are first investigated. We obtain the most stable stacking structure. Then, the band structures for bulk and multilayer NHG are studied. Impact of the strain on the band gaps and bond characteristics is discussed. In addition, we investigate formation mechanism of native defects of carbon vacancy (VC), carbon interstitial (Ci), nitrogen vacancy (VN), and nitrogen interstitial (Ni) in bulk NHG. Formation energies and transition levels of these native defects are assessed.

Structures and Properties of Polymers Important to Their Wear Behavior

NASA Technical Reports Server (NTRS)

Tanaka, K.

1984-01-01

The wear and transfer of various semicrystalline polymers sliding against smooth steel or glass surfaces were examined. The effects of structures, and properties of polymers on their wear behavior are discussed. It is found that the high wear characteristics of PTFE is due to the easy destruction of the banded structure of PTFE. The size of spherulites and the molecular profile are closely related to the magnitude of wear rates of typical semicrystalline polymers. The effects of these factors on the wear rate on the basis of the destruction or melting of spherulites at the frictional surface are discussed. Although the fatigue theory of wear indicates that some mechanical properties are important to wear behavior, it is shown that the theory does not always explain the experimental result obtained on a smooth surface.

Quasi-optic millimeter-wave device application of liquid crystal material by using porous PMMA matrix

NASA Astrophysics Data System (ADS)

Nose, T.; Watanabe, Y.; Kon, A.; Ito, R.; Honma, M.

2018-02-01

Recently, millimeter-waves (MMWs) have become indispensable for application in next-generation high-speed wireless communication i.e., 5G, in addition to conventional applications such as in automobile collision avoidance radars and airport security inspection systems. Some manageable devices to control MMW propagation will be necessary with the development of this new technology field. We believe that liquid crystal (LC) devices are one of the major candidates for such applications because it is known that LC materials are excellent electro-optic materials. However, as the wavelength of MMWs is extremely longer than the optics region, extremely thick LC layers are necessary if we choose the quasioptic approach to attain LC MMW control devices. Therefore, we adopt a PDLC structure to attain the extremely thick LC layers by using porous (polymethyl methacrylate) PMMA materials, which can be easily obtained using a solvent consisting of a mixture of ethanol/water and a little heating. In this work, we focus on Fresnel lens, which is an important quasi-optic device for MMW application, to introduce a tunable property by using LC materials. Here, we adopt the thin film deposition method to obtain a porous PMMA matrix with the aim of obtaining final composite structure based on the Fresnel substrate. First, the fundamental material properties of porous PMMA are investigated to control the microscopic porous structure. Then, the LC-MMW Fresnel lens substrate is prepared using a 3D printer, and the fundamental MMW focusing properties of the prototype composite Fresnel structure are investigated.

The effect of alumina particles on the microstructural and mechanical properties of copper foams fabricated by space-holder method

NASA Astrophysics Data System (ADS)

Salvo, C.; Aguilar, C.; Lascano, S.; Pérez, L.; López, M.; Mangalaraja, R. V.

2018-05-01

The copper foam is an interesting field of research because of its several advantages as an engineering material. Powder metallurgy presents an alternative route to obtain a porous structure with high strength to weight ratio and functional properties. The viability of processing copper foam separately with two different space-holders such as ammonium hydrogen carbonate (NH4HCO3) and sodium chloride (NaCl) of 50 vol% was studied. The green compacts obtained under 200 MPa were sintered at different cycles for the complete removal of space-holder. The sintered foams were characterized by optical microscopy (OM), scanning electron microscopy (SEM) and uniaxial testing machine (UTM) to study their structural features and compressive strength, respectively. The results showed that NaCl particles were the best alternative to obtain a porous structure, hence two different sizes (1 and 0.01 μm) of alumina (Al2O3) particles with 2, 4 and 6 vol% were used to fabricate copper foams. As a result, a bimodal structure consisting of macro and micropores with a highly interconnected porosity was achieved. In addition, the smaller size alumina particles promoted a higher density of pores, however, the compressive strength was reduced for the higher volume fraction of alumina particles.

Characterization and evaluation of whey protein-based biofilms as substrates for in vitro cell cultures.

PubMed

Gilbert, Vanessa; Rouabhia, Mahmoud; Wang, Hongxum; Arnould, Anne-Lise; Remondetto, Gabriel; Subirade, Muriel

2005-12-01

Whey proteins-based biofilms were prepared using different plasticizers in order to obtain a biomaterial for the human keratinocytes and fibroblasts in vitro culture. The film properties were evaluated by Fourier Transform Infrared Spectroscopy (FTIR) technique and mechanical tests. A relationship was found between the decrease of intermolecular hydrogen bond strength and film mechanical behavior changes, expressed by a breaking stress and Young modulus values diminishing. These results allow stating that the film molecular configuration could induce dissimilarities in its mechanical properties. The films toxicity was assessed by evaluating the cutaneous cells adherence, growth, proliferation and structural stratification. Microscopic observation demonstrated that both keratinocytes and fibroblasts adhered to the biofilms. The trypan blue exclusion test showed that keratinocytes grew at a significantly high rate on all the biofilms. Structural analysis demonstrated that keratinocytes stratified when cultured on the whey protein-based biofilms and gave rise to multi-layered epidermal structures. The most organized epidermis was obtained with whey protein isolate/DEG biofilm. This structure had a well-organized basal layer under supra-basal and corneous layers. This study demonstrated that whey proteins, an inexpensive renewable resource which can be obtained readily, were non-toxic to cutaneous cells and thus they could be useful substrates for a variety of biomedical applications, including tissue engineering.

Hydrothermal synthesis of a photovoltaic material based on CuIn0.5Ga0.5Se2

NASA Astrophysics Data System (ADS)

Castellanos Báez, Y. T.; Fuquen Peña, D. A.; Gómez-Cuaspud, J. A.; Vera-López, E.; Pineda-Triana, Y.

2017-12-01

The present work report, the synthesis and characterization of the CuIn0.5Ga0.5Se2 system (abbreviated CIGS), by the implementation of a hydrothermal route, in order to obtain a solid with appropriate properties in terms of surface, morphological and texture properties for potential applications in the design of photovoltaic cells. The synthesis was carried out using the corresponding stoichiometric quantities (Cu:In:Ga:Se 1:0.5:0.5:2), which were mixed in a Teflon vessel under stirring conditions. The homogeneous solution was treated in a steel autoclave at 300°C for 72 hours at the end of which the resulting material was characterized by X-Ray Diffraction (XRD) and Rietveld refinement. The results of the structural characterization allowed to confirm the obtaining of a chalcopyrite type structure, with a I-42 d (122) structure and cell parameters a=0.570, b=0.570, c=1.140nm, α=90, β=90, γ=90° oriented along (1 0 4) facet, detecting the presence of a secondary phases, related with CuInSe and CuIn metallic selenides, derived from synthesis process. The structural refinement allowing to validate the obtaining of a nanometric crystalline material (10-20nm) for potential applications in field of photovoltaic technology.

Influence of man-made aluminosilicate raw materials on physical and mechanical properties of building materials.

NASA Astrophysics Data System (ADS)

Volodchenko, A. A.; Lesovik, V. S.; Stoletov, A. A.; Glagolev, E. S.; Volodchenko, A. N.; Magomedov, Z. G.

2018-03-01

It has been identified that man-made aluminosilicate raw materials represented by clay rock of varied genesis can be used as energy-efficient raw materials to obtain efficient highly-hollow non-autoclaved silicate materials. A technique of structure formation in the conditions of pressureless steam treatment has been offered. Cementing compounds of non- autoclaved silicate materials based on man-made aluminosilicate raw materials possess hydraulic properties that are conditioned by the process of further formation and recrystallization of calcium silicate hydrates, which optimizes the ratio between gellike and crystalline components and densifies the cementing compound structure, which leads to improvement of performance characteristics. Increasing the performance characteristics of the obtained products is possible by changing the molding conditions. For this reason, in order to create high-density material packaging and, as a result, to increase the strength properties of the products, it is reasonable to use higher pressure, under which raw brick is formed, which will facilitate the increase of quality of highly-hollow products.

Design and fabrication of highly hydrophobic Mn nano-sculptured thin films and evaluation of surface properties on hydrophobicity

NASA Astrophysics Data System (ADS)

Hosseini, Somaye; Savaloni, Hadi; Gholipour-Shahraki, Mehran

2017-03-01

The wettability of solid surfaces is important from the aspects of both science and technology. The Mn nano-sculptured thin films were designed and fabricated by oblique angle deposition of Mn on glass substrates at room temperature. The obtained structure was characterized by field emission scanning electron microscopy and atomic force microscopy. The wettability of thin films samples was investigated by water contact angle (WCA). The 4-pointed helical star-shaped structure exhibits hydrophobicity with static WCAs of more than 133° for a 10-mg distilled water droplet. This sample also shows the rose petal effect with the additional property of high adhesion. The Mn nano-sculptured thin films also act as a sticky surface which is confirmed by hysteresis of the contact angle obtained from advancing and receding contact angles measurements. Physicochemical property of liquid phase could effectively change the contact angle, and polar solvents in contact with hydrophobic solid surfaces do not necessarily show high contact angle value.

Assessment of corneal properties based on statistical modeling of OCT speckle.

PubMed

Jesus, Danilo A; Iskander, D Robert

2017-01-01

A new approach to assess the properties of the corneal micro-structure in vivo based on the statistical modeling of speckle obtained from Optical Coherence Tomography (OCT) is presented. A number of statistical models were proposed to fit the corneal speckle data obtained from OCT raw image. Short-term changes in corneal properties were studied by inducing corneal swelling whereas age-related changes were observed analyzing data of sixty-five subjects aged between twenty-four and seventy-three years. Generalized Gamma distribution has shown to be the best model, in terms of the Akaike's Information Criterion, to fit the OCT corneal speckle. Its parameters have shown statistically significant differences (Kruskal-Wallis, p < 0.001) for short and age-related corneal changes. In addition, it was observed that age-related changes influence the corneal biomechanical behaviour when corneal swelling is induced. This study shows that Generalized Gamma distribution can be utilized to modeling corneal speckle in OCT in vivo providing complementary quantified information where micro-structure of corneal tissue is of essence.

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

NASA Astrophysics Data System (ADS)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

Covalent cross-linking as a strategy to generate novel materials based on layered (2D) and other low D structures.

PubMed

Rao, C N R; Pramoda, K; Kumar, Ram

2017-09-12

Covalent linking of 2D structures such as graphene, MoS 2 and C 3 N 4 by employing coupling reactions provides a strategy to generate a variety of materials with new or improved properties. These materials in a way provide the counter point based on covalent bonds to the van der Waals heterostructures. In this article, we describe materials obtained by linking graphene, MoS 2 and BN with other layered structures and also with one-dimensional nanotubes and zero-dimensional MOFs and MOPs. Novel properties of the materials relate not only to porosity, surface area and gas adsorption, but also to supercapacitor characterstics, mechanical properties and the hydrogen evolution reaction. It should be possible to discover many more interesting structures and materials by employing the cross-linking strategy described here.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

Nanoporous Cyanate Ester Resins: Structure-Gas Transport Property Relationships

NASA Astrophysics Data System (ADS)

Gusakova, Kristina; Fainleib, Alexander; Espuche, Eliane; Grigoryeva, Olga; Starostenko, Olga; Gouanve, Fabrice; Boiteux, Gisèle; Saiter, Jean-Marc; Grande, Daniel

2017-04-01

This contribution addresses the relationships between the structure and gas transport properties of nanoporous thermostable cyanate ester resins (CERs) derived from polycyclotrimerization of 1,1'-bis(4-cyanatophenyl)ethane in the presence of 30 or 50 wt% of inert high-boiling temperature porogens (i.e., dimethyl- or dibutyl phthalates), followed by their quantitative removal. The nanopores in the films obtained were generated via a chemically induced phase separation route with further porogen extraction from the densely crosslinked CERs. To ensure a total desorption of the porogen moieties from the networks, an additional short-term thermal annealing at 250 °C was performed. The structure and morphology of such nanoporous CER-based films were investigated by FTIR and SEM techniques, respectively. Further, the gas transport properties of CER films were analyzed after the different processing steps, and relationships between the material structure and the main gas transport parameters were established.

Cracking a chemical conundrum

NASA Astrophysics Data System (ADS)

Adams, James M.; Ivanov, Alexandre S.; Johnson, Mark R.; Stride, John A.

2004-07-01

An everyday laboratory chemical, hexamethylbenzene (HMB) has assumed an important role in the history of molecular structure and crystallography. It was one of the first organic crystal structures to be solved and provided direct experimental proof for the hypothesis of planarity in aromatic systems. Very soon after this, HMB was found to undergo a phase transition at 117K, resulting in crystal shattering. Since then, many attempts have been made to obtain the low-temperature structure, but none have succeeded until now. Making use of the unique properties of the neutron, we have performed powder diffraction measurements to obtain the low-temperature crystal structure and inelastic measurements to determine the dynamics of the system. These experiments have been augmented by the use of ab initio calculations and molecular modelling to obtain a complete picture of HMB in the solid state.

Effect of halogenation on the nonlinear optical properties of porthyrin and substituted porphyrins

NASA Technical Reports Server (NTRS)

Cardelino, Beatriz H.; Moore, Craig E.; Benloss, Angela; Thompson, Albert N., Jr.; Richards, Rosalie A.; Roney, Celeste A.; Sanghadasa, Mohan

1998-01-01

The effect that fluorine and chlorine substitution has on the nonlinear optical properties of porphyrin, tetramethylporphyrin and tetraphenylporphyrin has been theoretically studied. The calculations of nonlinear optical properties have been obtained by performing finite-field calculations on structures determined by semiempirical methods. In addition, tetra(p-chlorophenyl)porphyrin and tetra(p-bromophenyl)porphyrin were synthesized by the condensation of pyrrol and the appropriate aldehyde. Thin films of polymethylmethacrylate were obtained containing these materials, by spin coating onto glass substrates. The films were characterized by third-harmonic generation. It was determined that the experimental conditions enhance the third-order polarizability of the tetraphenylporphyrins by a factor of about 1.6.

QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations.

PubMed

Dyekjaer, Jane Dannow; Jónsdóttir, Svava Osk

2004-01-22

Quantitative Structure-Property Relationships (QSPR) have been developed for a series of monosaccharides, including the physical properties of partial molar heat capacity, heat of solution, melting point, heat of fusion, glass-transition temperature, and solid state density. The models were based on molecular descriptors obtained from molecular mechanics and quantum chemical calculations, combined with other types of descriptors. Saccharides exhibit a large degree of conformational flexibility, therefore a methodology for selecting the energetically most favorable conformers has been developed, and was used for the development of the QSPR models. In most cases good correlations were obtained for monosaccharides. For five of the properties predictions were made for disaccharides, and the predicted values for the partial molar heat capacities were in excellent agreement with experimental values.

Unraveling the Solution-State Supramolecular Structures of Donor-Acceptor Polymers and their Influence on Solid-State Morphology and Charge-Transport Properties.

PubMed

Zheng, Yu-Qing; Yao, Ze-Fan; Lei, Ting; Dou, Jin-Hu; Yang, Chi-Yuan; Zou, Lin; Meng, Xiangyi; Ma, Wei; Wang, Jie-Yu; Pei, Jian

2017-11-01

Polymer self-assembly in solution prior to film fabrication makes solution-state structures critical for their solid-state packing and optoelectronic properties. However, unraveling the solution-state supramolecular structures is challenging, not to mention establishing a clear relationship between the solution-state structure and the charge-transport properties in field-effect transistors. Here, for the first time, it is revealed that the thin-film morphology of a conjugated polymer inherits the features of its solution-state supramolecular structures. A "solution-state supramolecular structure control" strategy is proposed to increase the electron mobility of a benzodifurandione-based oligo(p-phenylene vinylene) (BDOPV)-based polymer. It is shown that the solution-state structures of the BDOPV-based conjugated polymer can be tuned such that it forms a 1D rod-like structure in good solvent and a 2D lamellar structure in poor solvent. By tuning the solution-state structure, films with high crystallinity and good interdomain connectivity are obtained. The electron mobility significantly increases from the original value of 1.8 to 3.2 cm 2 V -1 s -1 . This work demonstrates that "solution-state supramolecular structure" control is critical for understanding and optimization of the thin-film morphology and charge-transport properties of conjugated polymers. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

New life of recycled rare earth-oxides powders for lighting applications.

NASA Astrophysics Data System (ADS)

Carlo Ricci, Pier; Murgia, Massimiliano; Carbonaro, Carlo Maria; Sgariotto, Serena; Stagi, Luigi; Corpino, Riccardo; Chiriu, Daniele; Grilli, Maria Luisa

2018-03-01

In this work we analysed the optical and structural properties of Ce:YAG regenerated phosphors. The concentrate resulted as the final product of an industrial recycling process of waste electrical and electronic equipment (WEEE), and in particular fluorescent powders coming from spent lamps treatment plant. The waste pristine materials were re-utilized without any further purification and or separation process as starting materials to obtain a YAG matrix (Y2Al5O12) doped with Cerium ions. We tested out the recovered concentrate against commercial Ce:YAG phosphors comparing their structural and optical properties by means of XRD measurements and steady time and time resolved luminescence. The analysis reveals that the new phosphors obtained by scrap powder have the same crystal structure as the commercial reference sample and comparable optical properties. In particular, the Ce-related emission efficiency has a quantum yield of about 0.75 when excited at 450 nm, in good agreement with our reference sample and with the one of commercial powder presently exploited in white LED. This achievement strongly suggests the possibility of a new life for the exhausted phosphors and a possible step forward to a complete circular process for lighting equipment.

Dependency properties of the amorphous alloy Co58Ni10Fe5Si11B16 on technological parameters of spinning

NASA Astrophysics Data System (ADS)

Frolov, A. M.; Tkachev, V. V.; Fedorets, A. N.; Pustovalov, E. V.; Kraynova, G. S.; Dolzhikov, S. V.; Ilin, N. V.; Tsesarskaya, A. K.

2017-09-01

The tapes are quickly quenched onto a rotating drum. The structure of mechanical and physical properties is studied depending on the spinning parameters. An approach is proposed for the classification of obtained bands based on the statistics of the microrelief of their surfaces.

Synthesis and photocatalytic activity of electrospun niobium oxide nanofibers

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

Qi, Shishun; Zuo, Ruzhong, E-mail: piezolab@hfut.edu.cn; Liu, Yi

2013-03-15

Graphical abstract: Different morphologies are obtained for the electrospun niobium oxide nanofibers with different phase structures. The nanofibers of the two phase structures present different band gap value and the light absorption. Hexagonal phase nanofibers show better photocatalytic activity compared with the orthorhombic nanofibers. Highlights: ► Niobium oxide nanofibers of two phase structures were fabricated by electrospinning. ► Photocatalytic properties of the niobium oxide nanofibers were first explored. ► Nanofibers of different phase structures showed different photocatalytic activities. ► Reasons for the differences in the photocatalysis were carefully discussed. - Abstract: Niobium oxide (Nb{sub 2}O{sub 5}) nanofibers have been synthesizedmore » by sol–gel based electrospinning technique. Pure hexagonal phase (H-Nb{sub 2}O{sub 5}) and orthorhombic phase (O-Nb{sub 2}O{sub 5}) nanofibers were obtained by thermally annealing the electrospun Nb{sub 2}O{sub 5}/polyvinylpyrrolidone composite fibers in air at 500 °C and 700 °C, respectively. The fibers were characterized using the X-ray diffraction, scanning electron microscopy, specific surface area analyzer and UV–vis diffuse reflectance spectroscopy. Photocatalytic activities of the obtained nanofibers were evaluated depending on the degradation of methyl orange. The results indicate that the heat-treatment temperature, the crystalline structure and the morphology affected the physical and chemical properties of the as-prepared Nb{sub 2}O{sub 5} nanofibers. The H-Nb{sub 2}O{sub 5} nanofibers obtained at lower temperature showed better potential for the application as a promising photocatalyst.« less

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

Characterization of Structural and Configurational Properties of DNA by Atomic Force Microscopy.

PubMed

Meroni, Alice; Lazzaro, Federico; Muzi-Falconi, Marco; Podestà, Alessandro

2018-01-01

We describe a method to extract quantitative information on DNA structural and configurational properties from high-resolution topographic maps recorded by atomic force microscopy (AFM). DNA molecules are deposited on mica surfaces from an aqueous solution, carefully dehydrated, and imaged in air in Tapping Mode. Upon extraction of the spatial coordinates of the DNA backbones from AFM images, several parameters characterizing DNA structure and configuration can be calculated. Here, we explain how to obtain the distribution of contour lengths, end-to-end distances, and gyration radii. This modular protocol can be also used to characterize other statistical parameters from AFM topographies.

Solid-state reaction synthesis for mixed-phase Eu3+-doped bismuth molybdate and its luminescence properties

NASA Astrophysics Data System (ADS)

Liang, Danyang; Ding, Yu; Wang, Nan; Cai, Xiaomeng; Li, Jia; Han, Linyu; Wang, Shiqi; Han, Yuanyuan; Jia, Guang; Wang, Liyong

2017-09-01

A method for mixed-phase bismuth molybdate doped with Eu3+ ions was developed by solid-state reaction assisting with polyvinyl alcohol (PVA). The results of powder X-ray diffraction showed a mixed-phase structure and the microscopical characterization technology revealed the formation process with the addition of PVA. As a structure inducer, the PVA molecules played a vital role in the formation of phase structure. The as-obtained Eu3+-doped bismuth molybdates were also characterized by using different spectroscopic techniques including FTIR and photoluminescence (PL). The results show that doping concentration, PVA addition and calcination temperature affect photoluminescence properties remarkably.

Endohedral fullerenes contaning transition-metal clusters

NASA Astrophysics Data System (ADS)

Bhusal, Shusil; Basurto, Luis; Zope, Rajendra; Baruah, Tunna

We report detailed investigation of structural, electronic, and spectroscopic properties of VSc2N-containing fullerenes in the size range C68 - C96. First, the candidate structures of the ground state are obtained using a systematic approach in which a large number of isomers of endohedral fullerenes were screened for their energetic stability. Stability of some of the most promising isomers were further studied using density functional theory at the all-electron level using large polarized Gaussian basis sets. The effect of the V doping is examined on the structure, spin states and the magnetic properties of the endohedral fullerenes. De-SC0002168, NSF-DMR 125302, DE-SC0006818.

Electronic structure properties of UO2 as a Mott insulator

NASA Astrophysics Data System (ADS)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

Multi-scale structural analysis of gas diffusion layers

NASA Astrophysics Data System (ADS)

Göbel, Martin; Godehardt, Michael; Schladitz, Katja

2017-07-01

The macroscopic properties of materials are strongly determined by their micro structure. Here, transport properties of gas diffusion layers (GDL) for fuel cells are considered. In order to simulate flow and thermal properties, detailed micro structural information is essential. 3D images obtained by high-resolution computed tomography using synchrotron radiation and scanning electron microscopy (SEM) combined with focused ion beam (FIB) serial slicing were used. A recent method for reconstruction of porous structures from FIB-SEM images and sophisticated morphological image transformations were applied to segment the solid structural components. The essential algorithmic steps for segmenting the different components in the tomographic data-sets are described and discussed. In this paper, two types of GDL, based on a non-woven substrate layer and a paper substrate layer were considered, respectively. More than three components are separated within the synchrotron radiation computed tomography data. That is, fiber system, polytetrafluoroethylene (PTFE) binder/impregnation, micro porous layer (MPL), inclusions within the latter, and pore space are segmented. The usage of the thus derived 3D structure data in different simulation applications can be demonstrated. Simulations of macroscopic properties such as thermal conductivity, depending on the flooding state of the GDL are possible.

Theoretical and experimental studies of electronic, optical and luminescent properties for Tb-based garnet materials

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Zhang, Haotian; Dou, Renqin; Liu, Wenpeng; Sun, Dunlu; Zhang, Qingli

2018-07-01

Terbium-aluminum (Tb3Al5O12: TAG) as well as Terbium-scandium-aluminum (Tb3Sc2Al3O12: TSAG) garnet materials have attracted tremendous attention around the world owing to their multifunctional applications. However, the electronic structure, optical and luminescent properties for TAG and TSAG are still requiring elucidation. To solve these intriguing problems, firstly, a systematic theoretical calculation based on the density functional theory methods were carried out on them and their electronic structure and optical properties were obtained. The calculated results indicating that both TAG and TSAG belongs to direct band gap materials category with band gap of 4.46 and 4.05 eV, respectively. Secondly, we compared the calculated results with the experimental results (including band gap, refractive index and reflectivity) and found that they were in good coincident. Lastly, we investigated the luminescence properties of TSAG and evaluated its probability for using as visible phosphor and laser matrix. In addition, a Judd-Ofelt theory calculation was performed on TSAG to reveal the radioactive transition of Tb-4f configuration and the three Judd-Ofelt intense parameters were obtained to be 4.47, 1.37 and 4.23 × 10-20 cm2, respectively. All of the obtained results can provide an essential understanding of TAG and TSAG garnet materials and also useful for the further exploration of them.

Microcomputed tomography and microfinite element modeling for evaluating polymer scaffolds architecture and their mechanical properties.

PubMed

Alberich-Bayarri, Angel; Moratal, David; Ivirico, Jorge L Escobar; Rodríguez Hernández, José C; Vallés-Lluch, Ana; Martí-Bonmatí, Luis; Estellés, Jorge Más; Mano, Joao F; Pradas, Manuel Monleón; Ribelles, José L Gómez; Salmerón-Sánchez, Manuel

2009-10-01

Detailed knowledge of the porous architecture of synthetic scaffolds for tissue engineering, their mechanical properties, and their interrelationship was obtained in a nondestructive manner. Image analysis of microcomputed tomography (microCT) sections of different scaffolds was done. The three-dimensional (3D) reconstruction of the scaffold allows one to quantify scaffold porosity, including pore size, pore distribution, and struts' thickness. The porous morphology and porosity as calculated from microCT by image analysis agrees with that obtained experimentally by scanning electron microscopy and physically measured porosity, respectively. Furthermore, the mechanical properties of the scaffold were evaluated by making use of finite element modeling (FEM) in which the compression stress-strain test is simulated on the 3D structure reconstructed from the microCT sections. Elastic modulus as calculated from FEM is in agreement with those obtained from the stress-strain experimental test. The method was applied on qualitatively different porous structures (interconnected channels and spheres) with different chemical compositions (that lead to different elastic modulus of the base material) suitable for tissue regeneration. The elastic properties of the constructs are explained on the basis of the FEM model that supports the main mechanical conclusion of the experimental results: the elastic modulus does not depend on the geometric characteristics of the pore (pore size, interconnection throat size) but only on the total porosity of the scaffold. (c) 2009 Wiley Periodicals, Inc.

Sensing of fluid viscoelasticity from piezoelectric actuation of cantilever flexural vibration

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

Park, Jeongwon; Jeong, Seongbin; Kim, Seung Joon

2015-01-15

An experimental method is proposed to measure the rheological properties of fluids. The effects of fluids on the vibration actuated by piezoelectric patches were analyzed and used in measuring viscoelastic properties. Fluid-structure interactions induced changes in the beam vibration properties and frequency-dependent variations of the complex wavenumber of the beam structure were used in monitoring these changes. To account for the effects of fluid-structure interaction, fluids were modelled as a simple viscoelastic support at one end of the beam. The measured properties were the fluid’s dynamic shear modulus and loss tangent. Using the proposed method, the rheological properties of variousmore » non-Newtonian fluids were measured. The frequency range for which reliable viscoelasticity results could be obtained was 10–400 Hz. Viscosity standard fluids were tested to verify the accuracy of the proposed method, and the results agreed well with the manufacturer’s reported values. The simple proposed laboratory setup for measurements was flexible so that the frequency ranges of data acquisition were adjustable by changing the beam’s mechanical properties.« less

Parametric modelling design applied to weft knitted surfaces and its effects in their physical properties

NASA Astrophysics Data System (ADS)

Oliveira, N. P.; Maciel, L.; Catarino, A. P.; Rocha, A. M.

2017-10-01

This work proposes the creation of models of surfaces using a parametric computer modelling software to obtain three-dimensional structures in weft knitted fabrics produced on single needle system machines. Digital prototyping, another feature of digital modelling software, was also explored in three-dimensional drawings generated using the Rhinoceros software. With this approach, different 3D structures were developed and produced. Physical characterization tests were then performed on the resulting 3D weft knitted structures to assess their ability to promote comfort. From the obtained results, it is apparent that the developed structures have potential for application in different market segments, such as clothing and interior textiles.

First-principles study of the structure properties of Al(111)/6H-SiC(0001) interfaces

NASA Astrophysics Data System (ADS)

Wu, Qingjie; Xie, Jingpei; Wang, Changqing; Li, Liben; Wang, Aiqin; Mao, Aixia

2018-04-01

This paper presents a systematic study on the energetic and electronic structure of the Al(111)/6H-SiC(0001) interfaces by using first-principles calculation with density functional theory (DFT). There are all three situations for no-vacuum layer of Al/SiC superlattics, and two cases of C-terminated and Si-terminated interfaces are compared and analyzed. Through the density of states analysis, the initial information of interface combination is obtained. Then the supercells are stretched vertically along the z-axis, and the fracture of the interface is obtained, and it is pointed out that C-terminated SiC and Al interfaces have a better binding property. And, the fracture positions of C-terminated and Si-terminated interfaces are different in the process of stretching. Then, the distance variation in the process of stretching, the charge density differences, and the distribution of the electrons near the interface are analyzed. Al these work makes the specific reasons for the interface fracture are obtained at last.

Transport properties of liquid metal hydrogen under high pressures

NASA Technical Reports Server (NTRS)

Brown, R. C.; March, N. H.

1972-01-01

A theory is developed for the compressibility and transport properties of liquid metallic hydrogen, near to its melting point and under high pressure. The interionic force law is assumed to be of the screened Coulomb type, because hydrogen has no core electrons. The random phase approximation is used to obtain the structure factor S(k) of the system in terms of the Fourier transform of this force law. The long wavelenth limit of the structure factor S(o) is related to the compressibility, which is much lower than that of alkali metals at their melting points. The diffusion constant at the melting point is obtained in terms of the Debye frequency, using a frequency spectrum analogous with the phonon spectrum of a solid. A similar argument is used to obtain the combined shear and bulk viscosities, but these depend also on S(o). The transport coefficients are found to be about the same size as those of alkali metals at their melting points.

Morphology-controlled synthesis of α-Fe 2O 3 nanostructures with magnetic property and excellent electrocatalytic activity for H 2O 2

NASA Astrophysics Data System (ADS)

Li, Xiyan; Lei, Yongqian; Li, Xiaona; Song, Shuyan; Wang, Cheng; Zhang, Hongjie

2011-12-01

α-Fe 2O 3 nanocrystals (NCs) with different morphologies are successfully synthesized via a facile template-free hydrothermal route. By simply changing the volume ratio of ethanol to water, we obtained three different α-Fe 2O 3 nanostructures of rhombohedra, truncated rhombohedra and hexagonal sheet. The morphologies and structures of the as-obtained products have been confirmed by varieties of characterizations such as X-ray diffraction (XRD), X-ray photoelectron spectrometry (XPS), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The influences of the experimental conditions, such as the amount of NaOH and reaction temperature on the morphologies of the as-prepared α-Fe 2O 3 NCs, have been well investigated. Additionally, magnetic investigations show that the as-obtained α-Fe 2O 3 nanostructures show structure-dependent magnetic properties. Furthermore, the electrochemical experiments indicate that the as-prepared α-Fe 2O 3 hexagonal sheets exhibit strong electrocatalytic reduction activity for H 2O 2.

Thermoelectric properties of bismuth telluride nanoplate thin films determined using combined infrared spectroscopy and first-principles calculation

NASA Astrophysics Data System (ADS)

Wada, Kodai; Tomita, Koji; Takashiri, Masayuki

2018-06-01

The thermoelectric properties of bismuth telluride (Bi2Te3) nanoplate thin films were estimated using combined infrared spectroscopy and first-principles calculation, followed by comparing the estimated properties with those obtained using the standard electrical probing method. Hexagonal single-crystalline Bi2Te3 nanoplates were first prepared using solvothermal synthesis, followed by preparing Bi2Te3 nanoplate thin films using the drop-casting technique. The nanoplates were joined by thermally annealing them at 250 °C in Ar (95%)–H2 (5%) gas (atmospheric pressure). The electronic transport properties were estimated by infrared spectroscopy using the Drude model, with the effective mass being determined from the band structure using first-principles calculations based on the density functional theory. The electrical conductivity and Seebeck coefficient obtained using the combined analysis were higher than those obtained using the standard electrical probing method, probably because the contact resistance between the nanoplates was excluded from the estimation procedure of the combined analysis method.

Changes in geometrical and biomechanical properties of immature male and female rat tibia

NASA Technical Reports Server (NTRS)

Zernicke, Ronald F.; Hou, Jack C.-H.; Vailas, Arthur C.; Nishimoto, Mitchell; Patel, Sanjay

1990-01-01

The differences in the geometry and mechanical properties of immature male and female rat tibiae were detailed in order to provide comparative data for spaceflight, exercise, or disease experiments that use immature rats as an animal model. The experiment focuses on the particularly rapid period of growth that occurs in the Sprague-Dawley rat between 40 and 60 d of age. Tibial length and middiaphysical cross-sectional data were analyzed for eight different groups of rats according to age and sex, and tibial mechanical properties were obtained via three-point bending tests to failure. Results indicate that, during the 15 d period of rapid growth, changes in rat tibial geometry are more important than changes in bone material properties for influencing the mechanical properties of the tibia. Male tibiae changed primarily in structural properties, while in the female rats major changes in mechanical properties of the tibia were only attributable to changes in the structural properties of the bone.

Atomic scale structure and chemistry of interfaces by Z-contrast imaging and electron energy loss spectroscopy in the STEM

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

McGibbon, M.M.; Browning, N.D.; Chisholm, M.F.

The macroscopic properties of many materials are controlled by the structure and chemistry at the grain boundaries. A basic understanding of the structure-property relationship requires a technique which probes both composition and chemical bonding on an atomic scale. The high-resolution Z-contrast imaging technique in the scanning transmission electron microscope (STEM) forms an incoherent image in which changes in atomic structure and composition can be interpreted intuitively. This direct image allows the electron probe to be positioned over individual atomic columns for parallel detection electron energy loss spectroscopy (PEELS) at a spatial resolution approaching 0.22nm. The bonding information which can bemore » obtained from the fine structure within the PEELS edges can then be used in conjunction with the Z-contrast images to determine the structure at the grain boundary. In this paper we present 3 examples of correlations between the structural, chemical and electronic properties at materials interfaces in metal-semiconductor systems, superconducting and ferroelectric materials.« less

Fundamental Study on the Development of Structural Lightweight Concrete by Using Normal Coarse Aggregate and Foaming Agent

PubMed Central

Lee, Han-Seung; Ismail, Mohamed A.; Woo, Young-Je; Min, Tae-Beom; Choi, Hyun-Kook

2014-01-01

Structural lightweight concrete (SLWC) has superior properties that allow the optimization of super tall structure systems for the process of design. Because of the limited supply of lightweight aggregates in Korea, the development of structural lightweight concrete without lightweight aggregates is needed. The physical and mechanical properties of specimens that were cast using normal coarse aggregates and different mixing ratios of foaming agent to evaluate the possibility of creating structural lightweight concrete were investigated. The results show that the density of SLWC decreases as the dosage of foaming agent increases up to a dosage of 0.6%, as observed by SEM. It was also observed that the foaming agent induced well separated pores, and that the size of the pores ranged from 50 to 100 μm. Based on the porosity of concrete specimens with foaming agent, compressive strength values of structural lightweight foam concrete (SLWFC) were obtained. It was also found that the estimated values from proposed equations for compressive strength and modulus of elasticity of SLWFC, and values obtained by actual measurements were in good agreement. Thus, this study confirms that new structural lightweight concrete using normal coarse aggregates and foaming agent can be developed successfully. PMID:28788691

The structural and electronic properties of amorphous HgCdTe from first-principles calculations

NASA Astrophysics Data System (ADS)

Zhao, Huxian; Chen, Xiaoshuang; Lu, Jianping; Shu, Haibo; Lu, Wei

2014-01-01

Amorphous mercury cadmium telluride (a-MCT) model structures, with x being 0.125 and 0.25, are obtained from first-principles calculations. We generate initial structures by computation alchemy method. It is found that most atoms in the network of amorphous structures tend to be fourfold and form tetrahedral structures, implying that the chemical ordered continuous random network with some coordination defects is the ideal structure for a-MCT. The electronic structure is also concerned. The gap is found to be 0.30 and 0.26 eV for a-Hg0.875Cd0.125Te and a-Hg0.75Cd0.25Te model structures, independent of the composition. By comparing with the properties of crystalline MCT with the same composition, we observe a blue-shift of energy band gap. The localization of tail states and its atomic origin are also discussed.

Structural materials from lunar simulants through thermal liquefaction

NASA Technical Reports Server (NTRS)

Desai, Chandra S.; Girdner, Kirsten

1992-01-01

Thermal liquefaction that allows development of intermediate ceramic composites from a lunar simulant with various admixtures is used to develop structural materials for construction on the moon. Bending and compressive properties of resulting composites are obtained from laboratory tests and evaluated with respect to the use of three different types and fibers.

Photoanisotropic properties of luminescence media for polarization holography based on new-type dyes

NASA Astrophysics Data System (ADS)

Shaverdova, V. G.; Petrova, S. S.; Purtseladze, A. L.; Tarasashvili, V. I.; Obolashvili, N. Z.

2017-09-01

The luminescence polarization properties of new recording media obtained by directed synthesis—disulfochlorides of luminescent dyes (homologues of 1,7-diamino-3,9-dihydrodibenzo-[1,2,3de:4,5,6- d'e']diquinoline-2.8-dione (1,5-diaminoanthradipyridone) series), with the general structure (ClSO2)2-1,5-di-AAP-di-R—are investigated. Polarized photoluminescence spectra are recorded, and spectral dependences of the degree of anisotropy of phosphor on its chemical structure at different acidities of the medium are plotted.

Highly efficient birefringent quarter-wave plate based on all-dielectric metasurface and graphene

NASA Astrophysics Data System (ADS)

Owiti, Edgar O.; Yang, Hanning; Liu, Peng; Ominde, Calvine F.; Sun, Xiudong

2018-07-01

All-dielectric metasurfaces offer remarkable properties including high efficiency and flexible control of the optical response. However, extreme, narrow bandwidth is a limitation that lowers applicability of these structures in photonic sensing applications. In this work, we numerically design and propose a switchable quarter-wave plate by hybridizing an all-dielectric metasurface with graphene. By using a single layer of graphene between a highly refractive index silicon and a silica substrate, the transmissive resonance is enhanced and broadened. Additionally, integrating graphene with silicon effectively modulates the Q-factor and the trapped magnetic modes in the silicon. A stable birefringence output is obtained and manipulated through the structure dimensions and the Fermi energy of graphene. A 95% polarization conversion ratio is achieved through converting linearly polarized light into circularly polarized light, and a 96% ellipticity ratio is obtained at the resonance wavelength. The structure is compact and has an ultrathin design thickness of 0 . 1 λ, in the telecommunication region. The above properties are essential for integration into photonic sensing devices and the structure has potential for compatibility with the CMOS devices.

Advances in Ultra High Temperature Ceramics for Hot Structures

NASA Astrophysics Data System (ADS)

Scatteia, Luigi; Monteverde, Federico; Alfano, Davide; Cantoni, Stefania

The objective of this paper is to describe the current state of the art of the research on Ultra High Temperature Ceramic materials with particular reference to their space applications, and also to report on the activities performed on UHTC in the past decade by the Italian Aerospace Research Centre in the specific technological field of structural thermal protection systems. Within several internal research project, various UHTC composition, mainly based upon Zirconium Diboride and Hafnium Diboride with added secondary phases and sintering aid were examined characterized in their mechanical properties and oxidation resistance. Two main composition were selected as the most promising for hot structure manufacturing: these materials were extensively characterized in order to obtain a comprehensive database of properties to feed the thermomechanical design of prototype hot structures. Technological demonstrators were manufactured by hot pressing followed by further fine machining with Electrical Discharge methods, and then tested at high temperature for long times in a plasma torch facility. The main outstanding results obtained are discussed in this paper. Future outlooks related to the UHTC technology and its further development are also provided.

Investigation of Mechanism of Action of Modifying Admixtures Based on Products of Petrochemical Synthesis on Concrete Structure

NASA Astrophysics Data System (ADS)

Tukhareli, V. D.; Tukhareli, A. V.; Cherednichenko, T. F.

2017-11-01

The creation of composite materials for generating structural elements with the desired properties has always been and still remains relevant. The basis of a modern concrete technology is the creation of a high-quality artificial stone characterized by low defectiveness and structure stability. Improving the quality of concrete compositions can be achieved by using chemical admixtures from local raw materials which is a very promising task of modern materials’ science for creation of a new generation of concretes. The new generation concretes are high-tech, high-quality, multicomponent concrete mixes and compositions with admixtures that preserve the required properties in service under all operating conditions. The growing complexity of concrete caused by systemic effects that allow you to control the structure formation at all stages of the technology ensures the obtaining of composites with "directional" quality, compositions, structure and properties. The possibility to use the organic fraction of oil refining as a multifunctional hydrophobic-plasticizing admixture in the effective cement concrete is examined.

Global Properties of Fully Convective Accretion Disks from Local Simulations

NASA Astrophysics Data System (ADS)

Bodo, G.; Cattaneo, F.; Mignone, A.; Ponzo, F.; Rossi, P.

2015-08-01

We present an approach to deriving global properties of accretion disks from the knowledge of local solutions derived from numerical simulations based on the shearing box approximation. The approach consists of a two-step procedure. First, a local solution valid for all values of the disk height is constructed by piecing together an interior solution obtained numerically with an analytical exterior radiative solution. The matching is obtained by assuming hydrostatic balance and radiative equilibrium. Although in principle the procedure can be carried out in general, it simplifies considerably when the interior solution is fully convective. In these cases, the construction is analogous to the derivation of the Hayashi tracks for protostars. The second step consists of piecing together the local solutions at different radii to obtain a global solution. Here we use the symmetry of the solutions with respect to the defining dimensionless numbers—in a way similar to the use of homology relations in stellar structure theory—to obtain the scaling properties of the various disk quantities with radius.

Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Oreshonkov, A. S.; Roginskii, E. M.; Krylov, A. S.; Ershov, A. A.; Voronov, V. N.

2018-06-01

Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm‑1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

Composite materials obtained by the ion-plasma sputtering of metal compound coatings on polymer films

NASA Astrophysics Data System (ADS)

Khlebnikov, Nikolai; Polyakov, Evgenii; Borisov, Sergei; Barashev, Nikolai; Biramov, Emir; Maltceva, Anastasia; Vereshchagin, Artem; Khartov, Stas; Voronin, Anton

2016-01-01

In this article, the principle and examples composite materials obtained by deposition of metal compound coatings on polymer film substrates by the ion-plasma sputtering method are presented. A synergistic effect is to obtain the materials with structural properties of the polymer substrate and the surface properties of the metal deposited coatings. The technology of sputtering of TiN coatings of various thicknesses on polyethylene terephthalate films is discussed. The obtained composites are characterized by X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), atomic force microscopy (AFM), and scanning tunneling microscopy (STM) is shown. The examples of application of this method, such as receiving nanocomposite track membranes and flexible transparent electrodes, are considered.

Psychometric properties of the Brief Symptom Inventory-18 in a Spanish breast cancer sample.

PubMed

Galdón, Ma José; Durá, Estrella; Andreu, Yolanda; Ferrando, Maite; Murgui, Sergio; Pérez, Sandra; Ibañez, Elena

2008-12-01

The objective of this work was to study the psychometric and structural properties of the Brief Symptom Inventory-18 (BSI-18) in a sample of breast cancer patients (N=175). Confirmatory factor analyses were conducted. Two models were tested: the theoretical model with the original structure (three-dimensional), and the empirical model (a four-factor structure) obtained through exploratory factor analysis initially performed by the authors of the BSI-18. The eligible structure was the original proposal consisting of three dimensions: somatization, depression, and anxiety scores. These measures also showed good internal consistency. The results of this study support the reliability and structural validity of the BSI-18 as a standardized instrument for screening purposes in breast cancer patients, with the added benefits of simplicity and ease of application.

Mechanical properties of multifunctional structure with viscoelastic components based on FVE model

NASA Astrophysics Data System (ADS)

Hao, Dong; Zhang, Lin; Yu, Jing; Mao, Daiyong

2018-02-01

Based on the models of Lion and Kardelky (2004) and Hofer and Lion (2009), a finite viscoelastic (FVE) constitutive model, considering the predeformation-, frequency- and amplitude-dependent properties, has been proposed in our earlier paper [1]. FVE model is applied to investigating the dynamic characteristics of the multifunctional structure with the viscoelastic components. Combing FVE model with the finite element theory, the dynamic model of the multifunctional structure could be obtained. Additionally, the parametric identification and the experimental verification are also given via the frequency-sweep tests. The results show that the computational data agree well with the experimental data. FVE model has made a success of expressing the dynamic characteristics of the viscoelastic materials utilized in the multifunctional structure. The multifunctional structure technology has been verified by in-orbit experiments.

Novel biosynthesis of Ag-hydroxyapatite: Structural and spectroscopic characterization

NASA Astrophysics Data System (ADS)

Ruíz-Baltazar, Álvaro de Jesús; Reyes-López, Simón Yobanny; Silva-Holguin, Pamela Nair; Larrañaga, Daniel; Estévez, Miriam; Pérez, Ramiro

2018-06-01

Silver-doped hydroxyapatite (Ag-HAP) was obtained by green synthesis route. The dopant silver nanoparticles (AgNPs) were obtained by biosynthesis based on Melissa officinalis extract. This research is focused on the characterization and the use of the nontoxic and environment-friendly Ag-HAP nanocomposite. The structural and morphological characterization of Ag-HAP nanocomposite was carried out by scanning electron microscopy (SEM), X-ray diffraction, Fourier-transform infrared (FT-IR) and Raman spectroscopy. The obtained nanoparticles exhibited a great interaction with the HAP matrix, performing an Ag-HAP nanocomposite. Changes in the structure of the Ag-HAP nanocomposite were corroborated by the different characterization techniques. Additionally, a homogeneous distribution of the AgNPs on the HAP structure was observed. The heterogeneous nucleation process employed to doping the HAP, offer a functional route to obtain a green composite with potentials applications in multiple fields, such as tissue engineering, bone repair as well as protein. These properties can be evaluated in subsequent studies.

Microwave corrosion detection using open ended rectangular waveguide sensors

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

Qaddoumi, N.; Handjojo, L.; Bigelow, T.

The use of microwave and millimeter wave nondestructive testing methods utilizing open ended rectangular waveguide sensors has shown great potential for detecting minute thickness variations in laminate structures, in particular those backed by a conducting plate. Slight variations in the dielectric properties of materials may also be detected using a set of optimal parameters which include the standoff distance and the frequency of operation. In a recent investigation, on detecting rust under paint, the dielectric properties of rust were assumed to be similar to those of Fe{sub 2}O{sub 3} powder. These values were used in an electromagnetic model that simulatesmore » the interaction of fields radiated by a rectangular waveguide aperture with layered structures to obtain optimal parameters. The dielectric properties of Fe{sub 2}O{sub 3} were measured to be very similar to the properties of paint. Nevertheless, the presence of a simulated Fe{sub 2}O{sub 3} layer under a paint layer was detected. In this paper the dielectric properties of several different rust samples from different environments are measured. The measurements indicate that the nature of real rust is quite diverse and is different from Fe{sub 2}O{sub 3} and paint, indicating that the presence of rust under paint can be easily detected. The same electromagnetic model is also used (with the newly measured dielectric properties of real rust) to obtain an optimal standoff distance at a frequency of 24 GHz. The results indicate that variations in the magnitude as well as the phase of the reflection coefficient can be used to obtain information about the presence of rust. An experimental investigation on detecting the presence of very thin rust layers (2.5--5 x 10{sup {minus}2} mm [09--2.0 x 10{sup {minus}3} in.]) using an open ended rectangular waveguide probe is also conducted. Microwave images of rusted specimens, obtained at 24 GHz, are also presented.« less

Characterization of the Acoustic Radiation Properties of Laminated and Sandwich Composite Panels in Thermal Environment

NASA Astrophysics Data System (ADS)

Sharma, Nitin; Ranjan Mahapatra, Trupti; Panda, Subrata Kumar; Sahu, Pruthwiraj

2018-03-01

In this article, the acoustic radiation characteristics of laminated and sandwich composite spherical panels subjected to harmonic point excitation under thermal environment are investigated. The finite element (FE) simulation model of the vibrating panel structure is developed in ANSYS using ANSYS parametric design language (APDL) code. Initially, the critical buckling temperatures of the considered structures are obtained and the temperature loads are assorted accordingly. Then, the modal analysis of the thermally stressed panels is performed and the thermo-elastic free vibration responses so obtained are validated with the benchmark solutions. Subsequently, an indirect boundary element (BE) method is utilized to conduct a coupled FE-BE analysis to compute the sound radiation properties of panel structure. The agreement of the present sound power responses with the existing results available in the published literature establishes the validity of the proposed scheme. Finally, the current standardised scheme is extended to solve several numerical examples to bring out the influence of various parameters on the thermo-acoustic characteristics of laminated composite panels.

Controlled fabrication of PANI/CNF hybrid films: molecular interaction induced various micromorphologies and electrochemical properties.

PubMed

Xu, Guiheng; Xu, Dongdong; Zhang, Jianan; Wang, Kaixi; Chen, Zhimin; Chen, Jiafu; Xu, Qun

2013-12-01

In this paper, a facile and efficient method is reported to prepare polyaniline/carbon nanofiber (PANI/CNF) hybrid films by in situ chemical polymerization of aniline. The various morphologies and microstructures of PANI/CNF hybrid films can be controlled by adjusting the concentration of aniline and different acids as the protonation reagent, and the formation mechanism is illustrated in this study. The surface morphologies and chemical structure of the PANI/CNF hybrid films are characterized by scanning electron microscope (SEM), transmission electron microscope (TEM), water contact angle (CA), FT-IR, Raman, and UV-vis spectrophotometers. The different morphology of uniformly coated, twist-tangled, and needle-like PANI built on CNF films are obtained by using HCl, H2SO4, and HClO4 as protonation reagent and the obtained hybrid films are labeled as PANI/CNF-f1, PANI/CNF-f2, and PANI/CNF-f3, respectively. We demonstrated that the different protonation reagent has the determined effect on the surface properties of the obtained hybrid films that can transfer from hydrophilic to hydrophobic. Besides, the various morphologies of PANI play an important role in their electrochemical properties. PANI/CNF-f3 exhibits higher specific capacitance and better stability than that of the PANI/CNF-f1 and PANI/CNF-f2. Considering its unique needle-like structure, this work is a proof of concept that micro-structure and morphology can determine the macro-properties. And this study supplies a facile method to fabricate PANI/CNF hybrid films that can be used as electrode materials in supercapacitors. Copyright © 2013 Elsevier Inc. All rights reserved.

The research of structure and mechanical properties of superhard electro-spark coatings for hardwearing mining tools

NASA Astrophysics Data System (ADS)

Bajin, P. A.; Chijikov, A. P.; Leybo, D. V.; Chuprunov, K. O.; Yudin, A. G.; Alymov, M. A.; Kuznetsov, D. V.

2016-01-01

The development of low cost and hardwearing mining tools is one of the most important areas in mining industry. It is especially important for technologies of rare and rare earth metals mining due to high hardness of related ores. Coatings for electrodes, produced by extrusion of self-propagating high temperature synthesis (SHS) products from hard-alloyed materials with nanosized structure, for further application in processes of electrospark alloying and deposition were studied in this work. The results of microstructure and properties of deposited layers, interaction of support with SHS produced electrodes, comparison of frictional properties of obtained materials as well as some industrial testing results are presented in this work.

Structural and electrical characterization of ultra-thin SrTiO3 tunnel barriers grown over YBa2Cu3O7 electrodes for the development of high Tc Josephson junctions.

PubMed

Félix, L Avilés; Sirena, M; Guzmán, L A Agüero; Sutter, J González; Vargas, S Pons; Steren, L B; Bernard, R; Trastoy, J; Villegas, J E; Briático, J; Bergeal, N; Lesueur, J; Faini, G

2012-12-14

The transport properties of ultra-thin SrTiO(3) (STO) layers grown over YBa(2)Cu(3)O(7) electrodes were studied by conductive atomic force microscopy at the nano-scale. A very good control of the barrier thickness was achieved during the deposition process. A phenomenological approach was used to obtain critical parameters regarding the structural and electrical properties of the system. The STO layers present an energy barrier of 0.9 eV and an attenuation length of 0.23 nm, indicating very good insulating properties for the development of high-quality Josephson junctions.

Structure and magnetic properties of Co-Ni-Mn alloy coatings (part 2)

NASA Astrophysics Data System (ADS)

Schmidt, V. V.; Zhikhareva, I. G.; Smirnova, N. V.; Shchipanov, V. P.

2018-03-01

Using the method of high-frequency alternating current (HFAC), based on the preliminary model forecasting of the ratio of metal ions in the electrolyte and the phase composition of the coating, Co-Ni-Mn alloy precipitates with the specified magnetic properties are obtained. It is shown that precipitation with a hexagonal close-packed α-Co phase has the highest coercive force. The presence of a free phase in a small amount (2.1 - 2.6% of weight) of Mn increases the ferromagnetic properties of films due to the domain structures with a poorly defecting α-Mn crystal lattice. The adjustable amount of the amorphous Co(OH)2 phase provides the nanostructure dimensions of the crystals.

Synthesis and characterization of Graphene oxide/Zinc oxide nanorods sandwich structure

NASA Astrophysics Data System (ADS)

Boukhoubza, I.; Khenfouch, M.; Achehboune, M.; Mouthudi, B.; Zorkani, I.; Jorio, A.

2018-03-01

Graphene-ZnO nanostructures composite materials have been used as very efficient candidates for various optoelectronic applications. Nowadays, the composite structure formation of ZnO nanostructures with graphene or graphene oxide is a novel, cost effective and efficient approach to control the morphology, surface defect states, band gap of ZnO nanocrystals. In this paper, we have prepared ZnO nanorods between two layers graphene oxide (GO/ZnO NRs/GO) via a simple hydrothermal method. Their morphology, structural and optical properties have been investigated. The obtained results of our composites GO/ZnO NRs/GO presented here showing an enhancement in the structural and optical properties. Thus may hold great promise to the development of the optoelectronic devices.

Syntheses, structures and photoluminescence properties of three M(II)-coordination polymers (M dbnd Zn(II), Mn(II)) based on a pyridine N-oxide bridging ligand

NASA Astrophysics Data System (ADS)

Ren, Xiu-Hui; Wang, Peng; Cheng, Jun-Yan; Dong, Yu-Bin

2018-06-01

Three M(II)-coordination polymers (M dbnd Zn(II), Mn(II)) were synthesized based on a pyridine N-oxide bridging ligand 3,5-bis(4-carboxylphenyl)-pyridine N-oxide (L1). Compounds 1-3 all have novel complicated structures. Compound 1 (Zn(L1)2(H2O)2) and 2 (Zn2(L1)2(H2O)2) are two single crystals obtained in "one pot" and 1 features 1D double chains motif and 2 features 3D network structure. Compound 3 shows 3D network structure with triangular tunnels. The thermogravimetric analyses and photoluminescence properties were also used to investigate the title compounds.

Electronic and magnetic properties of small rhodium clusters

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

Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

2015-04-24

We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework.more » The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.« less

Wood-Polymer composites obtained by gamma irradiation

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

Gago, J.; Lopez, A.; Rodriguez, J.

2007-10-26

In this work we impregnate three Peruvian woods (Calycophy spruceanum Be, Aniba amazonica Meiz and Hura crepitans L) with styrene-polyester resin and methyl methacrylate. The polymerization of the system was promoted by gamma radiation and the experimental optimal condition was obtained with styrene-polyester 1:1 and 15 kGy. The obtained composites show reduced water absorption and better mechanical properties compared to the original wood. The structure of the wood-polymer composites was studied by light microscopy. Water absorption and hardness were also obtained.

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

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

Cation Exchange in Dynamic 3D Porous Magnets: Improvement of the Physical Properties.

PubMed

Grancha, Thais; Acosta, Alvaro; Cano, Joan; Ferrando-Soria, Jesús; Seoane, Beatriz; Gascon, Jorge; Pasán, Jorge; Armentano, Donatella; Pardo, Emilio

2015-11-16

We report two novel three-dimensional porous coordination polymers (PCPs) of formulas Li4{Mn4[Cu2(Me3mpba)2]3}·68H2O (2) and K4{Mn4[Cu2(Me3mpba)2]3}·69H2O (3) obtained-via alkali cation exchange in a single-crystal to single-crystal process-from the earlier reported anionic manganese(II)-copper(II) PCP of formula Na4{Mn4[Cu2(Me3mpba)2]3}·60H2O (1) [Me3mpba(4-) = N,N'-2,4,6-trimethyl-1,3-phenylenebis(oxamate)]. This postsynthetic process succeeds where the direct synthesis in solution from the corresponding building blocks fails and affords significantly more robust PCPs with enhanced magnetic properties [long-range 3D magnetic ordering temperatures for the dehydrated phases (1'-3') of 2.0 (1'), 12.0 (2'), and 20.0 K (3')]. Changes in the adsorptive properties upon postsynthetic exchange suggest that the nature, electrostatic properties, mobility, and location of the cations within the framework are crucial for the enhanced structural stability. Overall, these results further confirm the potential of postsynthetic methods (including cation exchange) to obtain PCPs with novel or enhanced physical properties while maintaining unaltered their open-framework structures.

Perceptual weighting of individual and concurrent cues for sentence intelligibility: Frequency, envelope, and fine structure

PubMed Central

Fogerty, Daniel

2011-01-01

The speech signal may be divided into frequency bands, each containing temporal properties of the envelope and fine structure. For maximal speech understanding, listeners must allocate their perceptual resources to the most informative acoustic properties. Understanding this perceptual weighting is essential for the design of assistive listening devices that need to preserve these important speech cues. This study measured the perceptual weighting of young normal-hearing listeners for the envelope and fine structure in each of three frequency bands for sentence materials. Perceptual weights were obtained under two listening contexts: (1) when each acoustic property was presented individually and (2) when multiple acoustic properties were available concurrently. The processing method was designed to vary the availability of each acoustic property independently by adding noise at different levels. Perceptual weights were determined by correlating a listener’s performance with the availability of each acoustic property on a trial-by-trial basis. Results demonstrated that weights were (1) equal when acoustic properties were presented individually and (2) biased toward envelope and mid-frequency information when multiple properties were available. Results suggest a complex interaction between the available acoustic properties and the listening context in determining how best to allocate perceptual resources when listening to speech in noise. PMID:21361454

Synthesis and characterization of maltose-based amphiphiles as supramolecular hydrogelators.

PubMed

Clemente, María J; Fitremann, Juliette; Mauzac, Monique; Serrano, José L; Oriol, Luis

2011-12-20

Low molecular mass amphiphilic glycolipids have been prepared by linking a maltose polar head and a hydrophobic linear chain either by amidation or copper(I)-catalyzed azide-alkyne [3 + 2] cycloaddition. The liquid crystalline properties of these amphiphilic materials have been characterized. The influence of the chemical structure of these glycolipids on the gelation properties in water has also been studied. Glycolipids obtained by the click coupling of the two components give rise to stable hydrogels at room temperature. The fibrillar structure of supramolecular hydrogels obtained by the self-assembly of these gelators have been characterized by electron microscopy. Fibers showed some torsion, which could be related with a chiral supramolecular arrangement of amphiphiles, as confirmed by circular dichroism (CD). The sol-gel transition temperature was also determined by differential scanning calorimetry (DSC) and NMR. © 2011 American Chemical Society

Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes

PubMed Central

2012-01-01

Background A series of some novel arylazo pyridone dyes was synthesized from the corresponding diazonium salt and 6-hydroxy-4-phenyl-3-cyano-2-pyridone using a classical reaction for the synthesis of the azo compounds. Results The structure of the dyes was confirmed by UV-vis, FT-IR, 1H NMR and 13C NMR spectroscopic techniques and elemental analysis. The solvatochromic behavior of the dyes was evaluated with respect to their visible absorption properties in various solvents. Conclusions The azo-hydrazone tautomeric equilibration was found to depend on the substituents as well as on the solvent. The geometry data of the investigated dyes were obtained using DFT quantum-chemical calculations. The obtained calculational results are in very good agreement with the experimental data. PMID:22824496

Strong enhancement effect of silver nanowires on fluorescent property of Eu3+-ligand complexes and desired fluorescent iPP composite materials

NASA Astrophysics Data System (ADS)

Zhang, Yu; Wang, Xinzhi; Tang, Jianguo; Wang, Wei; Wang, Jinping; Belfiore, Laurence A.

2017-04-01

In this contribution, we obtained the strong enhancement effect of silver nanowires(AgNWs) on fluorescent property of Eu3+-antenna complexes through the function of the surface plasmon resonance(SPR) effect. The key structural characteristics are: (1) AgNWs are covered by the Eu3+-ligand complex and spaced by SiO2 nano-layer between AgNWs and Eu3+-ligand complex (this structure is marked as AgNWs@SiO2@EuTP), and (2) AgNWs as nano-material with large ratio of length to diameter show their good dispersion and processability in isotactic polypropylene (iPP). We obtained the important data about the optimal spacer thickness of SiO2 is 15 nm that was not found in previous publications. The enhanced intensity of fluorescence of EuTP by AgNWs in AgNWs@SiO2@EuTP is 9 times compared with that of EuTP. All of these outstanding properties and fine structures were characterized by TEM, FT-IR, XRD, and fluorescence spectrophotometer. On the other hand, the desired fluorescent iPP composite material was obtained through blending AgNWs@SiO2@EuTP into iPP host. Very importantly, the enhancement effect of AgNWs on EuTP fluorescence in AgNWs@SiO2@EuTP is refrained from the quenching caused by host polymer of iPP.

Structural analysis of gluten-free doughs by fractional rheological model

NASA Astrophysics Data System (ADS)

Orczykowska, Magdalena; Dziubiński, Marek; Owczarz, Piotr

2015-02-01

This study examines the effects of various components of tested gluten-free doughs, such as corn starch, amaranth flour, pea protein isolate, and cellulose in the form of plantain fibers on rheological properties of such doughs. The rheological properties of gluten-free doughs were assessed by using the rheological fractional standard linear solid model (FSLSM). Parameter analysis of the Maxwell-Wiechert fractional derivative rheological model allows to state that gluten-free doughs present a typical behavior of viscoelastic quasi-solid bodies. We obtained the contribution dependence of each component used in preparations of gluten-free doughs (either hard-gel or soft-gel structure). The complicate analysis of the mechanical structure of gluten-free dough was done by applying the FSLSM to explain quite precisely the effects of individual ingredients of the dough on its rheological properties.

Structural, electronic and magnetic properties of metal thiophosphate InPS4

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Nayak, Vikas; Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2017-05-01

The non-centrosymmetric crystal, InPS4, has been investigated by means of density functional theory (DFT). In this paper we have calculated the structural parameters, electronic band structures, density of states plot and magnetic properties using full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation has been solved employing the generalised gradient approximation due to Perdew-Burke-Ernzerhof. The calculations are performed both without spin as well as spin polarized. The results show that InPS4 is an indirect band gap semiconductor with (N-Г) energy gap of 2.32eV (without spin) and 1.86eV in spin up and down channels.The obtained lattice parameters and energy gap agree well with the experimental results. Our reported magnetic moment results show that the property of InPS4is nonmagnetic.

Electronic and optical properties of GaN under pressure: DFT calculations

NASA Astrophysics Data System (ADS)

Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

2017-12-01

Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

Metal–organic coordination architectures of tetrazole heterocycle ligands bearing acetate groups: Synthesis, characterization and magnetic properties

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

Hu, Bo-Wen, E-mail: bowenhu@hit.edu.cn; Zheng, Xiang-Yu; Ding, Cheng

2015-12-15

Two new coordination complexes with tetrazole heterocycle ligands bearing acetate groups, [Co(L){sub 2}]{sub n} (1) and [Co{sub 3}(L){sub 4}(N{sub 3}){sub 2}·2MeOH]{sub n} (2) (L=tetrazole-1-acetate) have been synthesized and structurally characterized. Single crystal structure analysis shows that the cobalt-complex 1 has the 3D 3,6-connected (4{sup 2}.6){sub 2}(4{sup 4}.6{sup 2}.8{sup 8}.10)-ant topology. By introducing azide in this system, complex 2 forms the 2D network containing the [Co{sub 3}] units. And the magnetic properties of 1 and 2 have been studied. - Graphical abstract: The synthesis, crystal structure, and magnetic properties of the new coordination complexes with tetrazole heterocycle ligands bearing acetate groupsmore » are reported. - Highlights: • Two novel Cobalt(II) complexes with tetrazole acetate ligands were synthesized. • The magnetic properties of two complexes were studied. • Azide as co-ligand resulted in different structures and magnetic properties. • The new coordination mode of tetrazole acetate ligand was obtained.« less

Highly optical transparency and thermally stable polyimides containing pyridine and phenyl pendant.

PubMed

Yao, Jianan; Wang, Chunbo; Tian, Chengshuo; Zhao, Xiaogang; Zhou, Hongwei; Wang, Daming; Chen, Chunhai

2017-01-01

In order to obtain highly optical transparency polyimides, two novel aromatic diamine monomers containing pyridine and kinky structures, 1,1-bis[4-(5-amino-2-pyridinoxy)phenyl]diphenylmethane (BAPDBP) and 1,1-bis[4-(5-amino-2-pyridinoxy)phenyl]-1-phenylethane (BAPDAP), were designed and synthesized. Polyimides based on BAPDBP, BAPDAP, 2,2-bis[4-(5-amino-2-pyridinoxy)phenyl]propane (BAPDP) with various commercial dianhydrides were prepared for comparison and structure-property relationships study. The structures of the polyimides were characterized by Fourier transform infrared (FT-IR) spectrometer, wide-angle X-ray diffractograms (XRD) and elemental analysis. Film properties including solubility, optical transparency, water uptake, thermal and mechanical properties were also evaluated. The introduction of pyridine and kinky structure into the backbones that polyimides presented good optical properties with 91-97% transparent at 500 nm and a low cut-off wavelength at 353-398 nm. Moreover, phenyl pendant groups of the polyimides showed high glass transition temperatures ( T g ) in the range of 257-281 °C. These results suggest that the incorporating pyridine, kinky and bulky substituents to polymer backbone can improve the optical transparency effectively without sacrificing the thermal properties.

Nanoscale structural and functional mapping of nacre by scanning probe microscopy techniques

NASA Astrophysics Data System (ADS)

Zhou, Xilong; Miao, Hongchen; Li, Faxin

2013-11-01

Nacre has received great attention due to its nanoscale hierarchical structure and extraordinary mechanical properties. Meanwhile, the nanoscale piezoelectric properties of nacre have also been investigated but the structure-function relationship has never been addressed. In this work, firstly we realized quantitative nanomechanical mapping of nacre of a green abalone using atomic force acoustic microscopy (AFAM). The modulus of the mineral tablets is determined to be ~80 GPa and that of the organic biopolymer no more than 23 GPa, and the organic-inorganic interface width is determined to be about 34 +/- 9 nm. Then, we conducted both AFAM and piezoresponse force microscopy (PFM) mapping in the same scanning area to explore the correlations between the nanomechanical and piezoelectric properties. The PFM testing shows that the organic biopolymer exhibits a significantly stronger piezoresponse than the mineral tablets, and they permeate each other, which is very difficult to reproduce in artificial materials. Finally, the phase hysteresis loops and amplitude butterfly loops were also observed using switching spectroscopy PFM, implying that nacre may also be a bio-ferroelectric material. The obtained nanoscale structural and functional properties of nacre could be very helpful in understanding its deformation mechanism and designing biomimetic materials of extraordinary properties.

Mechanical Properties of a Unidirectional Basalt-Fiber-Reinforced Plastic Under a Loading Simulating Operation Conditions

NASA Astrophysics Data System (ADS)

Lobanov, D. S.; Slovikov, S. V.

2017-01-01

The results of experimental investigations of unidirectional composites based on basalt fibers and different marks of epoxy resins are presented. Uniaxial tensile tests were carried out using a specimen fixation technique simulating the operation conditions of structures. The mechanical properties of the basalt-fiber-reinforced plastics (BFRPs) were determined. The diagrams of loading and deformation of BFRP specimens were obtain. The formulations of the composites with the highest mechanical properties were revealed.

Impact of geometrical properties on permeability and fluid phase distribution in porous media

NASA Astrophysics Data System (ADS)

Lehmann, P.; Berchtold, M.; Ahrenholz, B.; Tölke, J.; Kaestner, A.; Krafczyk, M.; Flühler, H.; Künsch, H. R.

2008-09-01

To predict fluid phase distribution in porous media, the effect of geometric properties on flow processes must be understood. In this study, we analyze the effect of volume, surface, curvature and connectivity (the four Minkowski functionals) on the hydraulic conductivity and the water retention curve. For that purpose, we generated 12 artificial structures with 800 3 voxels (the units of a 3D image) and compared them with a scanned sand sample of the same size. The structures were generated with a Boolean model based on a random distribution of overlapping ellipsoids whose size and shape were chosen to fulfill the criteria of the measured functionals. The pore structure of sand material was mapped with X-rays from synchrotrons. To analyze the effect of geometry on water flow and fluid distribution we carried out three types of analysis: Firstly, we computed geometrical properties like chord length, distance from the solids, pore size distribution and the Minkowski functionals as a function of pore size. Secondly, the fluid phase distribution as a function of the applied pressure was calculated with a morphological pore network model. Thirdly, the permeability was determined using a state-of-the-art lattice-Boltzmann method. For the simulated structure with the true Minkowski functionals the pores were larger and the computed air-entry value of the artificial medium was reduced to 85% of the value obtained from the scanned sample. The computed permeability for the geometry with the four fitted Minkowski functionals was equal to the permeability of the scanned image. The permeability was much more sensitive to the volume and surface than to curvature and connectivity of the medium. We conclude that the Minkowski functionals are not sufficient to characterize the geometrical properties of a porous structure that are relevant for the distribution of two fluid phases. Depending on the procedure to generate artificial structures with predefined Minkowski functionals, structures differing in pore size distribution can be obtained.

Characterization of Metakaolin-Based Geopolymer (Briefing chart)

DTIC Science & Technology

2014-08-31

High Strain Rate Dynamic Characterization of Metakaolin and Fly Ash Bsed Geopolymers for Structural Applications The concrete community has...mechanical properties and microstructure of metakaolin geopolymer , obtain the static properties of metakaolin geopolymer for high strain rate Hopkinson...U.S. Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 Metakaolin, fly ash, geopolymer , characterization, high strain rate

Structural, spectroscopic, and magnetic properties of Eu3+-doped GdVO4 nanocrystals synthesized by a hydrothermal method.

PubMed

Szczeszak, Agata; Grzyb, Tomasz; Śniadecki, Zbigniew; Andrzejewska, Nina; Lis, Stefan; Matczak, Michał; Nowaczyk, Grzegorz; Jurga, Stefan; Idzikowski, Bogdan

2014-12-01

New interesting aspects of the spectroscopic properties, magnetism, and method of synthesis of gadolinium orthovanadates doped with Eu(3+) ions are discussed. Gd(1-x)Eu(x)VO4 (x = 0, 0.05, 0.2) bifunctional luminescent materials with complex magnetic properties were synthesized by a microwave-assisted hydrothermal method. Products were formed in situ without previous precipitation. The crystal structures and morphologies of the obtained nanomaterials were analyzed by X-ray diffraction and transmission and scanning electron microscopy. Crystallographic data were analyzed using Rietveld refinement. The products obtained were nanocrystalline with average grain sizes of 70-80 nm. The qualitative and quantitative elemental composition as well as mapping of the nanocrystals was proved using energy-dispersive X-ray spectroscopy. The spectroscopic properties of red-emitting nanophosphors were characterized by their excitation and emission spectra and luminescence decays. Magnetic measurements were performed by means of vibrating sample magnetometry. GdVO4 and Gd0.8Eu0.2VO4 exhibited paramagnetic behavior with a weak influence of antiferromagnetic couplings between rare-earth ions. In the substituted sample, an additional magnetic contribution connected with the population of low-lying excited states of europium was observed.

Precise Analysis of Microstructural Effects on Mechanical Properties of Cast ADC12 Aluminum Alloy

NASA Astrophysics Data System (ADS)

Okayasu, Mitsuhiro; Takeuchi, Shuhei; Yamamoto, Masaki; Ohfuji, Hiroaki; Ochi, Toshihiro

2015-04-01

The effects of microstructural characteristics (secondary dendrite arm spacing, SDAS) and Si- and Fe-based eutectic structures on the mechanical properties and failure behavior of an Al-Si-Cu alloy are investigated. Cast Al alloy samples are produced using a special continuous-casting technique with which it is easy to control both the sizes of microstructures and the direction of crystal orientation. Dendrite cells appear to grow in the casting direction. There are linear correlations between SDAS and tensile properties (ultimate tensile strength σ UTS, 0.2 pct proof strength σ 0.2, and fracture strain ɛ f). These linear correlations, however, break down, especially for σ UTS vs SDAS and ɛ f vs SDAS, as the eutectic structures become more than 3 μm in diameter, when the strength and ductility ( σ UTS and ɛ f) decrease significantly. For eutectic structures larger than 3 μm, failure is dominated by the brittle eutectic phases, for which SDAS is no longer strongly correlated with σ UTS and ɛ f. In contrast, a linear correlation is obtained between σ 0.2 and SDAS, even for eutectic structures larger than 3 μm, and the eutectic structure does not have a strong effect on yield behavior. This is because failure in the eutectic phases occurs just before final fracture. In situ failure observation during tensile testing is performed using microstructural and lattice characteristics. From the experimental results obtained, models of failure during tensile loading are proposed.

VLBA Observations of Low Luminosity Flat Spectrum Radio Galaxies and BL Lac Objects: Polarisation Properties

NASA Astrophysics Data System (ADS)

Bondi, M.; Dallacasa, D.; Stanghellini, C.; Marchã, M. J. M.

We obtained two-epoch VLBA observations at 5 GHz of a list of radio galaxies drawn from the 200 mJy sample (Marcha et al. 1996). The objects selected for milli-arcsecond scale observations are classified, on the basis of their optical spectroscopic and polarimetric properties, as BL Lac objects, normal weak line radio galaxies, broad line radio galaxies, and transition objects (those with intermediate properties). We present preliminary results on the radio polarization properties, on the milli-arcsecond scale, of objects with different optical properties and discuss structural variations detected from the two epochs.

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

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

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

Microstructure evolution and tensile properties of Zr-2.5wt%Nb pressure tubes processed from billets with different microstructures

NASA Astrophysics Data System (ADS)

Kapoor, K.; Saratchandran, N.; Muralidharan, K.

1999-02-01

Starting with identical ingots, billets having different microstructures were obtained by three different processing methods for fabrication of Zr-2.5wt%Nb pressure tubes. The billets were further processed by hot extrusion and cold Pilger tube reducing to the finished product. Microstructural characterization was done at each stage of processing. The effects of the initial billet microstructure on the intermediate and final microstructure and mechanical property results were determined. It was found that the structure at each stage and the final mechanical properties depend strongly on the initial billet microstructure. The structure at the final stage consists of elongated alpha zirconium grains with a network of metastable beta zirconium phase. Some of this metastable phase transforms into stable beta niobium during thermomechanical processing. Billets with quenched structure resulted in less beta niobium at the final stage. The air cooled billets resulted in a large amount of beta niobium. The tensile properties, especially the percentage elongation, were found to vary for the different methods. Higher percentage elongation was observed for billets having quenched structure. Extrusion and forging did not produce any characteristic differences in the properties. The results were used to select a process flow sheet which yields the desired mechanical properties with suitable microstructure in the final product.

Morphology and physical-chemical properties of celluloses obtained by different methods

NASA Astrophysics Data System (ADS)

Anpilova, A. Yu.; Mastalygina, E. E.; Mikhaylov, I. A.; Popov, A. A.; Kartasheva, Z. S.

2017-12-01

The morphology and structural characteristics of celluloses obtained by different methods were studied. The objects of the investigation are cellulose from pulp source, commercial celluloses produced by sodium and acid hydrolysis, laboratory produced cellulose from bleached birch kraft pulp, and cellulose obtained by thermooxidative catalytic treatment of maple leaves by peroxide. According to a complex analysis of cellulose characteristics, several types of celluloses were offered as modifying additives for polymers.

Space construction base control system

NASA Technical Reports Server (NTRS)

Kaczynski, R. F.

1979-01-01

Several approaches for an attitude control system are studied and developed for a large space construction base that is structurally flexible. Digital simulations were obtained using the following techniques: (1) the multivariable Nyquist array method combined with closed loop pole allocation, (2) the linear quadratic regulator method. Equations for the three-axis simulation using the multilevel control method were generated and are presented. Several alternate control approaches are also described. A technique is demonstrated for obtaining the dynamic structural properties of a vehicle which is constructed of two or more submodules of known dynamic characteristics.

Divide and conquer approach to quantum Hamiltonian simulation

NASA Astrophysics Data System (ADS)

Hadfield, Stuart; Papageorgiou, Anargyros

2018-04-01

We show a divide and conquer approach for simulating quantum mechanical systems on quantum computers. We can obtain fast simulation algorithms using Hamiltonian structure. Considering a sum of Hamiltonians we split them into groups, simulate each group separately, and combine the partial results. Simulation is customized to take advantage of the properties of each group, and hence yield refined bounds to the overall simulation cost. We illustrate our results using the electronic structure problem of quantum chemistry, where we obtain significantly improved cost estimates under very mild assumptions.

Structural and electrical transport properties of La2Mo2O9 thin films prepared by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Paul, T.; Ghosh, A.

2017-04-01

We have studied the structure and electrical properties of La2Mo2O9 thin films of different thicknesses prepared by the laser deposition technique at different substrate temperatures. The structural properties of the thin films have been investigated using XRD, XPS, AFM, TEM, SEM, and Raman spectroscopy. The electrical transport properties of the thin films have been investigated in wide temperature and frequency ranges. The cubic nature of the thin films has been confirmed from structural analysis. An enhancement of the oxygen ion conductivity of the films up to five orders of magnitude is obtained compared to that of the bulk La2Mo2O9, suggesting usefulness of the thin films as electrolytes in micro-solid oxide fuel cells. The enhanced dc ionic conductivity of the thin films has been interpreted using the rule of the mixture model, while a power law model has been used to investigate the frequency and temperature dependences of the conductivity. The analysis of the results predicts the three-dimensional oxygen ion conduction in the thin films.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

NASA Astrophysics Data System (ADS)

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-12-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Influence of C-H···O Hydrogen Bonds on Macroscopic Properties of Supramolecular Assembly.

PubMed

Ji, Wei; Liu, Guofeng; Li, Zijian; Feng, Chuanliang

2016-03-02

For CH···O hydrogen bonds in assembled structures and the applications, one of the critical issues is how molecular spatial structures affect their interaction modes as well as how to translate the different modes into the macroscopic properties of materials. Herein, coumarin-derived isomeric hydrogelators with different spatial structures are synthesized, where only nitrogen atoms locate at the ortho, meso, or para position in the pyridine ring. The gelators can self-assemble into single crystals and nanofibrous networks through CH···O interactions, which are greatly influenced by nitrogen spatial positions in the pyridine ring, leading to the different self-assembly mechanisms, packing modes, and properties of the nanofibrous networks. Typically, different cell proliferation rates are obtained on the different CH···O bonds driving nanofibrous structures, implying that tiny variation of the stereo-position of nitrogen atoms can be sensitively detected by cells. The study paves a novel way to investigate the influence of isomeric molecular assembly on macroscopic properties and functions of materials.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations.

PubMed

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-01-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

TaRh2B2 and NbRh2B2: Superconductors with a chiral noncentrosymmetric crystal structure.

PubMed

Carnicom, Elizabeth M; Xie, Weiwei; Klimczuk, Tomasz; Lin, Jingjing; Górnicka, Karolina; Sobczak, Zuzanna; Ong, Nai Phuan; Cava, Robert J

2018-05-01

It is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials-even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties of superconductors is widely appreciated, although its study presents substantial challenges. The effect of a lack of a center of symmetry in a crystal structure, for example, has long been understood to necessitate that the wave function of the collective electron state that gives rise to superconductivity has to be more complex than usual. However, few nonhypothetical materials, if any, have actually been proven to display exotic superconducting properties as a result. We introduce two new superconductors that in addition to having noncentrosymmetric crystal structures also have chiral crystal structures. Because the wave function of electrons in solids is particularly sensitive to the host material's symmetry, crystal structure chirality is expected to have a substantial effect on their superconducting wave functions. Our two experimentally obtained chiral noncentrosymmetric superconducting materials have transition temperatures to superconductivity that are easily experimentally accessible, and our basic property characterization suggests that their superconducting properties may be unusual. We propose that their study may allow for a more in-depth understanding of how chirality influences the properties of superconductors and devices that incorporate them.

Multilayered phantoms with tunable optical properties for a better understanding of light/tissue interactions

NASA Astrophysics Data System (ADS)

Roig, Blandine; Koenig, Anne; Perraut, François; Piot, Olivier; Vignoud, Séverine; Lavaud, Jonathan; Manfait, Michel; Dinten, Jean-Marc

2015-03-01

Light/tissue interactions, like diffuse reflectance, endogenous fluorescence and Raman scattering, are a powerful means for providing skin diagnosis. Instrument calibration is an important step. We thus developed multilayered phantoms for calibration of optical systems. These phantoms mimic the optical properties of biological tissues such as skin. Our final objective is to better understand light/tissue interactions especially in the case of confocal Raman spectroscopy. The phantom preparation procedure is described, including the employed method to obtain a stratified object. PDMS was chosen as the bulk material. TiO2 was used as light scattering agent. Dye and ink were adopted to mimic, respectively, oxy-hemoglobin and melanin absorption spectra. By varying the amount of the incorporated components, we created a material with tunable optical properties. Monolayer and multilayered phantoms were designed to allow several characterization methods. Among them, we can name: X-ray tomography for structural information; Diffuse Reflectance Spectroscopy (DRS) with a homemade fibered bundle system for optical characterization; and Raman depth profiling with a commercial confocal Raman microscope for structural information and for our final objective. For each technique, the obtained results are presented and correlated when possible. A few words are said on our final objective. Raman depth profiles of the multilayered phantoms are distorted by elastic scattering. The signal attenuation through each single layer is directly dependent on its own scattering property. Therefore, determining the optical properties, obtained here with DRS, is crucial to properly correct Raman depth profiles. Thus, it would be permitted to consider quantitative studies on skin for drug permeation follow-up or hydration assessment, for instance.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

NASA Astrophysics Data System (ADS)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

2-hydroxyethyl metahcrylate/gelatin based superporous hydrogels for tissue regeneration

NASA Astrophysics Data System (ADS)

Tomić, Simonida Lj.; Babić, Marija M.; Vuković, Jovana S.; Perišić, Marija D.; Filipović, Vuk V.; Davidović, Sladjana Z.; Filipović, Jovanka M.

2016-05-01

In this study, superporous hydrogels were synthesized by free radical polymerization of 2-hydroxyethyl methacrylate without and in the presence of gelatin. Highly porous hydrogel structures were obtained by two different techniques: using a gas blowing agent, sodium bicarbonate, and a cryogenic treatment followed by freeze-drying. After the gel synthesis, gelatin molecules were covalently immobilised onto PHEMA via glytaraldehyde activation. All samples were characterized for morphological, mechanical, swelling and antibacterial properties. The results obtained show that samples with gelatin show better properties in comparison with PHEMA samples, which make these materials highly attractive for developing hydrogel scaffolds for tissue regeneration.

The preparation of low electroendosmosis agarose and its physico-chemical property

NASA Astrophysics Data System (ADS)

Hu, Rugui; Liu, Xiaolei; Liu, Li; Zhang, Quanbin; Zhang, Hong; Niu, Xizhen

2007-10-01

Studies on Gelidium amansii agar fractionations were carried out in this paper. Gelidium amansii agar was fractionated on DEAE-Cellulose, and four fractions were obtained sequentially. The fractions were analyzed on physical and chemical properties, and IR and 13C-NMR spectroscopy applied for elucidating the chemical structure. Among the four fractions obtained, water fraction measured up to the standard of low EEO agarose. The sulfate content, ash content, electroendosmosis and gel strength (1%) of water fraction were 0.16%, 0.34%, 0.12 and 1 130g/cm2 respectively, similar to those of the Sigma products.

Effect of preparation methods on dispersion stability and electrochemical performance of graphene sheets

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

Chen, Li, E-mail: chenli1981@lut.cn; Li, Na; Zhang, Mingxia

Chemical exfoliation is one of the most important strategies for preparing graphene. The aggregation of graphene sheets severely prevents graphene from exhibiting excellent properties. However, there are no attempts to investigate the effect of preparation methods on the dispersity of graphene sheets. In this study, three chemical exfoliation methods, including Hummers method, modified Hummers method, and improved method, were used to prepare graphene sheets. The influence of preparation methods on the structure, dispersion stability in organic solvents, and electrochemical properties of graphene sheets were investigated. Fourier transform infrared microscopy, Raman spectra, transmission electron microscopy, and UV–vis spectrophotometry were employed tomore » analyze the structure of the as-prepared graphene sheets. The results showed that graphene prepared by improved method exhibits excellent dispersity and stability in organic solvents without any additional stabilizer or modifier, which is attributed to the completely exfoliation and regular structure. Moreover, cyclic voltammetric and electrochemical impedance spectroscopy measurements showed that graphene prepared by improved method exhibits superior electrochemical properties than that prepared by the other two methods. - Graphical abstract: Graphene oxides with different oxidation degree were obtained via three methods, and then graphene with different crystal structures were created by chemical reduction of exfoliated graphene oxides. - Highlights: • Graphene oxides with different oxidation degree were obtained via three oxidation methods. • The influence of oxidation methods on microstructure of graphene was investigated. • The effect of oxidation methods on dispersion stability of graphene was investigated. • The effect of oxidation methods on electrochemical properties of graphene was discussed.« less

Properties of WO3-x Electrochromic Thin Film Prepared by Reactive Sputtering with Various Post Annealing Temperatures

NASA Astrophysics Data System (ADS)

Kim, Min Hong; Choi, Hyung Wook; Kim, Kyung Hwan

2013-11-01

The WO3-x thin films were prepared on indium tin oxide (ITO) coated glass at 0.7 oxygen flow ratio [O2/(Ar+O2)] using the facing targets sputtering (FTS) system at room temperature. In order to obtain the annealing effect, as-deposited thin films were annealed at temperatures of 100, 200, 300, 400, and 500 °C for 1 h in open air. The structural properties of the WO3-x thin film were measured using an X-ray diffractometer. The WO3-x thin films annealed at up to 300 °C indicated amorphous properties, while those annealed above 400 °C indicated crystalline properties. The electrochemical and optical properties of WO3-x thin films were measured using cyclic voltammetry and a UV/vis spectrometer. The maximum value of coloration efficiency obtained was 34.09 cm2/C for thin film annealed at 200 °C. The WO3-x thin film annealed at 200 °C showed superior electrochromic properties.

Properties of high-quality long natural cellulose fibers from rice straw.

PubMed

Reddy, Narendra; Yang, Yiqi

2006-10-18

This paper reports the structure and properties of novel long natural cellulose fibers obtained from rice straw. Rice straw fibers have 64% cellulose with 63% crystalline cellulose, strength of 3.5 g/denier (450 MPa), elongation of 2.2%, and modulus of 200 g/denier (26 GPa), similar to that of linen fibers. The rice straw fibers reported here have better properties than any other natural cellulose fiber obtained from an agricultural byproduct. With a worldwide annual availability of 580 million tons, rice straw is an annually renewable, abundant, and cheap source for natural cellulose fibers. Using rice straw for high-value fibrous applications will help to add value to the rice crops, provide a sustainable resource for fibers, and also benefit the environment.

Ti-Si-C thin films produced by magnetron sputtering: correlation between physical properties, mechanical properties and tribological behavior.

PubMed

Cunha, L; Vaz, F; Moura, C; Munteanu, D; Ionescu, C; Rivière, J P; Le Bourhis, E

2010-04-01

Ti-Si-C thin films were deposited onto silicon, stainless steel and high-speed steel substrates by magnetron sputtering, using different chamber configurations. The composition of the produced films was obtained by Electron Probe Micro-Analysis (EPMA) and the structure by X-ray diffraction (XRD). The hardness and residual stresses were obtained by depth-sensing indentation and substrate deflection measurements (using Stoney's equation), respectively. The tribological behavior of the produced films was studied by pin-on-disc. The increase of the concentration of non-metallic elements (carbon and silicon) caused significant changes in their properties. Structural analysis revealed the possibility of the coexistence of different phases in the prepared films, namely Ti metallic phase (alpha-Ti or beta-Ti) in the films with higher Ti content. The coatings with highest carbon contents, exhibited mainly a sub-stoichiometric fcc NaCI TiC-type structure. These structural changes were also confirmed by resistivity measurements, whose values ranged from 10(3) omega/sq for low non-metal concentration, up to 10(6) omega/sq for the highest metalloid concentration. A strong increase of hardness and residual stresses was observed with the increase of the non-metal concentration in the films. The hardness (H) values ranged between 11 and 27 GPa, with a clear dependence on both crystalline structure and composition features. Following the mechanical behavior, the tribological results showed similar trends, with both friction coefficients and wear revealing also a straight correlation with the composition and crystalline structure of the coatings.

Microstructural, optical and electrical transport properties of Cd-doped SnO2 nanoparticles

NASA Astrophysics Data System (ADS)

Ahmad, Naseem; Khan, Shakeel; Mohsin Nizam Ansari, Mohd

2018-03-01

We have successfully investigated the structural, optical and dielectric properties of Cd assimilated SnO2 nanoparticles synthesized via very convenient precipitation route. The structural properties were studied by x-ray diffraction method (XRD) and Fourier Transform Infrared (FTIR) Spectroscopy. As-synthesized samples in the form of powder were examined for its morphology and average particle size by Transmission electron microscopy (TEM). The optical properties were studied by diffuse reflectance spectroscopy. Dielectric properties such that complex dielectric constant and ac conductivity were investigated by LCR meter. Average crystallite size calculated by XRD and average particle size obtained from TEM were found to be consistent and below 50 nm for all samples. The optical band gap of as-synthesized powder samples from absorption study was found in the range of 3.76 to 3.97 eV. The grain boundary parameters such that Rgb, Cgb and τ were evaluated using impedance spectroscopy.

Laser induced surface structuring of Cu for enhancement of field emission properties

NASA Astrophysics Data System (ADS)

Akram, Mahreen; Bashir, Shazia; Jalil, Sohail Abdul; Shahid Rafique, Muhammad; Hayat, Asma; Mahmood, Khaliq

2018-02-01

The effect of Nd:YAG (1064 nm, 10 ns, 10 Hz) laser induced surface structuring of copper (Cu) for enhancement of field emission (FE) properties has been investigated. X-ray diffraction analysis was employed to investigate the surface structural and compositional modifications. The surface structuring was explored by scanning electron microscope investigation. FE properties were studied under UHV conditions in a parallel plate configuration of planar un-irradiated Cu anode and laser irradiated Cu cathode. The Fowler-Nordheim plots were drawn to confirm the dominance of FE behavior of the measured I-V characteristics. The obtained values of turn-on field ‘E o’, field enhancement factor ‘β’ and maximum current density ‘J max’ come out to be to be in the range of 5.5-8.5 V μm-1, 1380-2730 and 147-375 μA cm-2 respectively for the Cu samples irradiated at laser irradiance ranging from 13 to 50 GW cm-2. The observed enhancement in the FE properties has been correlated with the growth of various surface structures such as ridged protrusions, cones and pores/tiny holes. The porous morphology is found to be responsible for a significant enhancement in the FE parameters.

Inelastic behavior of structural components

NASA Technical Reports Server (NTRS)

Hussain, N.; Khozeimeh, K.; Toridis, T. G.

1980-01-01

A more accurate procedure was developed for the determination of the inelastic behavior of structural components. The actual stress-strain curve for the mathematical of the structure was utilized to generate the force-deformation relationships for the structural elements, rather than using simplified models such as elastic-plastic, bilinear and trilinear approximations. relationships were generated for beam elements with various types of cross sections. In the generational of these curves, stress or load reversals, kinematic hardening and hysteretic behavior were taken into account. Intersections between loading and unloading branches were determined through an iterative process. Using the inelastic properties obtained, the plastic static response of some simple structural systems composed of beam elements was computed. Results were compared with known solutions, indicating a considerable improvement over response predictions obtained by means of simplified approximations used in previous investigations.

Protein structure estimation from NMR data by matrix completion.

PubMed

Li, Zhicheng; Li, Yang; Lei, Qiang; Zhao, Qing

2017-09-01

Knowledge of protein structures is very important to understand their corresponding physical and chemical properties. Nuclear Magnetic Resonance (NMR) spectroscopy is one of the main methods to measure protein structure. In this paper, we propose a two-stage approach to calculate the structure of a protein from a highly incomplete distance matrix, where most data are obtained from NMR. We first randomly "guess" a small part of unobservable distances by utilizing the triangle inequality, which is crucial for the second stage. Then we use matrix completion to calculate the protein structure from the obtained incomplete distance matrix. We apply the accelerated proximal gradient algorithm to solve the corresponding optimization problem. Furthermore, the recovery error of our method is analyzed, and its efficiency is demonstrated by several practical examples.

Lead(II) coordination polymers based on rigid-flexible 3,5-bis-oxyacetate-benzoic acid: Structural transition driven by temperature control

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

Chen, Yong-Qiang, E-mail: chenjzxy@126.com; Tian, Yuan

2017-03-15

Three Pb(II) complexes ([Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]·H{sub 2}O){sub n} (1), ([Pb{sub 4}(BOABA){sub 2}(µ{sub 4}-O)(H{sub 2}O){sub 2}]·H{sub 2}O){sub n} (2), and [Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]{sub n} (3) (H{sub 3}BOABA=3,5-bis-oxyacetate-benzoic acid) were obtained under the same reaction systems with different temperatures. Complexes 1 and 2 are two dimensional (2D) networks based on Pb-BOABA chains and Pb{sub 4}(µ{sub 4}-O)(COO){sub 6} SBUs, respectively. Complex 3 presents an interesting three dimensional (3D) framework, was obtained by increasing the reaction temperature. Structural transition of the crystallization products is largely dependent on the reaction temperature. Moreover, the fluorescence properties of complexes 1–3 have been investigated. - Graphicalmore » abstract: Three Pb(II) coordination polymers were obtained under the same reaction systems with different temperatures. Both of complexes 1 and 2 are 2D network. 3 presents a 3D framework based on Pb–O–C rods SBUs. The 2D to 3D structures transition between three complexes was achieved successfully by temperature control. - Highlights: • Three Pb(II) complexes were obtained under the same reaction systems with different temperatures. • Structural transition of the crystallization products is largely dependent on the reaction temperature. • The luminescence properties studies reveal that three complexes exhibit yellow fluorescence emission behavior, which might be good candidates for obtaining photoluminescent materials.« less

Equivalent Skin Analysis of Wing Structures Using Neural Networks

NASA Technical Reports Server (NTRS)

Liu, Youhua; Kapania, Rakesh K.

2000-01-01

An efficient method of modeling trapezoidal built-up wing structures is developed by coupling. in an indirect way, an Equivalent Plate Analysis (EPA) with Neural Networks (NN). Being assumed to behave like a Mindlin-plate, the wing is solved using the Ritz method with Legendre polynomials employed as the trial functions. This analysis method can be made more efficient by avoiding most of the computational effort spent on calculating contributions to the stiffness and mass matrices from each spar and rib. This is accomplished by replacing the wing inner-structure with an "equivalent" material that combines to the skin and whose properties are simulated by neural networks. The constitutive matrix, which relates the stress vector to the strain vector, and the density of the equivalent material are obtained by enforcing mass and stiffness matrix equities with rec,ard to the EPA in a least-square sense. Neural networks for the material properties are trained in terms of the design variables of the wing structure. Examples show that the present method, which can be called an Equivalent Skin Analysis (ESA) of the wing structure, is more efficient than the EPA and still fairly good results can be obtained. The present ESA is very promising to be used at the early stages of wing structure design.

Embedding of Superelastic SMA Wires into Composite Structures: Evaluation of Impact Properties

NASA Astrophysics Data System (ADS)

Pappadà, Silvio; Rametta, Rocco; Toia, Luca; Coda, Alberto; Fumagalli, Luca; Maffezzoli, Alfonso

2009-08-01

Shape memory alloy (SMA) represents the most versatile way to realize smart materials with sensing, controlling, and actuating functions. Due to their unique mechanical and thermodynamic properties and to the possibility to obtain SMA wires with very small diameters, they are used as smart components embedded into the conventional resins or composites, obtaining active abilities, tunable properties, self-healing properties, and damping capacity. Moreover, superelastic SMAs are used to increase the impact resistance properties of composite materials. In this study, the influence of the integration of thin superelastic wires to suppress propagating damage of composite structures has been investigated. Superelastic SMAs have very high strain to failure and recoverable elastic strain, due to a stress-induced martensitic phase transition creating a plateau region in the stress-strain curve. NiTi superelastic wires ( A f = -15 °C fully annealed) of 0.10 mm in diameter have been produced and characterized by SAES Getters. The straight annealed wire shows the typical flag stress-strain behavior. The measured loading plateau is about 450 MPa at ambient temperature with a recoverable elastic strain of more than 6%. For these reasons superelastic SMA fibers can absorb much more strain energy than other fibers before their failure, partly with a constant stress level. In this paper, the improvement of composite laminates impact properties by embedding SMA wires is evaluated and indications for design and manufacturing of SMA composites with high-impact properties are also given.

Probabilistic Finite Element Analysis & Design Optimization for Structural Designs

NASA Astrophysics Data System (ADS)

Deivanayagam, Arumugam

This study focuses on implementing probabilistic nature of material properties (Kevlar® 49) to the existing deterministic finite element analysis (FEA) of fabric based engine containment system through Monte Carlo simulations (MCS) and implementation of probabilistic analysis in engineering designs through Reliability Based Design Optimization (RBDO). First, the emphasis is on experimental data analysis focusing on probabilistic distribution models which characterize the randomness associated with the experimental data. The material properties of Kevlar® 49 are modeled using experimental data analysis and implemented along with an existing spiral modeling scheme (SMS) and user defined constitutive model (UMAT) for fabric based engine containment simulations in LS-DYNA. MCS of the model are performed to observe the failure pattern and exit velocities of the models. Then the solutions are compared with NASA experimental tests and deterministic results. MCS with probabilistic material data give a good prospective on results rather than a single deterministic simulation results. The next part of research is to implement the probabilistic material properties in engineering designs. The main aim of structural design is to obtain optimal solutions. In any case, in a deterministic optimization problem even though the structures are cost effective, it becomes highly unreliable if the uncertainty that may be associated with the system (material properties, loading etc.) is not represented or considered in the solution process. Reliable and optimal solution can be obtained by performing reliability optimization along with the deterministic optimization, which is RBDO. In RBDO problem formulation, in addition to structural performance constraints, reliability constraints are also considered. This part of research starts with introduction to reliability analysis such as first order reliability analysis, second order reliability analysis followed by simulation technique that are performed to obtain probability of failure and reliability of structures. Next, decoupled RBDO procedure is proposed with a new reliability analysis formulation with sensitivity analysis, which is performed to remove the highly reliable constraints in the RBDO, thereby reducing the computational time and function evaluations. Followed by implementation of the reliability analysis concepts and RBDO in finite element 2D truss problems and a planar beam problem are presented and discussed.

Synthesis and characterization of iron based superconductor Nd-1111

NASA Astrophysics Data System (ADS)

Alborzi, Z.; Daadmehr, V.

2018-06-01

Polycrystalline sample of NdFeAsO0.8F0.2 was prepared by one-step solid-state reaction method. The structural and electrical properties of sample were characterized through XRD pattern and the 4-probe method. The critical temperature was obtained at 56 K. The crystal structure was tetragonal with P4/nmm:2 symmetry group.

A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

Treesearch

Mehdi Shishehbor; Fernando L. Dri; Robert J. Moon; Pablo D. Zavattieri

2018-01-01

We present a continuum-based structural model to study the mechanical behavior of cel- lulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and non-bonded interactions and their be- havior is obtained...

Liquid-crystals electro-optic modulator based on electrohydrodynamic effects.

PubMed

Muriel, M A; Martin-Pereda, J A

1980-11-01

A new method of light modulation is reported. This method is based on the electro-optical properties of nematic materials and on the use of a new wedge structure. The advantages of this structure are the possibility of modulating nonpolarized light and the improved signal-to-noise ratio. The highest modulating frequency obtained is 25 kHz.

Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures.

PubMed

Wei, Yong-Kai; Zhao, Xiao-Miao; Li, Meng-Meng; Yu, Jing-Xin; Gurudeeban, Selvaraj; Hu, Yan-Fei; Ji, Guang-Fu; Wei, Dong-Qing

2018-06-01

Aflatoxins are sequential of derivatives of coumarin and dihydrofuran with similar chemical structures and well-known carcinogenic agent. Many studies performed to detoxify aflatoxins, but the result is not ideal. Therefore, we studied structural, infrared spectrum, mechanical, and optical properties of these compounds in the aim of perspective physics. Mulliken charge distributions and infrared spectral analysis performed to understand the structural difference between the basic types of aflatoxins. In addition, the effect of pressure, different polarized, and incident directions on their structural changes was determined. It is found that AFB 1 is most stable structure among four basic types aflatoxins (AFB 1 , AFB 2 , AFG 1 , and AFG 2 ), and IR spectra are analyzed to exhibit the difference on structures of them. The mechanical properties of AFB 1 indicate that the structure of this toxin can be easily changed by pressure. The real [Formula: see text] and imaginary [Formula: see text] parts of the dielectric function, and the absorption coefficient [Formula: see text] and energy loss spectrum [Formula: see text] were also obtained under different polarized and incident directions. Furthermore, biological experiments needed to support the toxic level of AFB 1 using optical technologies.

Direct growth of ZnO tetrapod on glass substrate by Chemical Vapor Deposition Technique

NASA Astrophysics Data System (ADS)

Fadzil, M. F. M.; Rahman, R. A.; Azhar, N. E. A.; Aziz, T. N. T. A.; Zulkifli, Z.

2018-03-01

This research demonstrates the growth of ZnO tetrapod structure on glass substrate for different types of flow gas and at different growth temperatures. The study on the morphological structure and electrical properties of ZnO thin film growth by Chemical Vapour Deposition (CVD) technique showed that the optimum growth temperature was obtained at 750°C with ZnO nanotetrapod morphological structure. Introducing Nitrogen gas flow during the growth process exhibited leg-to-leg linking ZnO tetrapods morphology. The electrical properties of ZnO tetrapods film were measured by using two point probes and it shows that, the sample growth in Ar and O2 atmosphere have better I-V characteristic.

Improving diffuse optical tomography with structural a priori from fluorescence diffuse optical tomography

NASA Astrophysics Data System (ADS)

Ma, Wenjuan; Gao, Feng; Duan, Linjing; Zhu, Qingzhen; Wang, Xin; Zhang, Wei; Wu, Linhui; Yi, Xi; Zhao, Huijuan

2012-03-01

We obtain absorption and scattering reconstructed images by incorporating a priori information of target location obtained from fluorescence diffuse optical tomography (FDOT) into the diffuse optical tomography (DOT). The main disadvantage of DOT lies in the low spatial resolution resulting from highly scattering nature of tissue in the near-infrared (NIR), but one can use it to monitor hemoglobin concentration and oxygen saturation simultaneously, as well as several other cheomphores such as water, lipids, and cytochrome-c-oxidase. Up to date, extensive effort has been made to integrate DOT with other imaging modalities such as MRI, CT, to obtain accurate optical property maps of the tissue. However, the experimental apparatus is intricate. In this study, DOT image reconstruction algorithm that incorporates a prior structural information provided by FDOT is investigated in an attempt to optimize recovery of a simulated optical property distribution. By use of a specifically designed multi-channel time-correlated single photon counting system, the proposed scheme in a transmission mode is experimentally validated to achieve simultaneous reconstruction of the fluorescent yield, lifetime, absorption and scattering coefficient. The experimental results demonstrate that the quantitative recovery of the tumor optical properties has doubled and the spatial resolution improves as well by applying the new improved method.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

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

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Structural and electrical properties of large area epitaxial VO2 films grown by electron beam evaporation

NASA Astrophysics Data System (ADS)

Théry, V.; Boulle, A.; Crunteanu, A.; Orlianges, J. C.; Beaumont, A.; Mayet, R.; Mennai, A.; Cosset, F.; Bessaudou, A.; Fabert, M.

2017-02-01

Large area (up to 4 squared inches) epitaxial VO2 films, with a uniform thickness and exhibiting an abrupt metal-insulator transition with a resistivity ratio as high as 2.85 × 10 4 , have been grown on (001)-oriented sapphire substrates by electron beam evaporation. The lattice distortions (mosaicity) and the level of strain in the films have been assessed by X-ray diffraction. It is demonstrated that the films grow in a domain-matching mode where the distortions are confined close to the interface which allows growth of high-quality materials despite the high film-substrate lattice mismatch. It is further shown that a post-deposition high-temperature oxygen annealing step is crucial to ensure the correct film stoichiometry and provide the best structural and electrical properties. Alternatively, it is possible to obtain high quality films with a RF discharge during deposition, which hence do not require the additional annealing step. Such films exhibit similar electrical properties and only slightly degraded structural properties.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Structural and magnetic properties of nanostructured composites (SrFe12O19)x(CaCu3Ti4O12)1-x

NASA Astrophysics Data System (ADS)

Gavrilova, T. P.; Deeva, J. A.; Yatsyk, I. V.; Yagfarova, A. R.; Gilmutdinov, I. F.; Lyadov, N. M.; Milovich, F. O.; Chupakhina, T. I.; Eremina, R. M.

2018-05-01

(SrFe12O19)x(CaCu3Ti4O12)1-x (x = 0.01, 0.03, 0.07, 0.1) composites were synthesized using a solid state method, while the pre-synthesized strontium hexaferrite SrFe12O19 (SFO) was added to the stoichiometric amount of CaO, CuO and TiO oxides to form the CaCu3Ti4O12 (CCTO) structure around SFO microinclusions. The structural and microstructural properties of obtained composites were studied by X-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques. The magnetic properties were studied by electron spin resonance and magnetometry methods. Based on all experimental data we can conclude, that SFOxCCTO1-x nanostructured composites were formed only for concentrations x = 0.03 and x = 0.07, where SFO nanoinclusions are inside CCTO matrix, that leads to the strong mutual influence of the magnetic properties of both component.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Highly improved hydration level sensing properties of copper oxide films with sodium and potassium doping

NASA Astrophysics Data System (ADS)

Sahin, Bünyamin; Kaya, Tolga

2016-01-01

In this study, un-doped, Na-doped, and K-doped nanostructured CuO films were successfully synthesized by the successive ionic layer adsorption and reaction (SILAR) technique and then characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and current-voltage (I-V) measurements. Structural properties of the CuO films were affected from doping. The XRD pattern indicates the formation of polycrystalline CuO films with no secondary phases. Furthermore, doping affected the crystal structure of the samples. The optimum conductivity values for both Na and K were obtained at 4 M% doping concentrations. The comparative hydration level sensing properties of the un-doped, Na-doped, and K-doped CuO nanoparticles were also investigated. A significant enhancement in hydration level sensing properties was observed for both 4 M% Na and K-doped CuO films for all concentration levels. Detailed discussions were reported in the study regarding atomic radii, crystalline structure, and conductivity.

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides

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

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.

2013-06-27

A systematic study of the structural, electronic, and magnetic properties of actinide oxides, nitrides, and carbides (AnX1–2 with X = C, N, O) is performed using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Our computed results show that the screened hybrid HSE functional gives a good description of the electronic and structural properties of actinide dioxides (strongly correlated insulators) when compared with available experimental data. However, there are still some problems reproducing the electronic properties of actinide nitrides and carbides (strongly correlated metals). In addition, in order to compare with the results by HSE, the structures, electronic, and magnetic properties of thesemore » actinide compounds are also investigated in the PBE and PBE+U approximation. Interestingly, the density of states of UN obtained with PBE compares well with the experimental photoemission spectra, in contrast to the hybrid approximation. This is presumably related to the need of additional screening in the Hartree–Fock exchange term of the metallic phases.« less

Structural, spectral, NLO and MEP analysis of the [MgO2Ti2(OPri)6], [MgO2Ti2(OPri)2(acac)4] and [MgO2Ti2(OPri)2(bzac)4] by DFT method

NASA Astrophysics Data System (ADS)

Sayin, Koray; Karakaş, Duran

2015-06-01

Quantum chemical calculations are performed on [MgO2Ti2(OPri)6] and [MgO2Ti2(OPri)2(L)4] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not been obtained as experimentally but optimized structures of these complexes are obtained as theoretically in this study. Universal force field (UFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, 1H and 13C NMR) is compared with their experimental values. A good agreement is found between experimental and theoretical spectral analysis. These results mean that the optimized structures of mentioned complexes are appropriate. Additionally, the active sites of mentioned complexes are determined by molecular electrostatic potential (MEP) diagrams and non-linear optical (NLO) properties are investigated.

An examination of the psychometric structure of the Multidimensional Pain Inventory in temporomandibular disorder patients: a confirmatory factor analysis

PubMed Central

Andreu, Yolanda; Galdon, Maria J; Durá, Estrella; Ferrando, Maite; Pascual, Juan; Turk, Dennis C; Jiménez, Yolanda; Poveda, Rafael

2006-01-01

Background This paper seeks to analyse the psychometric and structural properties of the Multidimensional Pain Inventory (MPI) in a sample of temporomandibular disorder patients. Methods The internal consistency of the scales was obtained. Confirmatory Factor Analysis was carried out to test the MPI structure section by section in a sample of 114 temporomandibular disorder patients. Results Nearly all scales obtained good reliability indexes. The original structure could not be totally confirmed. However, with a few adjustments we obtained a satisfactory structural model of the MPI which was slightly different from the original: certain items and the Self control scale were eliminated; in two cases, two original scales were grouped in one factor, Solicitous and Distracting responses on the one hand, and Social activities and Away from home activities, on the other. Conclusion The MPI has been demonstrated to be a reliable tool for the assessment of pain in temporomandibular disorder patients. Some divergences to be taken into account have been clarified. PMID:17169143

Structure and properties of polycaprolactone/chitosan nonwovens tailored by solvent systems.

PubMed

Urbanek, Olga; Sajkiewicz, Paweł; Pierini, Filippo; Czerkies, Maciej; Kołbuk, Dorota

2017-02-03

Electrospinning of chitosan blends is a reasonable idea to prepare fibre mats for biomedical applications. Synthetic and natural components provide, for example, appropriate mechanical strength and biocompatibility, respectively. However, solvent characteristics and the polyelectrolyte nature of chitosan influence the spinnability of these blends. In order to compare the effect of solvent on polycaprolactone/chitosan fibres, two types of the most commonly used solvent systems were chosen, namely 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and acetic acid (AA)/formic acid (FA). Results obtained by various experimental methods clearly indicated the effect of the solvent system on the structure and properties of electrospun polycaprolactone/chitosan fibres. Viscosity measurements confirmed different polymer-solvent interactions. Various molecular interactions resulting in different macromolecular conformations of chitosan influenced its spinnability and properties. HFIP enabled fibres to be obtained whose average diameter was less than 250 nm while maintaining the brittle and hydrophilic character of the nonwoven, typical for the chitosan component. Spectroscopy studies revealed the formation of chitosan salts in the case of the AA/FA solvent system. Chitosan salts visibly influenced the structure and properties of the prepared fibre mats. The use of AA/FA caused a reduction of Young's modulus and wettability of the proposed blends. It was confirmed that wettability, mechanical properties and the antibacterial effect of polycaprolactone/chitosan fibres may be tailored by selecting an appropriate solvent system. The MTT cell proliferation assay revealed an increase of cytotoxicity to mouse fibroblasts in the case of 25% w/w of chitosan in electrospun nonwovens.

First-principles study of low-spin LaCoO3 with structurally consistent Hubbard U

NASA Astrophysics Data System (ADS)

Hsu, H.; Umemoto, K.; Cococcioni, M.; Wentzcovitch, R.

2008-12-01

We use the local density approximation + Hubbard U (LDA+U) method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully-optimized atomic structure at different pressures. With structurally consistent U, the fully-optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structure of LaCoO3 is also given.

Microwave plasma chemical synthesis of nanocrystalline carbon film structures and study their properties

NASA Astrophysics Data System (ADS)

Bushuev, N.; Yafarov, R.; Timoshenkov, V.; Orlov, S.; Starykh, D.

2015-08-01

The self-organization effect of diamond nanocrystals in polymer-graphite and carbon films is detected. The carbon materials deposition was carried from ethanol vapors out at low pressure using a highly non-equilibrium microwave plasma. Deposition processes of carbon film structures (diamond, graphite, graphene) is defined. Deposition processes of nanocrystalline structures containing diamond and graphite phases in different volume ratios is identified. The solid film was obtained under different conditions of microwave plasma chemical synthesis. We investigated the electrical properties of the nanocrystalline carbon films and identified it's from various factors. Influence of diamond-graphite film deposition mode in non-equilibrium microwave plasma at low pressure on emission characteristics was established. This effect is justified using the cluster model of the structure of amorphous carbon. It was shown that the reduction of bound hydrogen in carbon structures leads to a decrease in the threshold electric field of emission from 20-30 V/m to 5 V/m. Reducing the operating voltage field emission can improve mechanical stability of the synthesized film diamond-graphite emitters. Current density emission at least 20 A/cm2 was obtained. Nanocrystalline carbon film materials can be used to create a variety of functional elements in micro- and nanoelectronics and photonics such as cold electron source for emission in vacuum devices, photonic devices, cathodoluminescent flat display, highly efficient white light sources. The obtained graphene carbon net structure (with a net size about 6 μm) may be used for the manufacture of large-area transparent electrode for solar cells and cathodoluminescent light sources

Evaluation of the Mechanism of the Gold Cluster Growth during Heating of the Composite Gold-Polytetrafluoroethylene Thin Film.

PubMed

Grytsenko, Konstantin; Lozovski, Valeri; Strilchuk, Galyna; Schrader, Sigurd

2012-11-07

Nanocomposite films consisting of gold inclusions in the polytetrafluoroethylene (PTFE) matrix were obtained by thermal vacuum deposition. Annealing of the obtained films with different temperatures was used to measure varying of film morphologies. The dependence of optical properties of the films on their morphology was studied. It was established that absorption and profile of the nanocomposite film obtained by thermal vacuum deposition can be changed with annealing owing to the fact that different annealing temperatures lead to different average particle sizes. A method to calculate the optical properties of nanocomposite thin films with inclusions of different sizes was proposed. Thus, comparison of experimental optical spectra with the spectra obtained during the simulation enables estimating average sizes of inclusions. The calculations give the possibility of understanding morphological changes in the structures.

Effect of solute atoms on dislocation motion in Mg: An electronic structure perspective

PubMed Central

Tsuru, T.; Chrzan, D. C.

2015-01-01

Solution strengthening is a well-known approach to tailoring the mechanical properties of structural alloys. Ultimately, the properties of the dislocation/solute interaction are rooted in the electronic structure of the alloy. Accordingly, we compute the electronic structure associated with, and the energy barriers to dislocation cross-slip. The energy barriers so obtained can be used in the development of multiscale models for dislocation mediated plasticity. The computed electronic structure can be used to identify substitutional solutes likely to interact strongly with the dislocation. Using the example of a-type screw dislocations in Mg, we compute accurately the Peierls barrier to prismatic plane slip and argue that Y, Ca, Ti, and Zr should interact strongly with the studied dislocation, and thereby decrease the dislocation slip anisotropy in the alloy. PMID:25740411

Field emission properties of nano-structured cobalt ferrite (CoFe2O4) synthesized by low-temperature chemical method

NASA Astrophysics Data System (ADS)

Ansari, S. M.; Suryawanshi, S. R.; More, M. A.; Sen, Debasis; Kolekar, Y. D.; Ramana, C. V.

2018-06-01

We report on the field-emission properties of structure-morphology controlled nano-CoFe2O4 (CFO) synthesized via a simple and low-temperature chemical method. Structural analyses indicate that the spongy-CFO (approximately, 2.96 nm) is nano-structured, spherical, uniformly-distributed, cubic-structured and porous. Field emission studies reveal that CFO exhibit low turn-on field (4.27 V/μm) and high emission current-density (775 μA/cm2) at a lower applied electric field of 6.80 V/μm. In addition, extremely good emission current stability is obtained at a pre-set value of 1 μA and high emission spot-density over large area (2 × 2 cm2) suggesting the applicability of these materials for practical applications in vacuum micro-/nano-electronics.

Effect of mesa structure formation on the electrical properties of zinc oxide thin film transistors.

PubMed

Singh, Shaivalini; Chakrabarti, P

2014-05-01

ZnO based bottom-gate thin film transistor (TFT) with SiO2 as insulating layer has been fabricated with two different structures. The effect of formation of mesa structure on the electrical characteristics of the TFTs has been studied. The formation of mesa structure of ZnO channel region can definitely result in better control over channel region and enhance value of channel mobility of ZnO TFT. As a result, by fabricating a mesa structured TFT, a better value of mobility and on-state current are achieved at low voltages. A typical saturation current of 1.85 x 10(-7) A under a gate bias of 50 V is obtained for non mesa structure TFT while for mesa structured TFT saturation current of 5 x 10(-5) A can be obtained at comparatively very low gate bias of 6.4 V.

Grating-assisted surface acoustic wave directional couplers

NASA Astrophysics Data System (ADS)

Golan, G.; Griffel, G.; Seidman, A.; Croitoru, N.

1991-07-01

Physical properties of novel grating-assisted Y directional couplers are examined using the coupled-mode theory. A general formalism for the analysis of the lateral perturbed directional coupler properties is presented. Explicit expressions for waveguide key parameters such as coupling length, grating period, and other structural characterizations, are obtained. The influence of other physical properties such as time and frequency response or cutoff conditions are also analyzed. A plane grating-assisted directional coupler is presented and examined as a basic component in the integrated acoustic technology.

Statistically based material properties: A military handbook-17 perspective

NASA Technical Reports Server (NTRS)

Neal, Donald M.; Vangel, Mark G.

1990-01-01

The statistical procedures and their importance in obtaining composite material property values in designing structures for aircraft and military combat systems are described. The property value is such that the strength exceeds this value with a prescribed probability with 95 percent confidence in the assertion. The survival probabilities are the 99th percentile and 90th percentile for the A and B basis values respectively. The basis values for strain to failure measurements are defined in a similar manner. The B value is the primary concern.

Propagation properties of a partially coherent radially polarized beam in atmospheric turbulence

NASA Astrophysics Data System (ADS)

Zheng, Guo; Wang, Lin; Wang, Jue; Zhou, Muchun; Song, Minmin

2018-07-01

Based on the extended Huygens-Fresnel integral, second-order moments of the Wigner distribution function of a partially coherent radially polarized beam propagating through atmospheric turbulence are derived. Besides, propagation properties such as the mean-squared beam width, angular width, effective radius of curvature, beam propagation factor and Rayleigh range can also be obtained and calculated numerically. It is shown that the propagation properties are dependent on the spatial correlation length, refraction index structure constant and propagation distance.

Mechanical properties of additively manufactured octagonal honeycombs.

PubMed

Hedayati, R; Sadighi, M; Mohammadi-Aghdam, M; Zadpoor, A A

2016-12-01

Honeycomb structures have found numerous applications as structural and biomedical materials due to their favourable properties such as low weight, high stiffness, and porosity. Application of additive manufacturing and 3D printing techniques allows for manufacturing of honeycombs with arbitrary shape and wall thickness, opening the way for optimizing the mechanical and physical properties for specific applications. In this study, the mechanical properties of honeycomb structures with a new geometry, called octagonal honeycomb, were investigated using analytical, numerical, and experimental approaches. An additive manufacturing technique, namely fused deposition modelling, was used to fabricate the honeycomb from polylactic acid (PLA). The honeycombs structures were then mechanically tested under compression and the mechanical properties of the structures were determined. In addition, the Euler-Bernoulli and Timoshenko beam theories were used for deriving analytical relationships for elastic modulus, yield stress, Poisson's ratio, and buckling stress of this new design of honeycomb structures. Finite element models were also created to analyse the mechanical behaviour of the honeycombs computationally. The analytical solutions obtained using Timoshenko beam theory were close to computational results in terms of elastic modulus, Poisson's ratio and yield stress, especially for relative densities smaller than 25%. The analytical solutions based on the Timoshenko analytical solution and the computational results were in good agreement with experimental observations. Finally, the elastic properties of the proposed honeycomb structure were compared to those of other honeycomb structures such as square, triangular, hexagonal, mixed, diamond, and Kagome. The octagonal honeycomb showed yield stress and elastic modulus values very close to those of regular hexagonal honeycombs and lower than the other considered honeycombs. Copyright © 2016 Elsevier B.V. All rights reserved.

Probing Cytoskeletal Structures by Coupling Optical Superresolution and AFM Techniques for a Correlative Approach

PubMed Central

Chacko, Jenu Varghese; Zanacchi, Francesca Cella; Diaspro, Alberto

2013-01-01

In this article, we describe and show the application of some of the most advanced fluorescence superresolution techniques, STED AFM and STORM AFM microscopy towards imaging of cytoskeletal structures, such as microtubule filaments. Mechanical and structural properties can play a relevant role in the investigation of cytoskeletal structures of interest, such as microtubules, that provide support to the cell structure. In fact, the mechanical properties, such as the local stiffness and the elasticity, can be investigated by AFM force spectroscopy with tens of nanometers resolution. Force curves can be analyzed in order to obtain the local elasticity (and the Young's modulus calculation by fitting the force curves from every pixel of interest), and the combination with STED/STORM microscopy integrates the measurement with high specificity and yields superresolution structural information. This hybrid modality of superresolution-AFM working is a clear example of correlative multimodal microscopy. PMID:24027190

Vibration fatigue using modal decomposition

NASA Astrophysics Data System (ADS)

Mršnik, Matjaž; Slavič, Janko; Boltežar, Miha

2018-01-01

Vibration-fatigue analysis deals with the material fatigue of flexible structures operating close to natural frequencies. Based on the uniaxial stress response, calculated in the frequency domain, the high-cycle fatigue model using the S-N curve material data and the Palmgren-Miner hypothesis of damage accumulation is applied. The multiaxial criterion is used to obtain the equivalent uniaxial stress response followed by the spectral moment approach to the cycle-amplitude probability density estimation. The vibration-fatigue analysis relates the fatigue analysis in the frequency domain to the structural dynamics. However, once the stress response within a node is obtained, the physical model of the structure dictating that response is discarded and does not propagate through the fatigue-analysis procedure. The structural model can be used to evaluate how specific dynamic properties (e.g., damping, modal shapes) affect the damage intensity. A new approach based on modal decomposition is presented in this research that directly links the fatigue-damage intensity with the dynamic properties of the system. It thus offers a valuable insight into how different modes of vibration contribute to the total damage to the material. A numerical study was performed showing good agreement between results obtained using the newly presented approach with those obtained using the classical method, especially with regards to the distribution of damage intensity and critical point location. The presented approach also offers orders of magnitude faster calculation in comparison with the conventional procedure. Furthermore, it can be applied in a straightforward way to strain experimental modal analysis results, taking advantage of experimentally measured strains.

An ab initio electronic transport database for inorganic materials.

PubMed

Ricci, Francesco; Chen, Wei; Aydemir, Umut; Snyder, G Jeffrey; Rignanese, Gian-Marco; Jain, Anubhav; Hautier, Geoffroy

2017-07-04

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

Work Engagement among Rescue Workers: Psychometric Properties of the Portuguese UWES

PubMed Central

Sinval, Jorge; Marques-Pinto, Alexandra; Queirós, Cristina; Marôco, João

2018-01-01

Rescue workers have a stressful and risky occupation where being engaged is crucial to face physical and emotional risks in order to help other persons. This study aims to estimate work engagement levels of rescue workers (namely comparing nurses, firefighters, and police officers) and to assess the validity evidence related to the internal structure of the Portuguese versions of the UWES-17 and UWES-9, namely, dimensionality, measurement invariance between occupational groups, and reliability of the scores. To evaluate the dimensionality, we compared the fit of the three-factor model with the fit of a second-order model. A Portuguese version of the instrument was applied to a convenience sample of 3,887 rescue workers (50% nurses, 39% firefighters, and 11% police officers). Work engagement levels were moderate to high, with firefighters being the highest and nurses being the lowest engaged. Psychometric properties were evaluated in the three-factor original structure revealing acceptable fit to the data in the UWES-17, although the UWES-9 had better psychometric properties. Given the observed statistically significant correlations between the three original factors, we proposed a 2nd hierarchal structure that we named work engagement. The UWES-9 first-order model obtained full uniqueness measurement invariance, and the second-order model obtained partial (metric) second-order invariance. PMID:29403403

Investigation of structural, magnetic and dielectric properties of Cr3+ substituted Cu0.75Co0.25Fe2-xO4 ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Reddi, M. Sushma; Ramesh, M.; Sreenivasu, T.; Rao, G. S. N.; Samatha, K.

2018-05-01

Chromium doped Copper-Cobalt ferrite Nanoparticles were obtained by sol-gel auto-combustion method using citric acid as a fuel. The metal nitrates to citric acid ratio was taken as 1:1. The prepared powder of Cr3+ doped copper-cobalt ferrite nanoparticles is annealed at 600°C for 5 hrs and the same powder was used for characterization and investigations of structural properties. The phase composition, micro-structural, micro morphological and elemental analysis studies were carried out by X-ray diffraction (XRD), scanning electron microscope (SEM) technique and energy dispersive spectroscopy (EDS). The FTIR spectra of these samples are recorded to ensure the presence of the metallic compounds. The average crystallite size obtained by Scherrer's formula is of the order of 19.28 nm to 32.92 nm. The dielectric properties are investigated as a function of frequency at room temperature using LCR-Q meter. The saturation magnetization (Ms) of the Cr3+ substituted Cu-Co ferrite sintered at 1100°C lies in the range of 5.4136-28.9943 emu/g, the coercivity (Hc) dropped desperately from about 2091.3-778.53Oe as Cr3+ composition increases from 0.0 to 0.25.

Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering

DOE PAGES

Harrelson, Thomas F.; Cheng, Yongqiang Q.; Li, Jun; ...

2017-03-07

The greatest advantage of organic materials is the ability to synthetically tune desired properties. However, structural heterogeneity often obfuscates the relationship between chemical structure and functional properties. Inelastic neutron scattering (INS) is sensitive to both local structure and chemical environment and provides atomic level details that cannot be obtained through other spectroscopic or diffraction methods. INS data are composed of a density of vibrational states with no selection rules, which means that every structural configuration is equally weighted in the spectrum. This allows the INS spectrum to be quantitatively decomposed into different structural motifs. Here in this paper we presentmore » INS measurements of the semiconducting polymer P3HT doped with F4TCNQ supported by density functional theory calculations to identify two dominant families of undoped crystalline structures and one dominant doped structural motif, in spite of considerable heterogeneity. The differences between the undoped and doped structures indicate that P3HT side chains flatten upon doping.« less

The Analytic Structures of Dynamical Systems.

DTIC Science & Technology

1986-01-01

equations , rational solutions, and the Painlev6 property for the Kadomtsev - Petviashvili and Hirota-Satsuma equations ", J. Math. Phys. 26 2174 (1985) 5...of rational solutions. This also obtains the Lax pairs for the modified equations . In this paper we apply this method to the Kadomtsev - Petviashvili ...3 . . . . .. .. ," ,",,....". . ".’..’.-.: -.... ., Modified equations , rational solutions, and the Painlev6 property for the Kadomtsev

Structure evolution and electrical transport property of Si nanowire

NASA Astrophysics Data System (ADS)

Wang, Y.; Li, Q. Q.; Dong, J. C.; He, Y. Z.; Li, H.

2015-02-01

Various optimized Si and its alloy nanowires, from a monoatomic chain to helical and multishell coaxial cylinder, have been obtained. Results reveal that the structure of the Si nanowires transforms as the radii of the carbon nanotubes increase, despite of the chirality of the CNTs. We also calculate the physical properties, such as density of states, transmission functions, current-voltage (I-V) characteristics, and conductance spectra (G-V) of optimized nanowires and alloy nanowires sandwiched between two gold contacts. Interestingly, compared with the pure Si nanowires, the conductance of the alloy nanowires is even lower.

Effect of pH on chitosan hydrogel polymer network structure.

PubMed

Xu, Hongcheng; Matysiak, Silvina

2017-06-29

Chitosan is a molecule that can form water-filled 3D polymer networks with a wide range of applications. A new coarse-grained model for chitosan hydrogel was developed to explore its pH-dependent self-assembly behavior and mechanical properties. Our results indicate that the underlying polymer physical crosslinking pattern induced by solution pH has a significant effect on hydrogel elastic moduli. With this model, we obtain pH-dependent structural and mechanical property changes in agreement with experimental observations, and provide a molecular mechanism behind the changes in polymer crosslinking patterns.

Chemical vapor deposition growth

NASA Technical Reports Server (NTRS)

Ruth, R. P.; Manasevit, H. M.; Johnson, R. E.; Kenty, J. L.; Moudy, L. A.; Simpson, W. I.; Yang, J. J.

1976-01-01

A laboratory type CVD reactor system with a vertical deposition chamber and sample pedestal heated by an external RF coil has been extensively modified by installation of mass flow controllers, automatic process sequence timers, and special bellows-sealed air-operated valves for overall improved performance. Various film characterization procedures, including classical metallography, SEM analyses, X ray diffraction analyses, surface profilometry, and electrical measurements (resistivity, carrier concentration, mobility, spreading resistance profiles, and minority-carrier lifetime by the C-V-t method) area used to correlate Si sheet properties with CVD parameters and substrate properties. Evaluation procedures and measurements are given. Experimental solar cell structures were made both in epitaxial Si sheet (on sapphire substrates) and in polycrystalline material on alumina substrates, the former to provide an indication of what might be an upper limit on performance of the latter. Preliminary results are given, as obtained in cell structures not specially designed to allow for the unique properties of the sheet material, and fabricated in material known to be far from optimum for photovoltaic performance. Low power conversion efficiencies have been obtained in the epitaxial as well as the polycrystalline Si sheet.

Phosphate Reduction in Emulsified Meat Products: Impact of Phosphate Type and Dosage on Quality Characteristics.

PubMed

Glorieux, Seline; Goemaere, Olivier; Steen, Liselot; Fraeye, Ilse

2017-09-01

Phosphate reduction is of important industrial relevance in the manufacturing of emulsified meat products because it may give rise to a healthier product. The effect of seven different phosphate types was tested on the physicochemical and quality characteristics to select the most promising phosphate type for further cooked sausage manufacturing. Next, phosphate mass fraction was gradually reduced. Tetrasodium di- or pyrophosphate (TSPP) and sodium tripolyphosphate (STPP) increased pH, reduced structural properties, resulted in the highest emulsion stability, lowest cooking loss and had little effect on hardness. Based on the viscoelastic properties, a minimum mass fraction of 0.06% TSPP was sufficient to obtain an acceptable quality product. Rheology proved to be a very useful tool to evaluate the quality of meat products, as it gives insight in the structure of the meat product and especially the functional properties of meat proteins. Based on the obtained results, it can be concluded that the current amount of phosphate added to emulsified meat products can be significantly reduced with minimal loss of product quality.

Phosphate Reduction in Emulsified Meat Products: Impact of Phosphate Type and Dosage on Quality Characteristics

PubMed Central

2017-01-01

Summary Phosphate reduction is of important industrial relevance in the manufacturing of emulsified meat products because it may give rise to a healthier product. The effect of seven different phosphate types was tested on the physicochemical and quality characteristics to select the most promising phosphate type for further cooked sausage manufacturing. Next, phosphate mass fraction was gradually reduced. Tetrasodium di- or pyrophosphate (TSPP) and sodium tripolyphosphate (STPP) increased pH, reduced structural properties, resulted in the highest emulsion stability, lowest cooking loss and had little effect on hardness. Based on the viscoelastic properties, a minimum mass fraction of 0.06% TSPP was sufficient to obtain an acceptable quality product. Rheology proved to be a very useful tool to evaluate the quality of meat products, as it gives insight in the structure of the meat product and especially the functional properties of meat proteins. Based on the obtained results, it can be concluded that the current amount of phosphate added to emulsified meat products can be significantly reduced with minimal loss of product quality. PMID:29089852

Assessment of corneal properties based on statistical modeling of OCT speckle

PubMed Central

Jesus, Danilo A.; Iskander, D. Robert

2016-01-01

A new approach to assess the properties of the corneal micro-structure in vivo based on the statistical modeling of speckle obtained from Optical Coherence Tomography (OCT) is presented. A number of statistical models were proposed to fit the corneal speckle data obtained from OCT raw image. Short-term changes in corneal properties were studied by inducing corneal swelling whereas age-related changes were observed analyzing data of sixty-five subjects aged between twenty-four and seventy-three years. Generalized Gamma distribution has shown to be the best model, in terms of the Akaike’s Information Criterion, to fit the OCT corneal speckle. Its parameters have shown statistically significant differences (Kruskal-Wallis, p < 0.001) for short and age-related corneal changes. In addition, it was observed that age-related changes influence the corneal biomechanical behaviour when corneal swelling is induced. This study shows that Generalized Gamma distribution can be utilized to modeling corneal speckle in OCT in vivo providing complementary quantified information where micro-structure of corneal tissue is of essence. PMID:28101409

The structure and mechanical properties of parts elaborated by direct laser deposition 316L stainless steel powder obtained in various ways

NASA Astrophysics Data System (ADS)

Loginova, I. S.; Solonin, A. N.; Prosviryakov, A. S.; Adisa, S. B.; Khalil, A. M.; Bykovskiy, D. P.; Petrovskiy, V. N.

2017-12-01

In this work the morphology, the size and the chemical composition of the powders of steel 316L received by the two methods was studied: fusion dispersion by a gas stream and reduction of metal chlorides with the subsequent plasma atomization of the received powder particles. The powder particles received by the first method have a spherical shape (aspect ratio 1,0-1,2) with an average size of 77 μm and are characterized by the absence of internal porosity. Particles of the powder received by the second method also have a spherical shape and faultless structure, however, their chemical composition may vary in different particles. The average size of particles is 32 μm. Though the obtained powders had different properties, the experimental samples received by DLD technology demonstrated by equally high durability (Ultimate strength is 623±5 and of 623±18 MPa respectively) and plasticity (38 and 41% respectively). It is established that mechanical properties of DLD samples increase for 7-10% after treatment of the surface.

Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties

NASA Astrophysics Data System (ADS)

Halder, Anita; Nafday, Dhani; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

2018-03-01

In search for new magnetic materials, we make computer prediction of structural, electronic and magnetic properties of yet-to-be synthesized Rh-based double perovskite compounds, Sr(Ca)2BRhO6 (B=Cr, Mn, Fe). We use combination of evolutionary algorithm, density functional theory, and statistical-mechanical tool for this purpose. We find that the unusual valence of Rh5+ may be stabilized in these compounds through formation of oxygen ligand hole. Interestingly, while the Cr-Rh and Mn-Rh compounds are predicted to be ferromagnetic half-metals, the Fe-Rh compounds are found to be rare examples of antiferromagnetic and metallic transition-metal oxide with three-dimensional electronic structure. The computed magnetic transition temperatures of the predicted compounds, obtained from finite temperature Monte Carlo study of the first principles-derived model Hamiltonian, are found to be reasonably high. The prediction of favorable growth condition of the compounds, reported in our study, obtained through extensive thermodynamic analysis should be useful for future synthesize of this interesting class of materials with intriguing properties.

Growth and characterization of β-Ga2O3 nanowires obtained on not-catalyzed and Au/Pt catalyzed substrates

NASA Astrophysics Data System (ADS)

Calestani, Davide; Alabi, Aderemi Babatunde; Coppedè, Nicola; Villani, Marco; Lazzarini, Laura; Fabbri, Filippo; Salviati, Giancarlo; Zappettini, Andrea

2017-01-01

In recent years, a large interest has been reported on low-dimensional β-Ga2O3 structures, like nanowires, nanobelts, nanorods or nanosheets, because of their peculiar and sometimes superior properties. These properties, however, can be strongly affected by the growth procedure, especially if metal growth catalysts are used. In this work we report the successful synthesis of β-Ga2O3 nanowires/nanobelts using a simple combination of thermal evaporation of a metallic Ga source and controlled oxidation. The same growth procedure has been used to grow nanostructures on different kind of substrates (silicon and alumina), without catalyst as well as with Au or Pt deposited on the substrates, in order to promote the nucleation of nanowires. The morphological, structural and optical properties of the obtained nanostructures have been characterized and compared. Different growth distributions on the substrates and possible growth mechanisms have been highlighted, while a strong increase in luminescence intensity has been observed on samples grown with Au and Pt catalysts.

Investigation of the annealing temperature effect on structural, morphology, dielectric and magnetic properties of BiFeO3 nanoparticles

NASA Astrophysics Data System (ADS)

Ranjbar, M.; Ghazi, M. E.; Izadifard, M.

2018-06-01

In this paper we have investigated the annealing temperature effect on the structure, morphology, dielectric and magnetic properties of sol-gel synthesized multiferroic BiFeO3 nanoparticles. X-ray diffraction spectroscopy revealed that all the samples have rhombohedrally distorted perovskite structure and the most pure BFO phase is obtained on the sample annealed at 800 °C. Field emission scanning electron microscopy (FESEM) revealed that increasing annealing temperature would increase the particle size. Decrease in dielectric constant was also observed by increasing annealing temperature. Vibrating sample method (VSM) analysis confirmed that samples annealed at 500-700 °C with particle size below the BFO's spiral spin structure length, have well saturated M-H curve and show ferromagnetic behavior.

Use of Spherical Instrumented Indentation to Evaluate the Tensile Properties of 3D Combined Structures

NASA Astrophysics Data System (ADS)

Song, Won-Seok; Kim, Seung-Gyu; Kim, Young-Cheon; Kwon, Dongil

2015-03-01

In this paper we propose a novel method, spherical indentation, for evaluation of the plastic properties of combined structures. Three-dimensional (3D) printed products, for example gradient metal alloys consisting of different kinds of material, contain interfaces that can act as weak points and threaten the mechanical reliability of products. Combined structures containing an interface between Cu alloy and Ag were prepared for testing. Samples were heat-treated at 100°C and 200°C for 3 h to optimize processing conditions. The indentation tensile properties of the samples were estimated by analyzing multiple loading-unloading curves obtained by use of the representative stress and strain method. A continuous increase in both yield strength and tensile strength was observed for the Cu alloy and the Cu/Ag interface after heat treatment at up to 200°C, because of precipitation hardening. These experimental results show that mechanical characterization of combined structures by spherical indentation is highly useful on the nano and micro scales.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

NASA Astrophysics Data System (ADS)

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H.; Kühne, Thomas D.; Bernasconi, Marco

2016-05-01

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds.

PubMed

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H; Kühne, Thomas D; Bernasconi, Marco

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

The effect of woven and non-woven fiber structure on mechanical properties polyester composite reinforced kenaf

NASA Astrophysics Data System (ADS)

Ratim, S.; Bonnia, N. N.; Surip, S. N.

2012-07-01

The effects of woven and non-woven kenaf fiber on mechanical properties of polyester composites were studied at different types of perform structures. Composite polyester reinforced kenaf fiber has been prepared via hand lay-up process by varying fiber forms into plain weave, twill and mats structure. The reinforcing efficiency of different fiber structure was compared with control of unreinforced polyester sample. It was found that the strength and stiffness of the composites are largely affected by fiber structure. A maximum value for tensile strength of composite was obtained for twill weave pattern of fiber structure while no significant different for plain weave and mat structure. The elastic modulus of composite has shown some improvement on plain and twill weave pattern. Meanwhile, lower value of modulus elasticity achieved by mats structure composite as well as control sample. The modulus of rupture and impact resistance were also analyzed. The improvement of modulus of rupture value can be seen on plain and twill weave pattern. However impact resistance doesn't show significant improvement in all types of structure except for mat fiber. The mechanical properties of kenaf fiber reinforced polyester composite found to be increased with woven and non-woven fiber structures in composite.

Anomalous behaviour of thermodynamic properties at successive phase transitions in (NH4)3GeF7

NASA Astrophysics Data System (ADS)

Bogdanov, Evgeniy V.; Kartashev, Andrey V.; Pogoreltsev, Evgeniy I.; Gorev, Mikhail V.; Laptash, Natalia M.; Flerov, Igor N.

2017-12-01

Heat capacity, thermal dilatation, susceptibility to hydrostatic pressure and dielectric properties associated with succession of three phase transitions below room temperature in double fluoride salt (NH4)3GeF7 were studied. A possible transformation into the parent Pm-3m cubic phase was not observed up to the decomposition of compound. Nonferroelectric nature of structural distortions was confirmed. The DTA under pressure studies revealed a high temperature stability of two phases: P4/mbm and Pbam. The entropies of the phase transitions agree well with the model of structural distortions. Analysis of the thermal properties associated with the individual phase transitions in the framework of thermodynamic equations has shown a high reliability of the data obtained.

A density functional theory study of the influence of exchange-correlation functionals on the properties of FeAs.

PubMed

Griffin, Sinéad M; Spaldin, Nicola A

2017-06-01

We use density functional theory within the local density approximation (LDA), LDA  +  U, generalised gradient approximation (GGA), GGA  +  U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the MnP structure, is of current interest for potential spintronic applications as well as being the parent compound for the pnictide superconductors. We compare the calculated structural, magnetic and electronic properties obtained using the different functionals to each other and to experiment, and investigate the origin of a recently reported magnetic spiral. Our results indicate the appropriateness or otherwise of the various functionals for describing FeAs and the related Fe-pnictide superconductors.

Structural, transport and microwave properties of 123/sapphire films: Thickness effect

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

Predtechensky, MR.; Smal, A.N.; Varlamov, Y.D.

1994-12-31

The effect of thickness and growth conditions on the structure and microwave properties has been investigated for the 123/sapphire films. It has been shown that in the conditions of epitaxial growth and Al atoms do not diffuse from substrate into the film and the films with thickness up to 100nm exhibit the excellent DC properties. The increase of thickness of GdBaCuO films causes the formation of extended line-mesh defects and the increase of the surface resistance (R{sub S}). The low value of surface resistance R{sub S}(75GHz,77K)=20 mOhm has been obtained for the two layer YBaCuO/CdBaCuO/sapphire films.

Composite fibres based on cellulose and vinyltriethoxysilane: preparation, properties and carbonization

NASA Astrophysics Data System (ADS)

Makarov, I. S.; Golova, L. K.; Mironova, M. V.; Vinogradov, M. I.; Kulichikhin, V. G.

2018-04-01

For the first time the composite fibers based on cellulose with additives of vinyltriethoxysilane (VTEOS) have been obtained. The choice of the additive was justified by the chemical structure of the VTEOS, namely the Si-C links content and the low C/O ratio. Composite fibers were prepared from solid phase pre-solutions of cellulose with VTEOS in N-methylmorpholine-N-oxide (NMMO). An investigation of the rheological behavior of the filled cellulose solutions with VTEOS showed a slight effect of the additive on the viscosity properties of the system. Introduction of 5% of VTEOS to cellulose does not lead to significant structural changes and, as a result, mechanical properties of the fibers. The thermal behavior of composite fibers differs from cellulose fibers.

Influence of annealing temperature on optical properties of the photonic-crystal structures obtained by self-organization of colloidal microspheres of polystyrene and silica

NASA Astrophysics Data System (ADS)

Mikhnev, L. V.; Bondarenko, E. A.; Chapura, O. M.; Skomorokhov, A. A.; Kravtsov, A. A.

2018-01-01

The influence of annealing temperature on the transmission spectra of photonic crystals composed of polystyrene and silicon dioxide microspheres was studied. It was found that annealing of photonic crystals based on polystyrene and silica leads to a shift in the photonic band gap to the short-wavelength region. Based on the results of optical studies, the dependences of the structural parameters of the obtained opal-like crystals on annealing temperature were obtained. In the case of polystyrene photonic crystals, the displacement of the photonic band gap is observed in a narrow temperature range above the glass transition temperature. For SiO2 photonic crystals, it was found that the process of microspheres sintering is complex and involves three stages of structural modification.

Effects of mechanical strain on the performance of germanene sheets: Strength, failure behavior, and electronic structure

NASA Astrophysics Data System (ADS)

Ding, Ning; Wang, Huan; Liu, Long; Guo, Weimin; Chen, Xiangfeng; Wu, Chi-Man Lawrence

2018-02-01

As a two-dimensional material with a low-buckling structure, germanene has attracted considerable interest because of its excellent physical properties, such as massless Dirac fermions and quantum spin Hall effect. The mechanical characteristics of germanene are of the utmost importance when one is assessing its viability for nanodevices, especially for ones with defects. In this work, the stabilities, mechanical properties, and changes in electronic properties under mechanical strain for both pristine and defective germanene sheets were studied and analyzed with use of density functional theory. The mechanical properties of defect-free germanene exhibited obvious anisotropy along different directions. The mechanical properties of germanene sheets exhibited high sensitivity to the defect parameters, such as the linear density of vacancies, the width of the cracks, and the inflection angles caused by the grain boundaries. In addition, the applied mechanical strain changed the electronic properties of germanene to a large extent. The information obtained will be useful for the understanding and potential application of germanene.

Physicochemical Characterization of Functional Lignin–Silica Hybrid Fillers for Potential Application in Abrasive Tools

PubMed Central

Strzemiecka, Beata; Klapiszewski, Łukasz; Jamrozik, Artur; Szalaty, Tadeusz J.; Matykiewicz, Danuta; Sterzyński, Tomasz; Voelkel, Adam; Jesionowski, Teofil

2016-01-01

Functional lignin–SiO2 hybrid fillers were prepared for potential application in binders for phenolic resins, and their chemical structure was characterized. The properties of these fillers and of composites obtained from them with phenolic resin were compared with those of systems with lignin or silica alone. The chemical structure of the materials was investigated by Fourier transform infrared spectroscopy (FT-IR) and carbon-13 nuclear magnetic resonance spectroscopy (13C CP MAS NMR). The thermal stability of the new functional fillers was examined by thermogravimetric analysis–mass spectrometry (TG-MS). Thermo-mechanical properties of the lignin–silica hybrids and resin systems were investigated by dynamic mechanical thermal analysis (DMTA). The DMTA results showed that abrasive composites with lignin–SiO2 fillers have better thermo-mechanical properties than systems with silica alone. Thus, fillers based on lignin might provide new, promising properties for the abrasive industry, combining the good properties of lignin as a plasticizer and of silica as a filler improving mechanical properties. PMID:28773639

Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C16mim][NO3]: MD Simulation and Theoretical Model.

PubMed

Frezzato, Diego; Saielli, Giacomo

2016-03-10

We have investigated the structural and dynamic properties of Xe dissolved in the ionic liquid crystal (ILC) phase of 1-hexadecyl-3-methylimidazolium nitrate using classical molecular dynamics (MD) simulations. Xe is found to be preferentially dissolved within the hydrophobic environment of the alkyl chains rather than in the ionic layers of the smectic phase. The structural parameters and the estimated local diffusion coefficients concerning the short-time motion of Xe are used to parametrize a theoretical model based on the Smoluchowski equation for the macroscopic dynamics across the smectic layers, a feature which cannot be directly obtained from the relatively short MD simulations. This protocol represents an efficient combination of computational and theoretical tools to obtain information on slow processes concerning the permeability and diffusivity of the xenon in smectic ILCs.

Effective lattice Hamiltonian for monolayer tin disulfide: Tailoring electronic structure with electric and magnetic fields

NASA Astrophysics Data System (ADS)

Yu, Jin; van Veen, Edo; Katsnelson, Mikhail I.; Yuan, Shengjun

2018-06-01

The electronic properties of monolayer tin dilsulfide (ML -Sn S2 ), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice Hamiltonian based on six hybrid s p -like orbitals with trigonal rotation symmetry are proposed to calculate the band structure and density of states for ML -Sn S2 , which demonstrates good quantitative agreement with relativistic density-functional-theory calculations in a wide energy range. We show that the proposed TB model can be easily applied to the case of an external electric field, yielding results consistent with those obtained from full Hamiltonian results. In the presence of a perpendicular magnetic field, highly degenerate equidistant Landau levels are obtained, showing typical two-dimensional electron gas behavior. Thus, the proposed TB model provides a simple way in describing properties in ML -Sn S2 .

High nitrogen pressure solution growth of GaN

NASA Astrophysics Data System (ADS)

Bockowski, Michal

2014-10-01

Results of GaN growth from gallium solution under high nitrogen pressure are presented. Basic of the high nitrogen pressure solution (HNPS) growth method is described. A new approach of seeded growth, multi-feed seed (MFS) configuration, is demonstrated. The use of two kinds of seeds: free-standing hydride vapor phase epitaxy GaN (HVPE-GaN) obtained from metal organic chemical vapor deposition (MOCVD)-GaN/sapphire templates and free-standing HVPE-GaN obtained from the ammonothermally grown GaN crystals, is shown. Depending on the seeds’ structural quality, the differences in the structural properties of pressure grown material are demonstrated and analyzed. The role and influence of impurities, like oxygen and magnesium, on GaN crystals grown from gallium solution in the MFS configuration is presented. The properties of differently doped GaN crystals are discussed. An application of the pressure grown GaN crystals as substrates for electronic and optoelectronic devices is reported.

Intrinsic magnetic properties of bimetallic nanoparticles elaborated by cluster beam deposition.

PubMed

Dupuis, V; Khadra, G; Hillion, A; Tamion, A; Tuaillon-Combes, J; Bardotti, L; Tournus, F

2015-11-14

In this paper, we present some specific chemical and magnetic order obtained very recently on characteristic bimetallic nanoalloys prepared by mass-selected Low Energy Cluster Beam Deposition (LECBD). We study how the competition between d-atom hybridization, complex structure, morphology and chemical affinity affects their intrinsic magnetic properties at the nanoscale. The structural and magnetic properties of these nanoalloys were investigated using various experimental techniques that include High Resolution Transmission Electron Microscopy (HRTEM), Superconducting Quantum Interference Device (SQUID) magnetometry, as well as synchrotron techniques such as Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Magnetic Circular Dichroism (XMCD). Depending on the chemical nature of the nanoalloys we observe different magnetic responses compared to their bulk counterparts. In particular, we show how specific relaxation in nanoalloys impacts their magnetic anisotropy; and how finite size effects (size reduction) inversely enhance their magnetic moment.

Thermal Diffusivity for III-VI Semiconductor Melts at Different Temperatures

NASA Technical Reports Server (NTRS)

Ban, H.; Li, C.; Lin, B.; Emoto, K.; Scripa, R. N.; Su, C.-H.; Lehoczky, S. L.

2004-01-01

The change of the thermal properties of semiconductor melts reflects the structural changes inside the melts, and a fundamental understanding of this structural transformation is essential for high quality semiconductor crystal growth process. This paper focused on the technical development and the measurement of thermal properties of III-VI semiconductor melts at high temperatures. Our previous work has improved the laser flash method for the specialized quartz sample cell. In this paper, we reported the results of our recent progress in further improvements of the measurement system by minimizing the free convection of the melt, adding a front IR detector, and placing the sample cell in a vacuum environment. The results for tellurium and selenium based compounds, some of which have never been reported in the literature, were obtained at different temperatures as a function of time. The data were compared with other measured thermophysical properties to shed light on the structural transformations of the melt.

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

Smedskjaer, Morten M., E-mail: mos@bio.aau.dk; Bauchy, Mathieu; Mauro, John C.

The properties of glass are determined not only by temperature, pressure, and composition, but also by their complete thermal and pressure histories. Here, we show that glasses of identical composition produced through thermal annealing and through quenching from elevated pressure can result in samples with identical density and mean interatomic distances, yet different bond angle distributions, medium-range structures, and, thus, macroscopic properties. We demonstrate that hardness is higher when the density increase is obtained through thermal annealing rather than through pressure-quenching. Molecular dynamics simulations reveal that this arises because pressure-quenching has a larger effect on medium-range order, while annealing hasmore » a larger effect on short-range structures (sharper bond angle distribution), which ultimately determine hardness according to bond constraint theory. Our work could open a new avenue towards industrially useful glasses that are identical in terms of composition and density, but with differences in thermodynamic, mechanical, and rheological properties due to unique structural characteristics.« less

Morphological Properties of Slender Ca II H Fibrils Observed by Sunrise II

NASA Astrophysics Data System (ADS)

Gafeira, R.; Lagg, A.; Solanki, S. K.; Jafarzadeh, S.; van Noort, M.; Barthol, P.; Blanco Rodríguez, J.; del Toro Iniesta, J. C.; Gandorfer, A.; Gizon, L.; Hirzberger, J.; Knölker, M.; Orozco Suárez, D.; Riethmüller, T. L.; Schmidt, W.

2017-03-01

We use seeing-free high spatial resolution Ca II H data obtained by the Sunrise observatory to determine properties of slender fibrils in the lower solar chromosphere. In this work we use intensity images taken with the SuFI instrument in the Ca II H line during the second scientific flight of the Sunrise observatory to identify and track elongated bright structures. After identification, we analyze theses structures to extract their morphological properties. We identify 598 slender Ca II H fibrils (SCFs) with an average width of around 180 km, length between 500 and 4000 km, average lifetime of ≈400 s, and average curvature of 0.002 arcsec-1. The maximum lifetime of the SCFs within our time series of 57 minutes is ≈2000 s. We discuss similarities and differences of the SCFs with other small-scale, chromospheric structures such as spicules of type I and II, or Ca II K fibrils.

Photovoltaic Performance of Inverted Polymer Solar Cells Using Hybrid Carbon Quantum Dots and Absorption Polymer Materials

NASA Astrophysics Data System (ADS)

Lim, Hwain; Lee, Kyu Seung; Liu, Yang; Kim, Hak Yong; Son, Dong Ick

2018-05-01

We report the synthesis and characterization of the carbon quantum dots (C-dots) easily obtained from citric acid and ethanediamine, and also investigated structural, optical and electrical properties. The C-dots have extraordinary optical and electrical features such as absorption of ultraviolet range and effective interface for charge separation and transport in active layer, which make them attractive materials for applications in photovoltaic devices (PV). The C-dots play important roles in charge extraction in the PV structures, they can be synthesized by a simple method and used to insert in active layer of polymer solar cells. In this study, we demonstrate that improve charge transport properties of inverted polymer solar cells (iPSCs) with C-dots and structural, optical and electrical properties of C-dots. As a result, iPSCs with C-dots showed enhancement of more than 30% compared with that of the contrast device in power conversion efficiency.

Structural and magnetic properties of new uniaxial nanocrystalline Pr5Co19 compound

NASA Astrophysics Data System (ADS)

Bouzidi, W.; Mliki, N.; Bessais, L.

2017-11-01

Highly-coercive nanocrystalline Pr5Co19 powders have been synthesized by mechanical milling for the first time. The structural properties are studied by X-ray diffraction and refined with Rietveld method. This analysis revealed that whatever annealing temperature, samples crystallize in the rhombohedral (3R) of Ce5Co19-type structure (space group R 3 bar m). The magnetization curve as a function of temperature shows a magnetic transition state at the Curie temperature TC = 690 K. The optimum hard magnetic properties have been obtained for Pr5Co19 milled for 5 h and annealed at 1048 K for 30 min. These alloys exhibit a coercivity of 15 kOe at room temperature. This high coercivity is attributed to the high uniaxial magnetocrystalline anisotropy, nanoscale grain size, and to the homogeneous nanostructure developed by mechanical milling process and subsequent annealing.

The effect of mechano-chemical treatment on structural properties of the drawn TiNi-based alloy wire

NASA Astrophysics Data System (ADS)

Anikeev, Sergey; Hodorenko, Valentina; Gunther, Victor; Chekalkin, Timofey; Kang, Ji-hoon; Kang, Seung-baik

2018-01-01

The rapid development of biomedical materials with the advanced functional characteristics is a challenging task because of the growing demands for better material properties in-clinically employed. Modern medical devices that can be implanted into humans have evolved steadily by replacing TiNi-based alloys for titanium and stainless steel. In this study, the effect of the mechano-chemical treatment on structural properties of the matrix and surface layer of the drawn TiNi-based alloy wire was assessed. A range of samples have been prepared using different drawing and etching procedures. It is clear from the results obtained that the fabricated samples show a composite structure comprising the complex matrix and textured oxycarbonitride spitted surface layer. The suggested method of surface treatment is a concept to increase the surface roughness for the enhanced bio-performance and better in vivo integration.

Spectral Response and Diagnostics of Biological Activity of Hydroxyl-Containing Aromatic Compounds

NASA Astrophysics Data System (ADS)

Tolstorozhev, G. B.; Mayer, G. V.; Bel'kov, M. V.; Shadyro, O. I.

2016-08-01

Using IR Fourier spectra and employing quantum-chemical calculations of electronic structure, spectra, and proton-acceptor properties, synthetic derivatives of aminophenol exhibiting biological activity in the suppression of herpes, influenza, and HIV viruses have been investigated from a new perspective, with the aim of establishing the spectral response of biological activity of the molecules. It has been experimentally established that the participation of the aminophenol hydroxyl group in intramolecular hydrogen bonds is characteristic of structures with antiviral properties. A quantum-chemical calculation of the proton-acceptor ability of the investigated aminophenol derivatives has shown that biologically active structures are characterized by a high proton-acceptor ability of oxygen of the hydroxyl group. A correlation that has been obtained among the formation of an intramolecular hydrogen bond, high proton-acceptor ability, and antiviral activity of substituted aminophenols enables us to predict the pharmacological properties of new medical preparations of the given class of compounds.

Analysis of thermoelectric properties of high-temperature complex alloys of nickel-base, iron-base and cobalt-base groups

NASA Technical Reports Server (NTRS)

Holanda, R.

1984-01-01

The thermoelectric properties alloys of the nickel-base, iron-base, and cobalt-base groups containing from 1% to 25% 106 chromium were compared and correlated with the following material characteristics: atomic percent of the principle alloy constituent; ratio of concentration of two constituents; alloy physical property (electrical resistivity); alloy phase structure (percent precipitate or percent hardener content); alloy electronic structure (electron concentration). For solid-solution-type alloys the most consistent correlation was obtained with electron concentration, for precipitation-hardenable alloys of the nickel-base superalloy group, the thermoelectric potential correlated with hardener content in the alloy structure. For solid-solution-type alloys, no problems were found with thermoelectric stability to 1000; for precipitation-hardenable alloys, thermoelectric stability was dependent on phase stability. The effects of the compositional range of alloy constituents on temperature measurement uncertainty are discussed.

Comparative study on structural and optical properties of CdS films fabricated by three different low-cost techniques

NASA Astrophysics Data System (ADS)

Ravichandran, K.; Philominathan, P.

2009-03-01

Highly crystalline and transparent cadmium sulphide films were fabricated at relatively low temperature by employing an inexpensive, simplified spray technique using perfume atomizer (generally used for cosmetics). The structural, surface morphological and optical properties of the films were studied and compared with that prepared by conventional spray pyrolysis using air as carrier gas and chemical bath deposition. The films deposited by the simplified spray have preferred orientation along (1 0 1) plane. The lattice parameters were calculated as a = 4.138 Å and c = 6.718 Å which are well agreed with that obtained from the other two techniques and also with the standard data. The optical transmittance in the visible range and the optical band gap were found as 85% and 2.43 eV, respectively. The structural and optical properties of the films fabricated by the simplified spray are found to be desirable for opto-electronic applications.

Nanostructured ZnO - its challenging properties and potential for device applications

NASA Astrophysics Data System (ADS)

Dimova-Malinovska, D.

2017-01-01

Nanostructured ZnO possessing interesting structural and optical properties offers challenging opportunities for innovative applications. In this lecture the review of the optical and structural properties of ZnO nanostructured layers is presented. It is shown that they have a direct impact on the parameters of devices involving ZnO. An analysis of current trends in the photovoltaic (PV) field shows that improved light harvesting and efficiency of solar cells can be obtained by implementing nanostructured ZnO layers to process advanced solar cell structures. Because of amenability to doping, high chemical stability, sensitivity to different adsorbed gases, nontoxicity and low cost ZnO attracted much attention for application as gas sensors. The sensitivity of nano-grain ZnO gas elements is comparatively high because of the grain-size effect. Application of nanostructured ZnO for gas sensors and for increasing of light harvesting in solar cells is demonstrated.

Comparative assessment of the microhardness and plastic degradation mechanism of deposited modulated coatings on mild steel

NASA Astrophysics Data System (ADS)

Fayomi, O. S. I.; Anawe, P. A. L.; Inegbenebor, A. O.; Udoye, N. E.

2018-05-01

Zinc based coatings modified with aluminium and tin inclusions were electrodeposited in chloride zinc sulfate electrolytes containing a metallic powder of titanium. It was found that presence of these particulates is suitable to obtain ZnAlSn-Ti composites coating that could help increase the microhardnesss characteristics and wear properties. The hardness and wear properties of the deposited coatings were examined with diamond base micro-hardness tester and CETR reciprocating sliding tester respectively. The structural properties were examined with the help of scanning electron microscope. It was observed that structural coating surface impact on the hardness propagation with increases from 33.4 to 299 kgf mm-2 (HVN40), and shows a considerably higher wear resistance from 2.351g/min to 0.002g/min. It is obvious that plastic deformation of the working steel structure is dependent on protective coating and the concentration of the individual particulate.

Structure and properties of clinical coralline implants measured via 3D imaging and analysis.

PubMed

Knackstedt, Mark Alexander; Arns, Christoph H; Senden, Tim J; Gross, Karlis

2006-05-01

The development and design of advanced porous materials for biomedical applications requires a thorough understanding of how material structure impacts on mechanical and transport properties. This paper illustrates a 3D imaging and analysis study of two clinically proven coral bone graft samples (Porites and Goniopora). Images are obtained from X-ray micro-computed tomography (micro-CT) at a resolution of 16.8 microm. A visual comparison of the two images shows very different structure; Porites has a homogeneous structure and consistent pore size while Goniopora has a bimodal pore size and a strongly disordered structure. A number of 3D structural characteristics are measured directly on the images including pore volume-to-surface-area, pore and solid size distributions, chord length measurements and tortuosity. Computational results made directly on the digitized tomographic images are presented for the permeability, diffusivity and elastic modulus of the coral samples. The results allow one to quantify differences between the two samples. 3D digital analysis can provide a more thorough assessment of biomaterial structure including the pore wall thickness, local flow, mechanical properties and diffusion pathways. We discuss the implications of these results to the development of optimal scaffold design for tissue ingrowth.

Common Structure in Different Physical Properties: Electrical Conductivity and Surface Waves Phase Velocity

NASA Astrophysics Data System (ADS)

Mandolesi, E.; Jones, A. G.; Roux, E.; Lebedev, S.

2009-12-01

Recently different studies were undertaken on the correlation between diverse geophysical datasets. Magnetotelluric (MT) data are used to map the electrical conductivity structure behind the Earth, but one of the problems in MT method is the lack in resolution in mapping zones beneath a region of high conductivity. Joint inversion of different datasets in which a common structure is recognizable reduces non-uniqueness and may improve the quality of interpretation when different dataset are sensitive to different physical properties with an underlined common structure. A common structure is recognized if the change of physical properties occur at the same spatial locations. Common structure may be recognized in 1D inversion of seismic and MT datasets, and numerous authors show that also 2D common structure may drive to an improvement of inversion quality while dataset are jointly inverted. In this presentation a tool to constrain MT 2D inversion with phase velocity of surface wave seismic data (SW) is proposed and is being developed and tested on synthetic data. Results obtained suggest that a joint inversion scheme could be applied with success along a section profile for which data are compatible with a 2D MT model.

Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water.

PubMed

Taleb Bendiab, W; Benomrane, B; Bounaceur, B; Dauchez, M; Krallafa, A M

2018-02-14

Theoretical investigations of a solute in liquid water at normal temperature and pressure can be performed at different levels of theory. Static quantum calculations as well as classical and ab initio molecular dynamics are used to completely explore the conformational space for large solvated molecular systems. In the classical approach, it is essential to describe all of the interactions of the solute and the solvent in detail. Water molecules are very often described as rigid bodies when the most commonly used interaction potentials, such as the SPCE and the TIP4P models, are employed. Recently, a physical model based upon a cluster of rigid water molecules with a tetrahedral architecture (AB 4 ) was proposed that describes liquid water as a mixture of both TIP4P and SPCE molecular species that occur in the proportions implied by the tetrahedral architecture (one central molecule versus four outer molecules; i.e., 20% TIP4P versus 80% SPCE molecules). In this work, theoretical spectroscopic data for a peptide strand were correlated with the structural properties of the peptide strand solvated in water, based on data calculated using different theoretical approaches and physical models. We focused on a particular peptide strand, KRFK (lysine-arginine-phenylalanine-lysine), found in the thrombospondin TSP-1, due to its interesting properties. As the activity and electronic structure of this system is strongly linked to its structure, we correlated its structure with charge-density maps obtained using different semi-empirical charge Q eq equations. The structural and thermodynamic properties obtained from classical simulations were correlated with ab initio molecular dynamics (AIMD) data. Structural changes in the peptide strand were rationalized in terms of the motions of atoms and groups of atoms. To achieve this, conformational changes were investigated using calculated infrared spectra for the peptide in the gas phase and in water solvent. The calculated AIMD infrared spectrum for the peptide was correlated with static quantum calculations of the molecular system based on a harmonic approach as well as the VDOS (vibrational density of states) spectra obtained using various classical solvent models (SPCE, TIP4P, and AB 4 ) and charge maps.

Low-carbon martensitic steels. Alloying and properties

NASA Astrophysics Data System (ADS)

Kleiner, L. M.; Shatsov, A. A.; Larinin, D. M.

2011-03-01

Requirements on the structure of a steel with structural strength and a set of characteristics higher than those of medium-carbon steels with a structure of tempered sorbite are formulated. Principles for choosing compositions for process-adaptable low-carbon martensitic steels are presented. The combination of carbon and alloying elements providing high stability of austenite in the ranges of normal and intermediate transformations is determined, which makes it possible to obtain lath martensite in slow cooling.

Enhancement of porous silicon photoluminescence property by lithium chloride treatment

NASA Astrophysics Data System (ADS)

Azaiez, Khawla; Zaghouani, Rabia Benabderrahmane; Khamlich, Saleh; Meddeb, Hosny; Dimassi, Wissem

2018-05-01

Porous silicon (PS) decorated by several nanostructured metal elements has still aroused interests as promising composites in many industrial applications. With the focus mainly on the synthesis, the aspect of stability against optical irradiation of such materials has so far not been thoroughly addressed. This work focuses primarily on the influence of lithium chloride solution (LiCl) treatment on the physical properties of PS. Variations in the structural and optoelectronic properties of PS were observed after immersion in (LiCl), as revealed by the obtained analyses. Moreover, enhanced photoluminescence (PL) property of the PS after passivation by lithium particles was clearly shown, and their presence on the surface of the microporous silicon was confirmed by FTIR spectroscopy and atomic force microscopy. An improvement of the minority carrier lifetime was also obtained, which was attributed to the decrease of the surface recombination velocity after LiCl treatment.

First principles study of structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 in cubic phase

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Silva, J. F. Rivas; Blas, A. Méndez

2018-07-01

In this work, we present the first principles calculations for structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in WIEN2k package. The exchange-correlation potential is treated with local density approximation (LDA) and generalized gradient approximation (GGA-PBE and PBESol). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (mBJ) also is employed for electronic and optical calculations due to that it gives very accurate band gap of solids. Our obtained structural parameters are in good agreement with experimental datas and other theoretical results. The energy band gap obtained with mBJ is 4.56 eV for CaZrO3 and 5.27 eV for CaHfO3. The hybridization of states of O atom with those of Zr and Hf atoms in CaZrO3 and CaHfO3, respectively, is observed. The spin-orbit coupling effect on electronic properties of considered compounds also is investigated. Finally, the linear optical properties of CaZrO3 and CaHfO3 are derived from their complex dielectric function calculated with mBJ potential for wide energy range up to 45 eV, and all of them analyzed in details.

Extraction of near-surface properties for a lossy layered medium using the propagator matrix

USGS Publications Warehouse

Mehta, K.; Snieder, R.; Graizer, V.

2007-01-01

Near-surface properties play an important role in advancing earthquake hazard assessment. Other areas where near-surface properties are crucial include civil engineering and detection and delineation of potable groundwater. From an exploration point of view, near-surface properties are needed for wavefield separation and correcting for the local near-receiver structure. It has been shown that these properties can be estimated for a lossless homogeneous medium using the propagator matrix. To estimate the near-surface properties, we apply deconvolution to passive borehole recordings of waves excited by an earthquake. Deconvolution of these incoherent waveforms recorded by the sensors at different depths in the borehole with the recording at the surface results in waves that propagate upwards and downwards along the array. These waves, obtained by deconvolution, can be used to estimate the P- and S-wave velocities near the surface. As opposed to waves obtained by cross-correlation that represent filtered version of the sum of causal and acausal Green's function between the two receivers, the waves obtained by deconvolution represent the elements of the propagator matrix. Finally, we show analytically the extension of the propagator matrix analysis to a lossy layered medium for a special case of normal incidence. ?? 2007 The Authors Journal compilation ?? 2007 RAS.

UV-vis and Raman spectroelectrochemical investigation of the redox behavior of poly(5-cyanoindole) in acidic aqueous solutions.

PubMed

Talbi, H; Billaud, D; Louarn, G; Pron, A

2000-03-01

Spectroelectrochemical properties of conducting poly(5-cyanoindole) films deposited on indium tin oxide (ITO) and platinum electrodes are investigated using UV-vis and resonant Raman spectroscopies. The transitions from undoped to semi-conducting state of P5CN require the partial oxidation of the polymer to create radical-cations by insertion of charge-neutralizing anions into the polymer. In order to obtain detailed structural information from the vibrational spectra, it is necessary to know the vibrational modes of oxidation-sensitive bands. Vibrational assignments were made on the basis of the results obtained on polyindole and P5CN in acetonitrile solution. The drastic changes in optical absorption and Raman spectra observed at various stage of oxidation were explained by the conversions between at least three different structures. On the basis of the Raman spectra, we have identified the vibrational modes associated with neutral and polaronic segments. The perturbation associated with the coexistence of these polaronic segments has been described as a quinoid structure growing on the expense of the benzoid one. The results obtained indicate that the molecular properties of the conducting polymers at various stages of an oxidation are better revealed by in-situ Raman spectra than by ex-situ studies.

Flower-like and hollow sphere-like WO{sub 3} porous nanostructures: Selective synthesis and their photocatalysis property

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

Huang, Jiarui, E-mail: jrhuang@mail.anhu.edu.cn; Xu, Xiaojuan; Gu, Cuiping, E-mail: cpgu2008@mail.anhu.edu.cn

Graphical abstract: -- Abstract: Nanoflake-based flower-like and hollow microsphere-like hydrated tungsten oxide architectures were selectively synthesized by acidic precipitation of sodium tungstate solution at mild temperature. Several techniques, such as X-ray diffraction, scanning electron microscopy, thermogravimetric-differential thermalgravimetric analysis, transmission electron microscopy, and Brunauer–Emmett–Teller N{sub 2} adsorption–desorption analyses, were used to characterize the structure and morphology of the products. The experimental results show that the nanoflake-based flower-like and hollow sphere-like WO{sub 3}·H{sub 2}O architectures can be obtained by changing the concentration of sodium tungstate solution. The possible formation process based on the aggregation–recrystallization mechanism is proposed. The corresponding tungsten oxide three-dimensionalmore » architectures were obtained after calcination at 450 °C. Finally, the obtained WO{sub 3} three-dimensional architectures were used as photocatalyst in the experiments. Compared with WO{sub 3} microflowers, the as-prepared WO{sub 3} hollow microspheres exhibit superior photocatalytic property on photocatalytic decomposition of Rhodamine B due to their hollow porous hierarchical structures.« less

Influence of hydrothermal synthesis parameters on the properties of hydroxyapatite nanoparticles.

PubMed

Kuśnieruk, Sylwia; Wojnarowicz, Jacek; Chodara, Agnieszka; Chudoba, Tadeusz; Gierlotka, Stanislaw; Lojkowski, Witold

2016-01-01

Hydroxyapatite (HAp) nanoparticles of tunable diameter were obtained by the precipitation method at room temperature and by microwave hydrothermal synthesis (MHS). The following parameters of the obtained nanostructured HAp were determined: pycnometric density, specific surface area, phase purity, lattice parameters, particle size, particle size distribution, water content, and structure. HAp nanoparticle morphology and structure were determined using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). X-ray diffraction measurements confirmed crystalline HAp was synthesized, which was pure in terms of phase. It was shown that by changing the synthesis parameters, the diameter of HAp nanoparticles could be controlled. The average diameter of the HAp nanoparticles was determined by Scherrer's equation via the Nanopowder XRD Processor Demo web application, which interprets the results of specific surface area and TEM measurements using the dark-field technique. The obtained nanoparticles with average particle diameter ranging from 8-39 nm were characterized by having homogeneous morphology with a needle shape and a narrow particle size distribution. Strong similarities were found when comparing the properties of some types of nanostructured hydroxyapatite with natural occurring apatite found in animal bones and teeth.

Structural Health Monitoring of a Composite Panel Based on PZT Sensors and a Transfer Impedance Framework.

PubMed

Dziendzikowski, Michal; Niedbala, Patryk; Kurnyta, Artur; Kowalczyk, Kamil; Dragan, Krzysztof

2018-05-11

One of the ideas for development of Structural Health Monitoring (SHM) systems is based on excitation of elastic waves by a network of PZT piezoelectric transducers integrated with the structure. In the paper, a variant of the so-called Transfer Impedance (TI) approach to SHM is followed. Signal characteristics, called the Damage Indices (DIs), were proposed for data presentation and analysis. The idea underlying the definition of DIs was to maintain most of the information carried by the voltage induced on PZT sensors by elastic waves. In particular, the DIs proposed in the paper should be sensitive to all types of damage which can influence the amplitude or the phase of the voltage induced on the sensor. Properties of the proposed DIs were investigated experimentally using a GFRP composite panel equipped with PZT networks attached to its surface and embedded into its internal structure. Repeatability and stability of DI indications under controlled conditions were verified in tests. Also, some performance indicators for surface-attached and structure-embedded sensors were obtained. The DIs' behavior was dependent mostly on the presence of a simulated damage in the structure. Anisotropy of mechanical properties of the specimen, geometrical properties of PZT network as well as, to some extent, the technology of sensor integration with the structure were irrelevant for damage indication. This property enables the method to be used for damage detection and classification.

Investigation of the Surface Stress in SiC and Diamond Nanocrystals by In-situ High Pressure Powder Diffraction Technique

NASA Technical Reports Server (NTRS)

Palosz, B.; Stelmakh, S.; Grzanka, E.; Gierlotka, S.; Zhao, Y.; Palosz, W.

2003-01-01

The real atomic structure of nanocrystals determines key properties of the materials. For such materials the serious experimental problem lies in obtaining sufficiently accurate measurements of the structural parameters of the crystals, since very small crystals constitute rather a two-phase than a uniform crystallographic phase system. As a result, elastic properties of nanograins may be expected to reflect a dual nature of their structure, with a corresponding set of different elastic property parameters. We studied those properties by in-situ high-pressure powder diffraction technique. For nanocrystalline, even one-phase materials such measurements are particularly difficult to make since determination of the lattice parameters of very small crystals presents a challenge due to inherent limitations of standard elaboration of powder diffractograms. In this investigation we used our methodology of the structural analysis, the 'apparent lattice parameter' (alp) concept. The methodology allowed us to avoid the traps (if applied to nanocrystals) of standard powder diffraction evaluation techniques. The experiments were performed for nanocrystalline Sic and GaN powders using synchrotron sources. We applied both hydrostatic and isostatic pressures in the range of up to 40 GPa. Elastic properties of the samples were examined based on the measurements of a change of the lattice parameters with pressure. The results show a dual nature of the mechanical properties (compressibilities) of the materials, indicating a complex, core-shell structure of the grains.

Analysis of the Atomic-Scale Defect Chemistry at Interfaces in Fluorite Structured Oxides by Electron Energy Loss Spectroscopy

DTIC Science & Technology

2001-11-01

electronic properties, i.e. oxygen coordination and cation valence at grain boundaries of the fluorite structured Gdo]2Ceo.gO 2_x ceramic membrane material...required to obtain a detailed understanding of the atomic scale phenomena in ceramics, as the polycrystalline nature of Gdo.2Ceo.802- ceramic membrane material

Advance study of fiber-reinforced self-compacting concrete

NASA Astrophysics Data System (ADS)

Mironova, M.; Ivanova, M.; Naidenov, V.; Georgiev, I.; Stary, J.

2015-10-01

Incorporation in concrete composition of steel macro- and micro - fiber reinforcement with structural function increases the degree of ductility of typically brittle cement-containing composites, which in some cases can replace completely or partially conventional steel reinforcement in the form of rods and meshes. Thus, that can reduce manufacturing, detailing and placement of conventional reinforcement, which enhances productivity and economic efficiency of the building process. In this paper, six fiber-reinforced with different amounts of steel fiber cement-containing self-compacting compositions are investigated. The results of some of their main strength-deformation characteristics are presented. Advance approach for the study of structural and material properties of these type composites is proposed by using the methods of industrial computed tomography. The obtained original tomography results about the microstructure and characteristics of individual structural components make it possible to analyze the effective macro-characteristics of the studied composites. The resulting analytical data are relevant for the purposes of multi-dimensional modeling of these systems. Multifactor structure-mechanical analysis of the obtained with different methods original scientific results is proposed. It is presented a conclusion of the capabilities and effectiveness of complex analysis in the studies to characterize the properties of self-compacting fiber-reinforced concrete.

Effects of graphene oxide doping on the structural and superconducting properties of YBa2Cu3O7-δ

NASA Astrophysics Data System (ADS)

Dadras, S.; Falahati, S.; Dehghani, S.

2018-05-01

In this research we reported the effects of graphene oxide (GO) doping on the structural and superconducting properties of YBa2Cu3O7-δ (YBCO) high temperature superconductors. We synthesized YBCO powder by sol-gel method. After calcination, the powder mixed with different weight percent (0, 0.1, 0.3, 0.7, 1 wt.%) of GO. Refinement of X-ray diffraction (XRD) was carried out by material analysis using diffraction (MAUD) program to obtain the structural parameters such as lattice parameters, site occupancy of different atoms and orthorhombicity value for the all samples. Results show that GO doping does not change the structure of YBCO compound, Cu (1), Cu (2) and oxygen sites occupancy. It seems that GO remains between the grains and can play the role of weak links. We found that GO addition to YBCO compound increases transition temperature (TC). The oxygen contents of the all GO-doped samples are increased with respect to the pure one. The strain (ɛ) of the samples obtained from Williamson-Hall method, varies with increasing of GO doping. The scanning electron microscopy (SEM) images of the samples show better YBCO grain connections by GO doping.

Self-similar transmission patterns induced by magnetic field effects in graphene

NASA Astrophysics Data System (ADS)

Rodríguez-González, R.; Rodríguez-Vargas, I.; Díaz-Guerrero, D. S.; Gaggero-Sager, L. M.

2018-07-01

In this work we study the propagation of Dirac electrons through Cantor-like structures in graphene. In concrete, we are considering structures with magnetic and electrostatic barriers arrange in Cantor-like fashion. The Dirac-like equation and the transfer matrix approach have been used to obtain the transmission properties. We found self-similar patterns in the transmission probability or transmittance once the magnetic field is incorporated. Moreover, these patterns can be connected with other ones at different scales through well-defined scaling rules. In particular, we have found two scaling rules that become a useful tool to describe the self-similarity of our system. The first expression is related to the generation and the second one to the length of the Cantor-like structure. As far as we know it is the first time that a special self-similar structure in conjunction with magnetic field effects give rise to self-similar transmission patterns. It is also important to remark that according to our knowledge it is fundamental to break some symmetry of graphene in order to obtain self-similar transmission properties. In fact, in our case the time-reversal symmetry is broken by the magnetic field effects.

Investigation of the structure and properties of a composite insert applied at laser welding of steel with titanium

NASA Astrophysics Data System (ADS)

Pugacheva, N. B.; Cherepanov, A. N.; Orishich, A. M.; Malikov, A. G.; Drozdov, V. O.; Mali, V. I.; Senaeva, E. I.

2017-10-01

Production of welded bimetallic structures of titanium and steel using a laser beam is a very urgent and important task in the shipbuilding, airspace and power engineering. Laser welding using an intermediate insert is one of the ways to solve this problem. In this paper, we present the results of experimental studies of formation of the structure and properties of composite insert, obtained by explosion welding, after its application at laser welding steel with titanium. A study of a four-layer composite insert obtained by explosion welding showed that it has no brittle intermetallic phases and defects in the form of cracks and pores. The boundaries between the plates to be welded in the composite insert have a characteristic wavy structure with narrow zones of mutual diffusion penetration of elements of the adjacent metals. It is established that the strength of the composite insert is comparable with the maximum strength of Grade 4 alloy, and the destruction of the product during the tensile tests in most cases occurred along the weakest component of the composite insert, i.e. the copper layer, whose strength was significantly increased due to the hardening that took place in the explosion welding.

Structure and properties of ZrB2, ZrSiB and ZrAlSiB cathode materials and coatings obtained by their magnetron sputtering

NASA Astrophysics Data System (ADS)

Iatsyuk, I. V.; Lemesheva, M. V.; Kiryukhantsev-Korneev, Ph V.; Levashov, E. A.

2018-04-01

The ceramic ZrB2, ZrSiB, and ZrAlSiB cathodes were manufactured by means of self-propagating high-temperature synthesis (SHS). The parameters of SHS process including dependence of the combustion temperature and rate on the initial temperature of the reaction mixtures, as well as values of effective activation energy were estimated. Cathodes were subjected to the magnetron sputtering in the argon atmosphere. The structure and properties of cathodes and coatings were studied by means of X-ray diffraction, scanning electron microscopy, energy-dispersive and glow discharge optical emission spectroscopy. Bulk ceramic samples and coatings were characterised in terms of their hardness, elastic modulus, elastic recovery, density, and residual porosity. Results obtained shows that cathodes posses homogeneous structure with low porosity level in range 2-6% and hardness between 10 and 17 GPa. Coatings demonstrate dense defect-free structure and contain nanocrystallites of h-ZrB2 phase. The grain size and hardness decrease from 8 down to 2 nm and from 37 down to 16 GPa with the addition of the silicon and aluminum dopes.

Structural and thermoelectric properties of A-site substituted (Sr1-x-yCaxNdy)TiO3 perovskites

NASA Astrophysics Data System (ADS)

Somaily, Hamoud H.

Detailed structural results and models are reported for a special class of A-site substituted perovskites, (Sr1-x-yCaxNd y)TiO3, obtained with high resolution NPD data as a function of temperature and Nd composition. Two series with various A-site concentrations were synthesized and investigated. Each series was designed to have a nominally constant tolerance factor. At room temperature (RT), I determine the space groups of the Sr-rich and Sr poor series as being tetragonal I4/mcm and orthorhombic Pbnm, respectively. The RT structures remain unchanged upon increasing the Nd3+ content. However, three different orthorhombic phases, Pbnm, Ibmm, Pbcm, are determined for the Sr-rich series as a function of decreasing temperature; whereas, for the Sr-poor series the orthorhombic Pbnm structure is found to persist throughout the full range of measured temperatures. A phase diagram is constructed and proposed in the temperature range 0-1000 K. Thermoelectric properties of (Sr 1-x-yCaxNdy)TiO3 were also investigated and the best figure of merit ZT=0.07 was obtained with the Sr-rich series.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

GLOBAL PROPERTIES OF FULLY CONVECTIVE ACCRETION DISKS FROM LOCAL SIMULATIONS

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

Bodo, G.; Ponzo, F.; Rossi, P.

2015-08-01

We present an approach to deriving global properties of accretion disks from the knowledge of local solutions derived from numerical simulations based on the shearing box approximation. The approach consists of a two-step procedure. First, a local solution valid for all values of the disk height is constructed by piecing together an interior solution obtained numerically with an analytical exterior radiative solution. The matching is obtained by assuming hydrostatic balance and radiative equilibrium. Although in principle the procedure can be carried out in general, it simplifies considerably when the interior solution is fully convective. In these cases, the construction ismore » analogous to the derivation of the Hayashi tracks for protostars. The second step consists of piecing together the local solutions at different radii to obtain a global solution. Here we use the symmetry of the solutions with respect to the defining dimensionless numbers—in a way similar to the use of homology relations in stellar structure theory—to obtain the scaling properties of the various disk quantities with radius.« less

Effect of Annealing Temperature on Structural, Optical, and Electrical Properties of Sol-Gel Spin-Coating-Derived Cu2ZnSnS4 Thin Films

NASA Astrophysics Data System (ADS)

Hosseinpour, Rabie; Izadifard, Morteza; Ghazi, Mohammad Ebrahim; Bahramian, Bahram

2018-02-01

The effect of annealing temperature on structural, optical, and electrical properties of Cu2ZnSnS4 (CZTS) thin films grown on a glass substrate by spin coating sol-gel technique has been studied. Structural study showed that all samples had kesterite crystalline structure. Scanning electron microscopy images showed that the crystalline quality of the samples was improved by heat treatment. Optical study showed that the energy gap values for the samples ranged from 1.55 eV to 1.78 eV. Moreover, good optical conductivity values (1012 S-1 to 1014 S-1) were obtained for the samples. Investigation of the electrical properties of the CZTS thin films showed that the carrier concentration increased significantly with the annealing temperature. The photoelectrical behavior of the samples revealed that the photocurrent under light illumination increased significantly. Overall, the results show that the CZTS thin films annealed at 500°C had better structural, optical, and electrical properties and that such CZTS thin films are desirable for use as absorber layers in solar cells. The photovoltaic properties of the CZTS layer annealed at 500°C were also investigated and the associated figure of merit calculated. The results showed that the fabricated ZnS-CZTS heterojunction exhibited good rectifying behavior but rather low fill factor.

Magnetic properties of Zn0.9(Mn0.05,Ni0.05)O nanoparticle: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Mounkachi, O.; Lakhal, M.; Labrim, H.; Hamedoun, M.; Benyoussef, A.; El Kenz, A.; Loulidi, M.; Bhihi, M.

2012-06-01

The crystalline and magnetic properties of 5% Mn and 5% Ni co-doped nanocrystalline ZnO particles, obtained by the co-precipitation method, are performed. X-ray diffraction data revealed that Zn0.90Mn0.05Ni0.05O crystallizes in the monophasic wurtzite structure. DC magnetization measurement showed that the samples are paramagnetic at room temperature. However, a large increase in the magnetization is observed below 50 K. This behavior, along with the negative value of Weiss constant obtained from the linear fit of magnetic susceptibility data below room temperature, indicates ferrimagnetic behavior. The ferrimagnetic properties observed at low temperature are explained and confirmed from ab-initio calculations using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation.

Tunable dichroic polarization beam splitter created by one-step holographic photoalignment using four-beam polarization interferometry

NASA Astrophysics Data System (ADS)

Kawai, Kotaro; Sakamoto, Moritsugu; Noda, Kohei; Sasaki, Tomoyuki; Kawatsuki, Nobuhiro; Ono, Hiroshi

2017-01-01

A tunable dichroic polarization beam splitter (tunable DPBS) simultaneously performs the follow functions: 1. Separation of a polarized incident beam into multiple pairs of orthogonally polarized beams; 2. Separation of the propagation direction of two wavelength incident beams after passing through the tunable DPBS; and 3. Control of both advanced polarization and wavelength separation capabilities by varying the temperature of the tunable DPBS. This novel complex optical property is realized by diffraction phenomena using a designed three-dimensional periodic structure of aligned liquid crystals in the tunable DPBS, which was fabricated quickly with precision in a one-step photoalignment using four-beam polarization interferometry. In experiments, we demonstrated that these diffraction properties are obtained by entering polarized beams of wavelengths 532 nm and 633 nm onto the tunable DPBS. These diffraction properties are described using the Jones calculus in a polarization propagation analysis. Of significance is that the aligned liquid crystal structure needed to obtain these diffraction properties was proposed based on a theoretical analysis, and these properties were then demonstrated experimentally. The tunable DPBS can perform several functions of a number of optical elements such as wave plates, polarization beam splitter, dichroic beam splitter, and tunable wavelength filter. Therefore, the tunable DPBS can contribute to greater miniaturization, sophistication, and cost reduction of optical systems used widely in applications, such as optical measurements, communications, and information processing.

Quantum Size Effects in Transport Properties of Bi2Te3 Topological Insulator Thin Films

NASA Astrophysics Data System (ADS)

Rogacheva, E. I.; Budnik, A. V.; Nashchekina, O. N.; Meriuts, A. V.; Dresselhaus, M. S.

2017-07-01

Bi2Te3 compound and Bi2Te3-based solid solutions have attracted much attention as promising thermoelectric materials for refrigerating devices. The possibility of enhancing the thermoelectric efficiency in low-dimensional structures has stimulated studies of Bi2Te3 thin films. Now, interest in studying the transport properties of Bi2Te3 has grown sharply due to the observation of special properties characteristic of three-dimensional (3D) topological insulators in Bi2Te3. One of the possible manifestations of quantum size effects in two-dimensional structures is an oscillatory behavior of the dependences of transport properties on film thickness, d. The goal of this work is to summarize our earlier experimental results on the d-dependences of transport properties of Bi2Te3 thin films obtained by thermal evaporation in a vacuum on glass substrates, and to present our new results of theoretical calculations of the oscillations periods within the framework of the model of an infinitely deep potential well, which takes into account the dependence of the Fermi energy on d and the contribution of all energy subbands below the Fermi level to the conductivity. On the basis of the data obtained, some general regularities and specificity of the quantum size effects manifestation in 3D topological insulators are established.

DFT Studies of Graphene-Functionalised Derivatives of Capecitabine

NASA Astrophysics Data System (ADS)

Aramideh, Mehdi; Mirzaei, Mahmoud; Khodarahmi, Ghadamali; Gülseren, Oğuz

2017-11-01

Cancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug design and delivery purposes. Within this work, the graphene (Gr)-functionalised derivatives of capecitabine (CAP), as a representative anticancer, have been studied based on density functional theory calculations. Two different sizes of Gr molecular models have been used for the functionalisation of CAP counterparts, CAP-Gr3 and CAP-Gr5, to explore the effects of Gr-functionalisation on the original properties of CAP. All singular and functionalised molecular models have been optimised and the molecular and atomic scale properties have been evaluated for the optimised structures. Higher formation favourability has been obtained for CAP-Gr5 in comparison with CAP-Gr3 and better structural stability has been obtained in the water-solvated system than the isolated gas-phase system for all models. The CAP-Gr5 model could play a better role of electron transferring in comparison with the CAP-Gr3 model. As a concluding remark, the molecular properties of CAP changed from singular to functionalised models whereas the atomic properties remained almost unchanged, which is expected for a carrier not to use significant perturbations to the original properties of the carried counterpart.

Multiscale properties of weighted total variation flow with applications to denoising and registration.

PubMed

Athavale, Prashant; Xu, Robert; Radau, Perry; Nachman, Adrian; Wright, Graham A

2015-07-01

Images consist of structures of varying scales: large scale structures such as flat regions, and small scale structures such as noise, textures, and rapidly oscillatory patterns. In the hierarchical (BV, L(2)) image decomposition, Tadmor, et al. (2004) start with extracting coarse scale structures from a given image, and successively extract finer structures from the residuals in each step of the iterative decomposition. We propose to begin instead by extracting the finest structures from the given image and then proceed to extract increasingly coarser structures. In most images, noise could be considered as a fine scale structure. Thus, starting the image decomposition with finer scales, rather than large scales, leads to fast denoising. We note that our approach turns out to be equivalent to the nonstationary regularization in Scherzer and Weickert (2000). The continuous limit of this procedure leads to a time-scaled version of total variation flow. Motivated by specific clinical applications, we introduce an image depending weight in the regularization functional, and study the corresponding weighted TV flow. We show that the edge-preserving property of the multiscale representation of an input image obtained with the weighted TV flow can be enhanced and localized by appropriate choice of the weight. We use this in developing an efficient and edge-preserving denoising algorithm with control on speed and localization properties. We examine analytical properties of the weighted TV flow that give precise information about the denoising speed and the rate of change of energy of the images. An additional contribution of the paper is to use the images obtained at different scales for robust multiscale registration. We show that the inherently multiscale nature of the weighted TV flow improved performance for registration of noisy cardiac MRI images, compared to other methods such as bilateral or Gaussian filtering. A clinical application of the multiscale registration algorithm is also demonstrated for aligning viability assessment magnetic resonance (MR) images from 8 patients with previous myocardial infarctions. Copyright © 2015. Published by Elsevier B.V.

Experimental study and constitutive modeling of the viscoelastic mechanical properties of the human prolapsed vaginal tissue.

PubMed

Peña, Estefania; Calvo, B; Martínez, M A; Martins, P; Mascarenhas, T; Jorge, R M N; Ferreira, A; Doblaré, M

2010-02-01

In this paper, the viscoelastic mechanical properties of vaginal tissue are investigated. Using previous results of the authors on the mechanical properties of biological soft tissues and newly experimental data from uniaxial tension tests, a new model for the viscoelastic mechanical properties of the human vaginal tissue is proposed. The structural model seems to be sufficiently accurate to guarantee its application to prediction of reliable stress distributions, and is suitable for finite element computations. The obtained results may be helpful in the design of surgical procedures with autologous tissue or prostheses.

Structural, electrical and mechanical properties of selenium doped thallium based high-temperature superconductors

NASA Astrophysics Data System (ADS)

Cavdar, S.; Kol, N.; Koralay, H.; Ozturk, O.; Asikuzun, E.; Tasci, A. T.

2016-01-01

In this study, highly-refined chemical powders were synthesized by having them ready in appropriate stoichiometric proportions with conventional solid state reaction method so that they would produce the superconductor TlPb0.3Sr2Ca1-xSexCu2Oy (x = 0; 0.4; 0.6; 1.0). This study aims to understand effect of the selenium doping on the superconducting, structural and mechanical properties of the aforementioned superconducting material. The effect of the doping rates on the structural and electrical properties of the sample has been identified. Electrical characteristics of the TlPb0.3Sr2Ca1-xSexCu2Oy material were measured using standard four point probe method. Structural characteristics were examined with the powder X-ray diffractometer (XRD) and scanning electron microscope (SEM). Mechanical properties were analyzed with Vickers microhardness measurements on the sample surface. According to the results, it was observed that the reflection comes from the (00l) and parallel planes increased with Se doping. Particle size increases with increasing doping ratio. According to results of the mechanical measurements, all samples exhibit indentation size effect (ISE) behavior. Comparing the obtained results with theoretical studies, it was understood that Hays Kendall approach is the best method in determination of mechanical properties and analyzing microhardness of the materials.

Effect of Mo and Ti doping concentration on the structural and optical properties of ZnS nanoparticles

NASA Astrophysics Data System (ADS)

Naz, Hina; Ali, Rai Nauman; Zhu, Xingqun; Xiang, Bin

2018-06-01

In this paper, we report the effect of single phase Mo and Ti doping concentration on the structural and optical properties of the ZnS nanoparticles. The structural and optical properties of the as-synthesized samples have been examined by x-ray diffraction, transmission electron microscopy (TEM), UV-visible near infrared absorption spectroscopy and x-ray photoelectron spectroscopy. TEM characterizations reveal a variation in the doped ZnS nanoparticle size distribution by utilizing different dopants of Mo and Ti. In absorption spectra, a clear red shift of 14 nm is observed with increasing Mo concentration as compared to pure ZnS nanoparticles, while by increasing Ti doping concentration, blue shift of 14 nm is obtained. Moreover, it demonstrates that the value of energy band gap decreases from 4.03 eV to 3.89 eV in case of Mo doping. However, the value of energy band gap have shown a remarkable increase from 4.11 eV to 4.27 eV with increasing Ti doping concentration. Our results provide a new pathway to understand the effect of Mo and Ti doping concentrations on the structural and optical properties of ZnS nanoparticles as it could be the key to tune the properties for future optoelectronic devices.

Effect of extrusion process on the functional properties of high amylose corn starch edible films and its application in mango (Mangifera indica L.) cv. Tommy Atkins.

PubMed

Calderón-Castro, Abraham; Vega-García, Misael Odín; de Jesús Zazueta-Morales, José; Fitch-Vargas, Perla Rosa; Carrillo-López, Armando; Gutiérrez-Dorado, Roberto; Limón-Valenzuela, Víctor; Aguilar-Palazuelos, Ernesto

2018-03-01

Starch is an attractive raw material as ingredient for edible film manufacture because of its low cost, abundant availability, renewability, and biodegradability. Nevertheless, starch based films exhibit several disadvantages such as brittleness and poor mechanical and barrier properties, which restrict its application for food packaging. The use of the extrusion technology as a pretreatment of the casting technique to change the starch structure in order to obtain edible films, may constitute an alternative to generate coatings with good functional properties and maintain longer the postharvest quality and shelf life of fruits. For this reason, the objective of this study was to optimize the conditions of an extrusion process to obtain a formulation of modified starch to elaborate edible films with good functional properties using the casting technique and assess the effect during the storage when applied on a model fruit. The best conditions of the extrusion process and concentration of plasticizers were obtained using response surface methodology. From optimization study, it was found that appropriate conditions to obtain starch edible films with the best mechanical and barrier properties were an extrusion temperature of 100 °C and a screw speed of 120 rpm, while the glycerol content was 16.73%. Also, once applied in fruit, the loss of quality attributes was diminished.

Microstructure evolution in dissimilar AA6060/copper friction stir welded joints

NASA Astrophysics Data System (ADS)

Kalashnikova, T. A.; Shvedov, M. A.; Vasilyev, P. A.

2017-12-01

Friction stir welding process has been applied for making a dissimilar copper/aluminum alloy joint. The grain microstructure and mechanical properties of the obtained joint were studied. The structure of the cross-section of the FSW compound was analyzed. The microstructural evolution of the joint was examined using optical microscopy. The mechanical properties of the intermetallic particles were evaluated by measuring the microhardness according to the Vickers method. The microhardness of the intermetallic particles was by a factor of 4 lower than that of the particles obtained by fusion welding. The results of the investigations enable using friction stir welding for making dissimilar joints.

Preparation and Optoelectrical Properties of p-CuO/n-Si Heterojunction by a Simple Sol-Gel Method

NASA Astrophysics Data System (ADS)

He, Bo; Xu, Jing; Ning, Huanpo; Zhao, Lei; Xing, Huaizhong; Chang, Chien-Cheng; Qin, Yuming; Zhang, Lei

The Cuprous oxide (CuO) thin film was prepared on texturized Si wafer by a simple sol-gel method to fabricate p-CuO/n-Si heterojunction photoelectric device. The novel sol-gel method is very cheap and convenient. The structural, optical and electrical properties of the CuO film were studied by X-ray diffraction (XRD), Scanning Electron Microscope (SEM), X-ray photoelectron spectroscopy (XPS), UV-Vis spectrophotometer and Hall effect measurement. A good nonlinear rectifying behavior is obtained for the p-CuO/n-Si heterojunction. Under reverse bias, good photoelectric behavior is obtained.

Thiol-modified MoS2 nanosheets as a functional layer for electrical bistable devices

NASA Astrophysics Data System (ADS)

Li, Guan; Tan, Fenxue; Lv, Bokun; Wu, Mengying; Wang, Ruiqi; Lu, Yue; Li, Xu; Li, Zhiqiang; Teng, Feng

2018-01-01

Molybdenum disulfide nanosheets have been synthesized by one-pot method using 1-ODT as sulfur source and surfactant. The structure, morphology and optical properties of samples were investigated by XRD, FTIR, Abs spectrum and TEM patterns. The XRD pattern indicated that the as-obtained MoS2 belong to hexagonal system. The as-obtained MoS2 nanosheets blending with PVK could be used to fabricate an electrically bistable devices through a simple spin-coating method and the device exhibited an obvious electrical bistability properties. The charge transport mechanism of the device was discussed based on the filamentary switching models.

Adsorption of cyanogen chloride on the surface of boron nitride nanotubes for CNCl sensing

NASA Astrophysics Data System (ADS)

Movlarooy, Tayebeh; Fadradi, Mahboobeh Amiri

2018-05-01

The adsorption of CNCl gas, on the surface of boron nitride nanotubes in pure form, as well as doped with Al and Ga, based on the density functional theory (DFT) has been studied. The electron and structural properties of pristine and doped nanotubes have been investigated. By calculating the adsorption energy, the most stable positions and the equilibrium distance are obtained, and charge transferred and electronic properties have been calculated. The most stable molecule adsorption position for pure nanotube is obtained at the center of the hexagon and for doped nanotube above the impurity atom from N side.

Experimental Characterization of Aluminum-Based Hybrid Composites Obtained Through Powder Metallurgy

NASA Astrophysics Data System (ADS)

Marcu, D. F.; Buzatu, M.; Ghica, V. G.; Petrescu, M. I.; Popescu, G.; Niculescu, F.; Iacob, G.

2018-06-01

The paper presents some experimental results concerning fabrication through powder metallurgy (P/M) of aluminum-based hybrid composites - Al/Al2O3/Gr. In order to understand the mechanisms that occur during the P/M processes of obtaining Al/Al2O3/Gr composite, we correlated the physical characteristics with their micro-structural characteristics. The characterization was performed using analysis techniques specific for P/M process, SEM-EDS and XRD analyses. Micro-structural characterization of the composites has revealed fairly uniform distribution this resulting in good properties of the final composite material.

Structural, electrical and optical properties of Al-Sn codoped ZnO transparent conducting layer deposited by spray pyrolysis technique

NASA Astrophysics Data System (ADS)

Bedia, A.; Bedia, F. Z.; Aillerie, M.; Maloufi, N.

2017-11-01

Low cost Al-Sn codoped ZnO (ATZO) Transparent Conductive Oxide films were deposited by spray pyrolysis on glass substrate. The influence of Al-Sn codoping on the structural, optical and electrical properties of ZnO thin films was studied by comparing the same properties obtained in undoped ZnO, Al doped ZnO (AZO) and Sn doped ZnO (TZO) thin films. The so-obtained films crystallized in hexagonal wurtzite structure. The morphology and structural defects have been investigated by both High resolution Field Effect Scanning Electron Microscopy (FE-SEM) and Raman spectroscopy at 532 nm excitation source. In the visible region, the undoped and doped films show an average transmittance of the order of 85%, while for ATZO thin film, it is of the order of 72%, which points out a degradation of the optical properties due to the co-doping. The optical band gap of ATZO thin film achieves 3.31eV and this shift, compared to the referred samples is attributed to the Burstein-Moss (BM) and band gap narrowing (BGN) opposite effects which is due to the increase of the carrier concentration in degenerate semiconductors. Within all the samples, the ATZO thin film exhibits the lowest electrical resistivity of 4.56 × 10-3 Ωcm with a Hall mobility equal to 2.13 cm2 V-1s-1, and the highest carrier concentration of 6.41 × 1020 cm-3. The performance of ATZO transparent conductive oxide film are determined by its figure of merit (φTC), found equal to 1.69 10-4 Ω-1, which is a suitable value for potentially high-performance solar cell applications.

Polyethyleneimine patterns obtained by laser-transfer assisted by a Dynamic Release Layer onto Themanox soft substrates for cell adhesion study

NASA Astrophysics Data System (ADS)

Dinca, V.; Mattle, T.; Palla Papavlu, A.; Rusen, L.; Luculescu, C.; Lippert, T.; Dinescu, M.

2013-08-01

The use of LIFT (Laser Induced Forward Transfer) for localized and high spatial resolution printing of many types of functional organic and inorganic, biological or synthetic materials onto substrates is an effective method in various domains (electronics, sensors, and surface biofunctionalization). Although extensive research has been dedicated to the LIFT process in the last years, there is an increasing interest for combining the advantages of this technique with specific materials characteristics for obtaining localized structures or for creating physical guidance structures that could be used as biological scaffolds. Within this context, we aim to study a new aspect related to combining the advantages of Dynamic Release Layer assisted LIFT (DRL-LIFT) with a soft substrate (i.e. Thermanox) for obtaining surface functionalization with micro and nano "porous" polymeric structures. The structures obtained with different topographical properties were evaluated by scanning electron microscopy, atomic force microscopy, optical and fluorescence microscopy. Subsequently, the structures were used as a base for cellular behavior study platforms. Preliminary in vitro tests involving two types of cells, fibroblast and oligodendrocytes, were performed on these LIFT printed platforms.

Influence of Network Structure on Glass Transition Temperature of Elastomers

PubMed Central

Bandzierz, Katarzyna; Reuvekamp, Louis; Dryzek, Jerzy; Dierkes, Wilma; Blume, Anke; Bielinski, Dariusz

2016-01-01

It is generally believed that only intermolecular, elastically-effective crosslinks influence elastomer properties. The role of the intramolecular modifications of the polymer chains is marginalized. The aim of our study was the characterization of the structural parameters of cured elastomers, and determination of their influence on the behavior of the polymer network. For this purpose, styrene-butadiene rubbers (SBR), cured with various curatives, such as DCP, TMTD, TBzTD, Vulcuren®, DPG/S8, CBS/S8, MBTS/S8 and ZDT/S8, were investigated. In every series of samples a broad range of crosslink density was obtained, in addition to diverse crosslink structures, as determined by equilibrium swelling and thiol-amine analysis. Differential scanning calorimetry (DSC) and dynamic mechanical analysis (DMA) were used to study the glass transition process, and positron annihilation lifetime spectroscopy (PALS) to investigate the size of the free volumes. For all samples, the values of the glass transition temperature (Tg) increased with a rise in crosslink density. At the same time, the free volume size proportionally decreased. The changes in Tg and free volume size show significant differences between the series crosslinked with various curatives. These variations are explained on the basis of the curatives’ structure effect. Furthermore, basic structure-property relationships are provided. They enable the prediction of the effect of curatives on the structural parameters of the network, and some of the resulting properties. It is proved that the applied techniques—DSC, DMA, and PALS—can serve to provide information about the modifications to the polymer chains. Moreover, on the basis of the obtained results and considering the diversified curatives available nowadays, the usability of “part per hundred rubber” (phr) unit is questioned. PMID:28773731

Pd-Ni-MWCNT nanocomposite thin films: preparation and structure

NASA Astrophysics Data System (ADS)

Kozłowski, Mirosław; Czerwosz, ElŻbieta; Sobczak, Kamil

2017-08-01

The properties of nanocomposite palladium-nickel-multi-walled (Pd-Ni-MWCNT) films deposited on aluminum oxide (Al2O3) substrate have been prepared and investigated. These films were obtained by 3 step process consisted of PVD/CVD/PVD methods. The morphology and structure of the obtained films were characterized by Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) techniques at various stages of the film formation. EDX spectrometer was used to measurements of elements segregation in the obtained film. TEM and STEM (Scanning Transmission Electron Microscopy) observations showed MWCNTs decorated with palladium nanoparticles in the film obtained in the last step of film formation (final PVD process). The average size of the palladium nanoparticles observed both on MWCNTs and carbonaceous matrix does not exceed 5 nm. The research was conducted on the use of the obtained films as potential sensors of gases (e.g. H2, NH3, CO2) and bio-sensors or optical sensors.

EHME: a new word database for research in Basque language.

PubMed

Acha, Joana; Laka, Itziar; Landa, Josu; Salaburu, Pello

2014-11-14

This article presents EHME, the frequency dictionary of Basque structure, an online program that enables researchers in psycholinguistics to extract word and nonword stimuli, based on a broad range of statistics concerning the properties of Basque words. The database consists of 22.7 million tokens, and properties available include morphological structure frequency and word-similarity measures, apart from classical indexes: word frequency, orthographic structure, orthographic similarity, bigram and biphone frequency, and syllable-based measures. Measures are indexed at the lemma, morpheme and word level. We include reliability and validation analysis. The application is freely available, and enables the user to extract words based on concrete statistical criteria 1 , as well as to obtain statistical characteristics from a list of words

Structural, Electronic and Elastic Properties of Half-Heusler Alloys CrNiZ (Z = Al, Si, Ge and As)

NASA Astrophysics Data System (ADS)

Zitouni, A.; Benstaali, W.; Abbad, A.; Lantri, T.; Bouadjemi, B.; Aziz, Z.

2018-06-01

In the present work, a self-consistent ab-initio calculation using the full- potential linearized augmented plane wave (FP-LAPW) method within the framework of the spin-polarized density functional theory (DFT) was used to study the structural, electronic, magnetic and elastic properties of the half Heusler alloys CrNiZ (Z = Al, Si, Ge and As) in three phases ( α, β and γ phases). The generalized gradient approximation (GGA) described by Perdew-Burke-Ernzerhof (PBE) was used. The results obtained for the spin-polarized band structure and the density of states show a halfmetallic behavior for the four compounds. The elastic constants ( C ij ) show that our compounds are ductile, stiff and anisotropic.

Accurate structure, thermodynamics and spectroscopy of medium-sized radicals by hybrid Coupled Cluster/Density Functional Theory approaches: the case of phenyl radical

PubMed Central

Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina

2015-01-01

The CCSD(T) model coupled with extrapolation to the complete basis-set limit and additive approaches represents the “golden standard” for the structural and spectroscopic characterization of building blocks of biomolecules and nanosystems. However, when open-shell systems are considered, additional problems related to both specific computational difficulties and the need of obtaining spin-dependent properties appear. In this contribution, we present a comprehensive study of the molecular structure and spectroscopic (IR, Raman, EPR) properties of the phenyl radical with the aim of validating an accurate computational protocol able to deal with conjugated open-shell species. We succeeded in obtaining reliable and accurate results, thus confirming and, partly, extending the available experimental data. The main issue to be pointed out is the need of going beyond the CCSD(T) level by including a full treatment of triple excitations in order to fulfil the accuracy requirements. On the other hand, the reliability of density functional theory in properly treating open-shell systems has been further confirmed. PMID:23802956

Structural, optical and NO2 gas sensing properties of ZnMgO thin films prepared by the sol gel method

NASA Astrophysics Data System (ADS)

Chebil, W.; Boukadhaba, M. A.; Madhi, I.; Fouzri, A.; Lusson, A.; Vilar, C.; Sallet, V.

2017-01-01

In this present work, ZnO and ZnMgO thin films prepared by a sol-gel process were deposited on glass substrates via spin coating technique. The structural, morphological and optical properties of the obtained films were investigated. X-ray diffraction study revealed that all layers exhibit a hexagonal wurtzite structure without any secondary phase segregation. The atomic force microscopy (AFM) depicts that the grains size of ours samples decreases as magnesium content increases. The absorption spectra obtained on ZnMgO thin films show a band gap tuning from 3.19 to 3.36 eV, which is also consistent with blue shifting of near-band edge PL emission, measured at low temperature. The incorporated amount of magnesium was calculated and confirmed by EDX. The gas sensing performances were tested in air containing NO2 for different operating temperatures. The experimental result exhibited that ZnMgO sensors shows a faster response and recovery time than the ZnO thin films. The resistivity and the sensor response as function of Mg content were also investigated.

Generation of conductivity through transfer charge properties, for polyesters and polyamides with characteristic functional groups

NASA Astrophysics Data System (ADS)

Gonzalez, Carmen; Tagle, Luis Hernan; Terraza, Claudio A.; Barriga, Andres; Cabrera, A. L.; Volkmann, Ulrich G.

2011-03-01

Electro-optic properties of σ -conjugated polymers, as polysilylene; are associated with electron conjugation in the silicon atom, which allows a significant delocalization of electrons along of the chain. Thus, the conductivity is intimately connected to the mobility of charge carriers, which in turn depends on the structure and morphology of the system. We report the characterization of polyesters (PEFs) and polyamides (PAFs). Film thicknesses were obtained by ellipsometry. The vibration frequencies of the groups were determined by FT-IR and corroborated by Raman spectroscopy. Structural information was obtained from X-Ray diffraction (XRD). The structural and surface morphology were studied by scanning electron microscope (SEM). Electrical conductivity of the polymers was measured before and after exposure to iodine vapor, for films of different thicknesses. Morphological differentiation was studied by energy dispersive microscopy (EDX), showing a regular distribution of iodine within the polymer. Preliminary conductivity measurements showed adverse effects when oxidation of the polymer films is induced These effects are related to a certain grade of disorder within the system

Structural and magnetic properties of Nd0.67Ba0.33MnO3 manganites with partial replacement of Fe and Cu at Mn-site

NASA Astrophysics Data System (ADS)

Sudakshina, B.; Arun, B.; Chandrasekhar, K. Devi; Yang, H. D.; Vasundhara, M.

2018-06-01

We have investigated the structural and magnetic properties of Nd0.67Ba0.33MnO3 manganite and partial replacement of Mn with Fe and Cu compounds followed by X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS) and vibrating sample magnetometer (VSM). The Rietveld refinement of XRD indicates orthorhombic crystal structure with I-mma space group for all the compounds and thus obtained lattice parameters confirm the presence of co-operative Jahn-Teller effect. XRD and XAS spectra results suggests the existence of Fe3+ in Fe-substituted compound where as a mixed state of Cu2+ and Cu3+ ions in the Cu-substituted compound. The ferromagnetic (FM) to paramagnetic (PM) transition and magnetic moment is found to decrease upon the substitution of Fe and Cu atoms because of the suppression of double exchange interaction. The theoretically obtained and experimentally determined values of effective PM moment and saturation magnetic moment confirms the presence of inhomogeneous magnetic states containing FM and antiferromagnetic clusters in all the studied compounds.

Ab Initio Calculation of XAFS Debye-Waller Factors for Crystalline Materials

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas

2007-02-01

A direct an accurate technique for calculating the thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWF) for materials of crystalline structure is presented. Using the Density Functional Theory (DFT) under the hybrid X3LYP functional, a library of MnO spin—optimized clusters are built and their phonon spectrum properties are calculated; these properties in the form of normal mode eigenfrequencies and eigenvectors are in turn used for calculation of the single and multiple scattering XAFS DWF. DWF obtained via this technique are temperature dependent expressions and can be used to substantially reduce the number of fitting parameters when experimental spectra are fitted with a hypothetical structure without any ad hoc assumptions. Due to the high computational demand a hybrid approach of mixing the DFT calculated DWF with the correlated Debye model for inner and outer shells respectively is presented. DFT obtained DWFs are compared with corresponding values from experimental XAFS spectra on manganosite. The cluster size effect and the spin parameter on the DFT calculated DWFs are discussed.

Reverse-transformation austenite structure control with micro/nanometer size

NASA Astrophysics Data System (ADS)

Wu, Hui-bin; Niu, Gang; Wu, Feng-juan; Tang, Di

2017-05-01

To control the reverse-transformation austenite structure through manipulation of the micro/nanometer grain structure, the influences of cold deformation and annealing parameters on the microstructure evolution and mechanical properties of 316L austenitic stainless steel were investigated. The samples were first cold-rolled, and then samples deformed to different extents were annealed at different temperatures. The microstructure evolutions were analyzed by optical microscopy, scanning electron microscopy (SEM), magnetic measurements, and X-ray diffraction (XRD); the mechanical properties are also determined by tensile tests. The results showed that the fraction of stain-induced martensite was approximately 72% in the 90% cold-rolled steel. The micro/nanometric microstructure was obtained after reversion annealing at 820-870°C for 60 s. Nearly 100% reversed austenite was obtained in samples annealed at 850°C, where grains with a diameter ≤ 500 nm accounted for 30% and those with a diameter > 0.5 μm accounted for 70%. The micro/nanometer-grain steel exhibited not only a high strength level (approximately 959 MPa) but also a desirable elongation of approximately 45%.

Regulation of Silk Material Structure by Temperature-Controlled Water Vapor Annealing

PubMed Central

Hu, Xiao; Shmelev, Karen; Sun, Lin; Gil, Eun-Seok; Park, Sang-Hyug; Cebe, Peggy; Kaplan, David L.

2011-01-01

We present a simple and effective method to obtain refined control of the molecular structure of silk biomaterials through physical temperature-controlled water vapor annealing (TCWVA). The silk materials can be prepared with control of crystallinity, from a low content using conditions at 4°C (alpha-helix dominated silk I structure), to highest content of ~60% crystallinity at 100°C (beta-sheet dominated silk II structure). This new physical approach covers the range of structures previously reported to govern crystallization during the fabrication of silk materials, yet offers a simpler, green chemistry, approach with tight control of reproducibility. The transition kinetics, thermal, mechanical, and biodegradation properties of the silk films prepared at different temperatures were investigated and compared by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), uniaxial tensile studies, and enzymatic degradation studies. The results revealed that this new physical processing method accurately controls structure, in turn providing control of mechanical properties, thermal stability, enzyme degradation rate, and human mesenchymal stem cell interactions. The mechanistic basis for the control is through the temperature controlled regulation of water vapor, to control crystallization. Control of silk structure via TCWVA represents a significant improvement in the fabrication of silk-based biomaterials, where control of structure-property relationships is key to regulating material properties. This new approach to control crystallization also provides an entirely new green approach, avoiding common methods which use organic solvents (methanol, ethanol) or organic acids. The method described here for silk proteins would also be universal for many other structural proteins (and likely other biopolymers), where water controls chain interactions related to material properties. PMID:21425769

Olive Oil Based Emulsions in Frozen Puff Pastry Production

NASA Astrophysics Data System (ADS)

Gabriele, D.; Migliori, M.; Lupi, F. R.; de Cindio, B.

2008-07-01

Puff pastry is an interesting food product having different industrial applications. It is obtained by laminating layers of dough and fats, mainly shortenings or margarine, having specific properties which provides required spreading characteristic and able to retain moisture into dough. To obtain these characteristics, pastry shortenings are usually saturated fats, however the current trend in food industry is mainly oriented towards unsatured fats such as olive oil, which are thought to be safer for human health. In the present work, a new product, based on olive oil, was studied as shortening replacer in puff pastry production. To ensure the desired consistency, for the rheological matching between fat and dough, a water-in-oil emulsion was produced based on olive oil, emulsifier and a hydrophilic thickener agent able to increase material structure. Obtained materials were characterized by rheological dynamic tests in linear viscoelastic conditions, aiming to setup process and material consistency, and rheological data were analyzed by using the weak gel model. Results obtained for tested emulsions were compared to theological properties of a commercial margarine, adopted as reference value for texture and stability. Obtained emulsions are characterized by interesting rheological properties strongly dependent on emulsifier characteristics and water phase composition. However a change in process temperature during fat extrusion and dough lamination seems to be necessary to match properly typical dough rheological properties.

Investigation of the structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3

NASA Astrophysics Data System (ADS)

Salmankurt, Bahadır; Duman, Sıtkı

2016-04-01

The structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3 are presented by using an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The obtained structural and mechanical properties are in good agreement with other available theoretical and experimental studies. The calculated elastic constants of these materials obey the cubic stability conditions. It has been found that CsCaF3 is brittle whereas CsCdF3 has ductile manner. The full phonon dispersion curves of these materials are reported for the first time in the literature. We have found that calculated phonon modes are positive along the all symmetry directions, indicating that these materials are dynamically stable at the cubic structure. The obtained zone-center phonon modes for CsCaF3 (IR data) are found to be 83 (98) cm-1, 104 (115) cm-1, 120 cm-1, 180 (192) cm-1, 231 (250.5) cm-1, 361 (374) cm-1, 446 (449) cm-1. Also, we have calculated internal energy, Helmholtz free energy, constant-volume specific heat, entropy and Debye temperature as function of temperature. At the 300 K, specific heats are calculated to be 113.36 J mol-1 K-1 and 115.58 J mol-1 K-1 for CsCaF3 and CsCdF3 ,respectively, which are lower than Doulong-Petit limit (12 472 J mol-1 K-1).

Influence of Grain Refinement on Microstructure and Mechanical Properties of Tungsten Carbide/Zirconia Nanocomposites

NASA Astrophysics Data System (ADS)

Nasser, Ali; Kassem, Mohamed A.; Elsayed, Ayman; Gepreel, Mohamed A.; Moniem, Ahmed A.

2016-11-01

WC-W2C/ZrO2 nanocomposites were synthesized by pressure-less sintering (PS) and spark plasma sintering (SPS) of tungsten carbide/yttria-stabilized tetragonal zirconia, WC/TZ-3Y. Prior to sintering, WC/TZ-3Y powders were totally ball-milled for 20 and 120 h to obtain targeted nano (N) and nano-nano (N-N) structures, indicated by transmission electron microscopy and powder x-ray diffraction (PXRD). The milled powders were processed via PS at temperatures of 1773 and 1973 K for 70 min and SPS at 1773 K for 10 min. PXRD as well as SEM-EDS indicated the formation of WC-W2C/ZrO2 composites after sintering. The mechanical properties were characterized via Vicker microhardness and nanoindentation techniques indicating enhancements for sufficiently consolidated composites with high W2C content. The effects of reducing particle sizes on phase transformation, microstructure and mechanical properties are reported. In general, the composites based on the N structure showed higher microhardness than those for N-N structure, except for the samples PS-sintered at 1773 K. For instance, after SPS at 1773 K, the N structure showed a microhardness of 18.24 GPa. Nanoindentation measurements revealed that nanoscale hardness up to 22.33 and 25.34 GPa and modulus of elasticity up to 340 and 560 GPa can be obtained for WC-W2C/ZrO2 nanocomposites synthesized by the low-cost PS at 1973 K and by SPS at 1773 K, respectively.

Promising thermoelectric properties of phosphorenes.

PubMed

Sevik, Cem; Sevinçli, Hâldun

2016-09-02

Electronic, phononic, and thermoelectric transport properties of single layer black- and blue-phosphorene structures are investigated with first-principles based ballistic electron and phonon transport calculations employing hybrid functionals. The maximum values of room temperature thermoelectric figure of merit, ZT corresponding to armchair and zigzag directions of black-phosphorene, ∼0.5 and ∼0.25, are calculated as rather smaller than those obtained with first-principles based semiclassical Boltzmann transport theory calculations. On the other hand, the maximum value of room temperature ZT of blue-phosphorene is predicted to be substantially high and remarkable values as high as 2.5 are obtained for elevated temperatures. Besides the fact that these figures are obtained at the ballistic limit, our findings mark the strong possibility of high thermoelectric performance of blue-phosphorene in new generation thermoelectric applications.

The structural and magnetic properties of Fe2-xNiGa1+x Heusler alloys

NASA Astrophysics Data System (ADS)

Zhang (张玉洁), Y. J.; Xi (郗学奎), X. K.; Meng (孟凡斌), F. B.; Wang (王文洪), W. H.; Liu (刘恩克), E. K.; Chen (陈京兰), J. L.; Wu (吴光恒), G. H.

2015-04-01

The structural and magnetic properties of Fe2-xNiGa1+x (x=0~1) Heusler alloys have been investigated by experimental observation and calculation. In this system, a structural transition is found as a function of composition. A higher Ga content leads to an atomic-order transformation from Hg2CuTi to B2. The magnetization decreases due to the dilution effect and the competition between the magnetic interactions and enhanced covalent bonding. The calculation of electronic structure indicates that adding Ga enhances the p-d orbital hybridization between the transition-metal and main-group-element atoms at nearest-neighbor distance. A magnetic and a structural phase diagram have been obtained in which the composition dependences of the lattice constant, the ordering temperature and the Curie temperature show cusps at a critical composition of x=0.32.

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

Petkov, Valeri; Hessel, Colin M.; Ovtchinnikoff, Justine

High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length ofmore » structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure–properties correlation is observed indicating that the former may need to be taken into account when considering the latter.« less

Molecular Modeling of Ammonium, Calcium, Sulfur, and Sodium Lignosulphonates in Acid and Basic Aqueous Environments

NASA Astrophysics Data System (ADS)

Salazar Valencia, P. J.; Bolívar Marinez, L. E.; Pérez Merchancano, S. T.

2015-12-01

Lignosulphonates (LS), also known as lignin sulfonates or sulfite lignin, are lignins in sulfonated forms, obtained from the "sulfite liquors," a residue of the wood pulp extraction process. Their main utility lies in its wide range of properties, they can be used as additives, dispersants, binders, fluxing, binder agents, etc. in fields ranging from food to fertilizer manufacture and even as agents in the preparation of ion exchange membranes. Since they can be manufactured relatively easy and quickly, and that its molecular size can be manipulated to obtain fragments of very low molecular weight, they are used as transport agents in the food industry, cosmetics, pharmaceutical and drug development, and as molecular elements for the treatment of health problems. In this paper, we study the electronic structural and optical characteristics of LS incorporating ammonium, sulfur, calcium, and sodium ions in acidic and basic aqueous media in order to gain a better understanding of their behavior and the very interesting properties exhibit. The studies were performed using the molecular modeling program HyperChem 5 using the semiempirical method PM3 of the NDO Family (neglect of differential overlap), to calculate the structural properties. We calculated the electronic and optical properties using the semiempirical method ZINDO / CI.

Synthesis, structural and semiconducting properties of Ba(Cu1/3 Sb2/3)O3-PbTiO3 solid solutions

NASA Astrophysics Data System (ADS)

Singh, Chandra Bhal; Kumar, Dinesh; Prashant, Verma, Narendra Kumar; Singh, Akhilesh Kumar

2018-05-01

We report the synthesis and properties of a new solid solution 0.05Ba(Cu1/3Sb2/3)O3-0.95PbTiO3 (BCS-PT) which shows the semiconducting properties. In this study, we have designed new perovskite-type (ABO3) solid solution of BCS-PT that have tunable optical band gap. BCS-PT compounds were prepared by conventional solid-state reaction method and their structural, micro-structural and optical properties were analyzed. The calcination temperature for BCS-PT solid solutions has been optimized to obtain a phase pure system. The Reitveld analysis of X-ray data show that all samples crystallize in tetragonal crystal structure with space group P4mm. X-ray investigation revealed that increase in calcination temperature led to increase of lattice parameter `a' while `c' parameter value lowered. The band gap of PbTiO3 is reduced from 3.2 eV to 2.8 eV with BCS doping and with increasing calcination temperature it further reduces to 2.56 eV. The reduced band gap indicated that the compounds are semiconducting and can be used for photovoltaic device applications.

Structural properties of impact ices accreted on aircraft structures

NASA Technical Reports Server (NTRS)

Scavuzzo, R. J.; Chu, M. L.

1987-01-01

The structural properties of ice accretions formed on aircraft surfaces are studied. The overall objectives are to measure basic structural properties of impact ices and to develop finite element analytical procedures for use in the design of all deicing systems. The Icing Research Tunnel (IRT) was used to produce simulated natural ice accretion over a wide range of icing conditions. Two different test apparatus were used to measure each of the three basic mechanical properties: tensile, shear, and peeling. Data was obtained on both adhesive shear strength of impact ices and peeling forces for various icing conditions. The influences of various icing parameters such as tunnel air temperature and velocity, icing cloud drop size, material substrate, surface temperature at ice/material interface, and ice thickness were studied. A finite element analysis of the shear test apparatus was developed in order to gain more insight in the evaluation of the test data. A comparison with other investigators was made. The result shows that the adhesive shear strength of impact ice typically varies between 40 and 50 psi, with peak strength reaching 120 psi and is not dependent on the kind of substrate used, the thickness of accreted ice, and tunnel temperature below 4 C.

Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications

NASA Astrophysics Data System (ADS)

Horta-Fraijo, P.; Cortez-Valadez, M.; Flores-Lopez, N. S.; Britto Hurtado, R.; Vargas-Ortiz, R. A.; Perez-Rodriguez, A.; Flores-Acosta, M.

2018-03-01

The physical and chemical properties of metal clusters depend on their atomic structure, therefore, it is important to determine the lowest-energy structures of the clusters in order to understand and utilize their properties. In this work, we use the Density Functional Theory (DFT) at the generalized gradient approximation level Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence) to determine some of the structural, electronic and vibrational properties of the planar silver clusters (Agn clusters n = 2-24). Additionally, the study reports the experimental synthesis of small silver clusters in synthetic zeolite A4. The synthesis was possible using the ion exchange method with some precursors like silver nitrate (AgNO3) and synthetic zeolite A4. The silver clusters in zeolite powder underwent thermal treatment at 450 °C to release the remaining water or humidity on it. The morphology of the particles was determined by Transmission Electron microscopy. The nanomaterials obtained show thermochromic properties. The structural parameters were correlated theoretically and experimentally.

Correlative STED and Atomic Force Microscopy on Live Astrocytes Reveals Plasticity of Cytoskeletal Structure and Membrane Physical Properties during Polarized Migration

PubMed Central

Curry, Nathan; Ghézali, Grégory; Kaminski Schierle, Gabriele S.; Rouach, Nathalie; Kaminski, Clemens F.

2017-01-01

The plasticity of the cytoskeleton architecture and membrane properties is important for the establishment of cell polarity, adhesion and migration. Here, we present a method which combines stimulated emission depletion (STED) super-resolution imaging and atomic force microscopy (AFM) to correlate cytoskeletal structural information with membrane physical properties in live astrocytes. Using STED compatible dyes for live cell imaging of the cytoskeleton, and simultaneously mapping the cell surface topology with AFM, we obtain unprecedented detail of highly organized networks of actin and microtubules in astrocytes. Combining mechanical data from AFM with optical imaging of actin and tubulin further reveals links between cytoskeleton organization and membrane properties. Using this methodology we illustrate that scratch-induced migration induces cytoskeleton remodeling. The latter is caused by a polarization of actin and microtubule elements within astroglial cell processes, which correlates strongly with changes in cell stiffness. The method opens new avenues for the dynamic probing of the membrane structural and functional plasticity of living brain cells. It is a powerful tool for providing new insights into mechanisms of cell structural remodeling during physiological or pathological processes, such as brain development or tumorigenesis. PMID:28469559

Preparation and characterization of shape memory polymer scaffolds via solvent casting/particulate leaching.

PubMed

De Nardo, Luigi; Bertoldi, Serena; Cigada, Alberto; Tanzi, Maria Cristina; Haugen, Håvard Jostein; Farè, Silvia

2012-09-27

Porous Shape Memory Polymers (SMPs) are ideal candidates for the fabrication of defect fillers, able to support tissue regeneration via minimally invasive approaches. In this regard, control of pore size, shape and interconnection is required to achieve adequate nutrient transport and cell ingrowth. Here, we assessed the feasibility of the preparation of SMP porous structures and characterized their chemico-physical properties and in vitro cell response. SMP scaffolds were obtained via solvent casting/particulate leaching of gelatin microspheres, prepared via oil/water emulsion. A solution of commercial polyether-urethane (MM-4520, Mitsubishi Heavy Industries) was cast on compacted microspheres and leached-off after polymer solvent evaporation. The obtained structures were characterized in terms of morphology (SEM and micro-CT), thermo-mechanical properties (DMTA), shape recovery behavior in compression mode, and in vitro cytocompatibility (MG63 Osteoblast-like cell line). The fabrication process enabled easy control of scaffold morphology, pore size, and pore shape by varying the gelatin microsphere morphology. Homogeneous spherical and interconnected pores have been achieved together with the preservation of shape memory ability, with recovery rate up to 90%. Regardless of pore dimensions, MG63 cells were observed adhering and spreading onto the inner surface of the scaffolds obtained for up to seven days of static in vitro tests. A new class of SMP porous structures has been obtained and tested in vitro: according to these preliminary results reported, SMP scaffolds can be further exploited in the design of a new class of implantable devices.

Physical and magnetic properties of (Ba/Sr) substituted magnesium nano ferrites

NASA Astrophysics Data System (ADS)

Ateia, Ebtesam E.; Takla, E.; Mohamed, Amira T.

2017-10-01

In the presented paper, strontium (Sr) and barium (Ba) nano ferrites were synthesized by citrate auto combustion method. The investigated samples are characterized by X-ray diffraction technique (XRD), field emission scanning electron microscopy, high resolution transmission electron microscopy and energy dispersive X-ray spectroscopy. The structural properties of the obtained samples were examined by XRD analysis showing that the synthesized nanoparticles are in cubic spinel structure. The average crystallite sizes are in the range of 22.66 and 21.95 nm for Mg0.7Ba0.3Fe2O4 and Mg0.7 Sr0.3Fe2O4 respectively. The VSM analysis confirms the existence of ferromagnetic nature of Sr2+/Ba2+ substituted magnesium nano particles. Exchange interaction between hard (Sr/Ba) and soft (Mg) magnetic phases improves the structural and magnetic properties of nano ferrite particles. Rigidity modulus, longitudinal and shear wave velocities are predicted theoretically from Raman spectroscopy and structural data of the investigated spinel ferrite. The magnetic and structural properties of magnesium are enhanced by doping with barium and strontium nano particles. The saturation magnetization, remanent magnetization and coercivity reported on vibrating sample magnetometer curve illustrate the promising industrial and magnetic recording applications of the prepared samples.

Highly tunable electronic properties in plasma-synthesized B-doped microcrystalline-to-amorphous silicon nanostructure for solar cell applications

NASA Astrophysics Data System (ADS)

Lim, J. W. M.; Ong, J. G. D.; Guo, Y.; Bazaka, K.; Levchenko, I.; Xu, S.

2017-10-01

Highly controllable electronic properties (carrier mobility and conductivity) were obtained in the sophisticatedly devised, structure-controlled, boron-doped microcrystalline silicon structure. Variation of plasma parameters enabled fabrication of films with the structure ranging from a highly crystalline (89.8%) to semi-amorphous (45.4%) phase. Application of the innovative process based on custom-designed, optimized, remote inductively coupled plasma implied all advantages of the plasma-driven technique and simultaneously avoided plasma-intrinsic disadvantages associated with ion bombardment and overheating. The high degree of SiH4, H2 and B2H6 precursor dissociation ensured very high boron incorporation into the structure, thus causing intense carrier scattering. Moreover, the microcrystalline-to-amorphous phase transition triggered by the heavy incorporation of the boron dopant with increasing B2H6 flow was revealed, thus demonstrating a very high level of the structural control intrinsic to the process. Control over the electronic properties through variation of impurity incorporation enabled tailoring the carrier concentrations over two orders of magnitude (1018-1020 cm-3). These results could contribute to boosting the properties of solar cells by paving the way to a cheap and efficient industry-oriented technique, guaranteeing a new application niche for this new generation of nanomaterials.

First-principles study on the electronic, optical and thermodynamic properties of ABO 3 (A = La,Sr, B = Fe,Co) perovskites

DOE PAGES

Jia, Ting; Zeng, Zhi; Lin, H. Q.; ...

2017-08-08

The electronic, optical and thermodynamic properties of ABO 3 (A = La,Sr, B = Fe,Co) perovskites are investigated using first-principles calculations. The obtained results indicate that SrCoO 3 and SrFeO 3 are metals, while LaCoO 3 and LaFeO 3 are insulators and all of them exhibit strong hybridization of the Fe/Co-3d and O-2p orbitals. By correlating the energy band structures with the peaks of the imaginary part of the dielectric function, we obtained the origin of each electron excitation to provide information about the active bands for the corresponding optical transitions observed in the experiment. Moreover, the Debye temperatures θmore » D obtained from the phonon frequencies are comparable to the available data. In conclusion, the thermodynamic properties of the Helmholtz free energy F, entropy S, and constant-volume heat capacity C v are investigated based on the phonon spectra.« less

Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg 1/2Ti 1/2O 3-(1$-$x)PbTiO 3

DOE PAGES

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun; ...

2017-03-28

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

An ab initio electronic transport database for inorganic materials

DOE PAGES

Ricci, Francesco; Chen, Wei; Aydemir, Umut; ...

2017-07-04

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present themore » workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.« less

Enhanced exchange bias and improved ferromagnetic properties in Permalloy-BiFe0.95Co0.05O3 core-shell nanostructures.

PubMed

Javed, K; Li, W J; Ali, S S; Shi, D W; Khan, U; Riaz, S; Han, X F

2015-12-14

Hybrid core-shell nanostructures consisting of permalloy (Ni80Fe20) and multiferroic(BiFeO3, BFO/BiFe0.95Co0.05O3, BFC) materials were synthesized by a two-step method, based on wet chemical impregnation and subsequent electrodeposition within porous alumina membranes. Structural and magnetic characterizations have been done to investigate doping effect on magnetic properties and exchange bias. The magnetometry analysis revealed significant enhancements of the exchange bias and coercivity in NiFe-BFC core-shell nanostructures as compared with NiFe-BFO core-shell nanostructures. The enhancements can be attributed to the effective reduction of ferromagnet domain sizes between adjacent layers of core-shell structure. It indicates that it is possible to improve properties of multiferroic composites by site-engineering method. Our approach opens a pathway to obtain optimized nanostructured multiferroic composites exhibiting tunable magnetic properties.

Enhanced exchange bias and improved ferromagnetic properties in Permalloy–BiFe0.95Co0.05O3 core–shell nanostructures

PubMed Central

Javed, K.; Li, W. J.; Ali, S. S.; Shi, D. W.; Khan, U.; Riaz, S.; Han, X. F.

2015-01-01

Hybrid core–shell nanostructures consisting of permalloy (Ni80Fe20) and multiferroic(BiFeO3, BFO/BiFe0.95Co0.05O3, BFC) materials were synthesized by a two-step method, based on wet chemical impregnation and subsequent electrodeposition within porous alumina membranes. Structural and magnetic characterizations have been done to investigate doping effect on magnetic properties and exchange bias. The magnetometry analysis revealed significant enhancements of the exchange bias and coercivity in NiFe-BFC core-shell nanostructures as compared with NiFe-BFO core-shell nanostructures. The enhancements can be attributed to the effective reduction of ferromagnet domain sizes between adjacent layers of core-shell structure. It indicates that it is possible to improve properties of multiferroic composites by site-engineering method. Our approach opens a pathway to obtain optimized nanostructured multiferroic composites exhibiting tunable magnetic properties. PMID:26658956

An ab initio electronic transport database for inorganic materials

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

Ricci, Francesco; Chen, Wei; Aydemir, Umut

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present themore » workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.« less

Quantitative structure-property relationship modeling of Grätzel solar cell dyes.

PubMed

Venkatraman, Vishwesh; Åstrand, Per-Olof; Alsberg, Bjørn Kåre

2014-01-30

With fossil fuel reserves on the decline, there is increasing focus on the design and development of low-cost organic photovoltaic devices, in particular, dye-sensitized solar cells (DSSCs). The power conversion efficiency (PCE) of a DSSC is heavily influenced by the chemical structure of the dye. However, as far as we know, no predictive quantitative structure-property relationship models for DSSCs with PCE as one of the response variables have been reported. Thus, we report for the first time the successful application of comparative molecular field analysis (CoMFA) and vibrational frequency-based eigenvalue (EVA) descriptors to model molecular structure-photovoltaic performance relationships for a set of 40 coumarin derivatives. The results show that the models obtained provide statistically robust predictions of important photovoltaic parameters such as PCE, the open-circuit voltage (V(OC)), short-circuit current (J(SC)) and the peak absorption wavelength λ(max). Some of our findings based on the analysis of the models are in accordance with those reported in the literature. These structure-property relationships can be applied to the rational structural design and evaluation of new photovoltaic materials. Copyright © 2013 Wiley Periodicals, Inc.

Honeycomb-like PLGA- b-PEG Structure Creation with T-Junction Microdroplets.

PubMed

Gultekinoglu, Merve; Jiang, Xinyue; Bayram, Cem; Ulubayram, Kezban; Edirisinghe, Mohan

2018-06-04

Amphiphilic block copolymers are widely used in science owing to their versatile properties. In this study, amphiphilic block copolymer poly(lactic- co-glycolic acid)- block-poly(ethylene glycol) (PLGA- b-PEG) was used to create microdroplets in a T-junction microfluidic device with a well-defined geometry. To compare interfacial characteristics of microdroplets, dichloromethane (DCM) and chloroform were used to prepare PLGA- b-PEG solution as an oil phase. In the T-junction device, water and oil phases were manipulated at variable flow rates from 50 to 300 μL/min by increments of 50 μL/min. Fabricated microdroplets were directly collected on a glass slide. After a drying period, porous two-dimensional and three-dimensional structures were obtained as honeycomb-like structure. Pore sizes were increased according to increased water/oil flow rate for both DCM and chloroform solutions. Also, it was shown that increasing polymer concentration decreased the pore size of honeycomb-like structures at a constant water/oil flow rate (50:50 μL/min). Additionally, PLGA- b-PEG nanoparticles were also obtained on the struts of honeycomb-like structures according to the water solubility, volatility, and viscosity properties of oil phases, by the aid of Marangoni flow. The resulting structures have a great potential to be used in biomedical applications, especially in drug delivery-related studies, with nanoparticle forming ability and cellular responses in different surface morphologies.

Uncertainty quantification and validation of 3D lattice scaffolds for computer-aided biomedical applications.

PubMed

Gorguluarslan, Recep M; Choi, Seung-Kyum; Saldana, Christopher J

2017-07-01

A methodology is proposed for uncertainty quantification and validation to accurately predict the mechanical response of lattice structures used in the design of scaffolds. Effective structural properties of the scaffolds are characterized using a developed multi-level stochastic upscaling process that propagates the quantified uncertainties at strut level to the lattice structure level. To obtain realistic simulation models for the stochastic upscaling process and minimize the experimental cost, high-resolution finite element models of individual struts were reconstructed from the micro-CT scan images of lattice structures which are fabricated by selective laser melting. The upscaling method facilitates the process of determining homogenized strut properties to reduce the computational cost of the detailed simulation model for the scaffold. Bayesian Information Criterion is utilized to quantify the uncertainties with parametric distributions based on the statistical data obtained from the reconstructed strut models. A systematic validation approach that can minimize the experimental cost is also developed to assess the predictive capability of the stochastic upscaling method used at the strut level and lattice structure level. In comparison with physical compression test results, the proposed methodology of linking the uncertainty quantification with the multi-level stochastic upscaling method enabled an accurate prediction of the elastic behavior of the lattice structure with minimal experimental cost by accounting for the uncertainties induced by the additive manufacturing process. Copyright © 2017 Elsevier Ltd. All rights reserved.

Formation of the N-MWCNT/TiOx nanocomposite structure using magnetron method for gas sensing application

NASA Astrophysics Data System (ADS)

Bolotov, V. V.; Kan, V. E.; Knyazev, E. V.; Davletkildeev, N. A.; Nesov, S. N.; Ponomareva, I. V.; Sokolov, D. V.; Korusenko, P. M.

2017-08-01

The nanocomposite structures N-MWCNT/TiOx based on nitrogen-doped multi-walled carbon nanotubes (N-MWCNT) have been synthesized using magnetron sputtering. The morphology, structure, composition and also the electro-physical properties of the nanocomposite structures have been investigated. The changes of the Fermi level position and the electrical conductivity of N-MWCNT and N-MWCNT/TiOx structures at the adsorption of the oxidizing and reducing gas molecules have been studied. The obtained nanocomposite structures demonstrate the wide perspectives as the sensing media for gas micro- and nanosensors.

Importance of intrinsic properties of dense caseinate dispersions for structure formation.

PubMed

Manski, Julita M; van Riemsdijk, Lieke E; van der Goot, Atze J; Boom, Remko M

2007-11-01

Rheological measurements of dense calcium caseinate and sodium caseinate dispersions (> or =15%) provided insight into the factors determining shear-induced structure formation in caseinates. Calcium caseinate at a sufficiently high concentration (30%) was shown to form highly anisotropic structures during shearing and concurrent enzymatic cross-linking. In contrast, sodium caseinate formed isotropic structures using similar processing conditions. The main difference between the two types of caseinates is the counterion present, and as a consequence, the size of structural elements and their interactions. The rheological behavior of calcium caseinate and sodium caseinate reflected these differences, yielding non-monotonic and shear thinning flow behavior for calcium caseinate whereas sodium caseinate behaved only slightly shear thinning. It appears that the intrinsic properties of the dense caseinate dispersions, which are reflected in their rheological behavior, affect the structure formation that was found after applying shear. Therefore, rheological measurements are useful to obtain an indication of the structure formation potential of caseinate dispersions.

Effect of SiN x diffusion barrier thickness on the structural properties and photocatalytic activity of TiO2 films obtained by sol-gel dip coating and reactive magnetron sputtering.

PubMed

Ghazzal, Mohamed Nawfal; Aubry, Eric; Chaoui, Nouari; Robert, Didier

2015-01-01

We investigate the effect of the thickness of the silicon nitride (SiN x ) diffusion barrier on the structural and photocatalytic efficiency of TiO2 films obtained with different processes. We show that the structural and photocatalytic efficiency of TiO2 films produced using soft chemistry (sol-gel) and physical methods (reactive sputtering) are affected differentially by the intercalating SiN x diffusion barrier. Increasing the thickness of the SiN x diffusion barrier induced a gradual decrease of the crystallite size of TiO2 films obtained by the sol-gel process. However, TiO2 obtained using the reactive sputtering method showed no dependence on the thickness of the SiN x barrier diffusion. The SiN x barrier diffusion showed a beneficial effect on the photocatalytic efficiency of TiO2 films regardless of the synthesis method used. The proposed mechanism leading to the improvement in the photocatalytic efficiency of the TiO2 films obtained by each process was discussed.

Cold spraying of aluminum bronze on profiled submillimeter cermet structures formed by laser cladding

NASA Astrophysics Data System (ADS)

Ryashin, N. S.; Malikov, A. G.; Shikalov, V. S.; Gulyaev, I. P.; Kuchumov, B. M.; Klinkov, S. V.; Kosarev, V. F.; Orishich, A. M.

2017-10-01

The paper presents results of the cold spraying of aluminum bronze coatings on substrates profiled with WC/Ni tracks obtained by laser cladding. Reinforcing cermet frames shaped as grids with varied mesh sizes were clad on stainless steel substrates using a CO2 laser machine "Siberia" (ITAM SB RAS, Russia). As a result, surfaces/substrates with heterogeneous shape, composition, and mechanical properties were obtained. Aluminum bronze coatings were deposited from 5lF-NS powder (Oerlikon Metco, Switzerland) on those substrates using cold spraying equipment (ITAM SB RAS). Data of profiling, microstructure diagnostics, EDS analysis, and mechanical tests of obtained composites is reported. Surface relief of the sprayed coatings dependence on substrate structure has been demonstrated.

Layered zinc hydroxide nanocones: synthesis, facile morphological and structural modification, and properties

NASA Astrophysics Data System (ADS)

Ma, Wei; Ma, Renzhi; Liang, Jianbo; Wang, Chengxiang; Liu, Xiaohe; Zhou, Kechao; Sasaki, Takayoshi

2014-10-01

Layered zinc hydroxide nanocones intercalated with DS- have been synthesized for the first time via a convenient synthetic approach, using homogeneous precipitation in the presence of urea and sodium dodecyl sulfate (SDS). SDS plays a significant role in controlling the morphologies of as-synthesized samples. Conical samples intercalated with various anions were transformed through an anion-exchange route in ethanol solution, and the original conical structure was perfectly maintained. Additionally, these DS--inserted nanocones can be transformed into square-like nanoplates in aqueous solution at room temperature, fulfilling the need for different morphology-dependent properties. Corresponding ZnO nanocones and nanoplates have been further obtained through the thermal calcination of NO3--intercalating zinc hydroxide nanocones/nanoplates. These ZnO nanostructures with different morphologies exhibit promising photocatalytic properties.Layered zinc hydroxide nanocones intercalated with DS- have been synthesized for the first time via a convenient synthetic approach, using homogeneous precipitation in the presence of urea and sodium dodecyl sulfate (SDS). SDS plays a significant role in controlling the morphologies of as-synthesized samples. Conical samples intercalated with various anions were transformed through an anion-exchange route in ethanol solution, and the original conical structure was perfectly maintained. Additionally, these DS--inserted nanocones can be transformed into square-like nanoplates in aqueous solution at room temperature, fulfilling the need for different morphology-dependent properties. Corresponding ZnO nanocones and nanoplates have been further obtained through the thermal calcination of NO3--intercalating zinc hydroxide nanocones/nanoplates. These ZnO nanostructures with different morphologies exhibit promising photocatalytic properties. Electronic supplementary information (ESI) available: Typical SEM images, TGA curves and XRD patterns of as-prepared samples. See DOI: 10.1039/c4nr04166f

Theoretical framework for analyzing structural compliance properties of proteins.

PubMed

Arikawa, Keisuke

2018-01-01

We propose methods for directly analyzing structural compliance (SC) properties of elastic network models of proteins, and we also propose methods for extracting information about motion properties from the SC properties. The analysis of SC properties involves describing the relationships between the applied forces and the deformations. When decomposing the motion according to the magnitude of SC (SC mode decomposition), we can obtain information about the motion properties under the assumption that the lower SC mode motions or the softer motions occur easily. For practical applications, the methods are formulated in a general form. The parts where forces are applied and those where deformations are evaluated are separated from each other for enabling the analyses of allosteric interactions between the specified parts. The parts are specified not only by the points but also by the groups of points (the groups are treated as flexible bodies). In addition, we propose methods for quantitatively evaluating the properties based on the screw theory and the considerations of the algebraic structures of the basic equations expressing the SC properties. These methods enable quantitative discussions about the relationships between the SC mode motions and the motions estimated from two different conformations; they also help identify the key parts that play important roles for the motions by comparing the SC properties with those of partially constrained models. As application examples, lactoferrin and ATCase are analyzed. The results show that we can understand their motion properties through their lower SC mode motions or the softer motions.

Theoretical framework for analyzing structural compliance properties of proteins

PubMed Central

2018-01-01

We propose methods for directly analyzing structural compliance (SC) properties of elastic network models of proteins, and we also propose methods for extracting information about motion properties from the SC properties. The analysis of SC properties involves describing the relationships between the applied forces and the deformations. When decomposing the motion according to the magnitude of SC (SC mode decomposition), we can obtain information about the motion properties under the assumption that the lower SC mode motions or the softer motions occur easily. For practical applications, the methods are formulated in a general form. The parts where forces are applied and those where deformations are evaluated are separated from each other for enabling the analyses of allosteric interactions between the specified parts. The parts are specified not only by the points but also by the groups of points (the groups are treated as flexible bodies). In addition, we propose methods for quantitatively evaluating the properties based on the screw theory and the considerations of the algebraic structures of the basic equations expressing the SC properties. These methods enable quantitative discussions about the relationships between the SC mode motions and the motions estimated from two different conformations; they also help identify the key parts that play important roles for the motions by comparing the SC properties with those of partially constrained models. As application examples, lactoferrin and ATCase are analyzed. The results show that we can understand their motion properties through their lower SC mode motions or the softer motions. PMID:29607281

Fe Oxides on Ag Surfaces: Structure and Reactivity

DOE PAGES

Shipilin, M.; Lundgren, E.; Gustafson, J.; ...

2016-09-09

One layer thick iron oxide films are attractive from both applied and fundamental science perspectives. The structural and chemical properties of these systems can be tuned by changing the substrate, making them promising materials for heterogeneous catalysis. In the present work, we investigate the structure of FeO(111) monolayer films grown on Ag(100) and Ag(111) substrates by means of microscopy and diffraction techniques and compare it with the structure of FeO(111) grown on other substrates reported in literature. We also study the NO adsorption properties of FeO(111)/Ag(100) and FeO(111)/Ag(111) systems utilizing different spectroscopic techniques. Finally, we discuss similarities and differences inmore » the data obtained from adsorption experiments and compare it with previous results for FeO(111)/Pt(111).« less

Fe Oxides on Ag Surfaces: Structure and Reactivity

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

Shipilin, M.; Lundgren, E.; Gustafson, J.

One layer thick iron oxide films are attractive from both applied and fundamental science perspectives. The structural and chemical properties of these systems can be tuned by changing the substrate, making them promising materials for heterogeneous catalysis. In the present work, we investigate the structure of FeO(111) monolayer films grown on Ag(100) and Ag(111) substrates by means of microscopy and diffraction techniques and compare it with the structure of FeO(111) grown on other substrates reported in literature. We also study the NO adsorption properties of FeO(111)/Ag(100) and FeO(111)/Ag(111) systems utilizing different spectroscopic techniques. Finally, we discuss similarities and differences inmore » the data obtained from adsorption experiments and compare it with previous results for FeO(111)/Pt(111).« less

Optical method for determining the mechanical properties of a material

DOEpatents

Maris, H.J.; Stoner, R.J.

1998-12-01

Disclosed is a method for characterizing a sample, comprising the steps of: (a) acquiring data from the sample using at least one probe beam wavelength to measure, for times less than a few nanoseconds, a change in the reflectivity of the sample induced by a pump beam; (b) analyzing the data to determine at least one material property by comparing a background signal component of the data with data obtained for a similar delay time range from one or more samples prepared under conditions known to give rise to certain physical and chemical material properties; and (c) analyzing a component of the measured time dependent reflectivity caused by ultrasonic waves generated by the pump beam using the at least one determined material property. The first step of analyzing may include a step of interpolating between reference samples to obtain an intermediate set of material properties. The material properties may include sound velocity, density, and optical constants. In one embodiment, only a correlation is made with the background signal, and at least one of the structural phase, grain orientation, and stoichiometry is determined. 14 figs.

Optical method for determining the mechanical properties of a material

DOEpatents

Maris, Humphrey J.; Stoner, Robert J.

1998-01-01

Disclosed is a method for characterizing a sample, comprising the steps of: (a) acquiring data from the sample using at least one probe beam wavelength to measure, for times less than a few nanoseconds, a change in the reflectivity of the sample induced by a pump beam; (b) analyzing the data to determine at least one material property by comparing a background signal component of the data with data obtained for a similar delay time range from one or more samples prepared under conditions known to give rise to certain physical and chemical material properties; and (c) analyzing a component of the measured time dependent reflectivity caused by ultrasonic waves generated by the pump beam using the at least one determined material property. The first step of analyzing may include a step of interpolating between reference samples to obtain an intermediate set of material properties. The material properties may include sound velocity, density, and optical constants. In one embodiment, only a correlation is made with the background signal, and at least one of the structural phase, grain orientation, and stoichiometry is determined.

Effect of drying temperatures on starch-related functional and thermal properties of acorn flours.

PubMed

Correia, P R; Beirão-da-Costa, M L

2011-03-01

The application of starchy flours from different origins in food systems depends greatly on information about the chemical and functional properties of such food materials. Acorns are important forestry resources in the central and southern regions of Portugal. To preserve these fruits and to optimize their use, techniques like drying are needed. The effects of different drying temperatures on starch-related functional properties of acorn flours obtained from dried fruits of Quercus rotundifolia (QR) and Quercus suber (QS) were evaluated. Flours were characterized for amylose and resistant starch (RS) contents, swelling ability, and gelatinization properties. Drying temperature mainly affected amylose content and viscoamylographic properties. Amylograms of flours from fruits dried at 60 °C displayed higher consistency (2102 B.U. and 1560 B.U., respectively, for QR and QS). The transition temperatures and enthalpy were less affected by drying temperature, suggesting few modifications in starch structure during drying. QR flours presented different functional properties to those obtained from QS acorn flours. The effect of drying temperatures were more evident in QR.

New porous water ice metastable at atmospheric pressure obtained by emptying a hydrogen-filled ice

PubMed Central

del Rosso, Leonardo; Celli, Milva; Ulivi, Lorenzo

2016-01-01

The properties of some forms of water ice reserve still intriguing surprises. Besides the several stable or metastable phases of pure ice, solid mixtures of water with gases are precursors of other ices, as in some cases they may be emptied, leaving a metastable hydrogen-bound water structure. We present here the first characterization of a new form of ice, obtained from the crystalline solid compound of water and molecular hydrogen called C0-structure filled ice. By means of Raman spectroscopy, we measure the hydrogen release at different temperatures and succeed in rapidly removing all the hydrogen molecules, obtaining a new form of ice (ice XVII). Its structure is determined by means of neutron diffraction measurements. Of paramount interest is that the emptied crystal can adsorb again hydrogen and release it repeatedly, showing a temperature-dependent hysteresis. PMID:27819265

Behavior of high-performance concrete in structural applications.

DOT National Transportation Integrated Search

2007-10-01

High Performance Concrete (HPC) with improved properties has been developed by obtaining the maximum density of the matrix. Mathematical models developed by J.E. Funk and D.R. Dinger, are used to determine the particle size distribution to achieve th...

Revised structure for the phenazine antibiotic from Pseudomonas fluorescens 2-79 (NRRL B-15132).

PubMed Central

Brisbane, P G; Janik, L J; Tate, M E; Warren, R F

1987-01-01

A phenazine antibiotic (mp, 243 to 244 degrees C), isolated in a yield of 134 micrograms/ml from cultures of Pseudomonas fluorescens 2-79 (NRRL B-15132), was indistinguishable in all of its measured physicochemical (melting point, UV and infrared spectra, and gas chromatography-mass spectrometry data) and biological properties from synthetic phenazine-1-carboxylic acid. Gurusiddaiah et al. (S. Gurusiddaiah, D. M. Weller, A. Sarkar, and R. J. Cook, Antimicrob. Agents Chemother. 29:488-495, 1986) attributed a dimeric phenazine structure to an antibiotic with demonstrably similar properties obtained from the same bacterial strain. Direct comparison of the physicochemical properties of the authentic antibiotic obtained from D. M. Weller with synthetic phenazine-1-carboxylic acid and with the natural product from the present study established that all three samples were indistinguishable within the experimental error of each method. No evidence to support the existence of a biologically active dimeric species was obtained. Phenazine-1-carboxylic acid has a pKa of 4.24 +/- 0.01 (25 degrees C; I = 0.09), and its carboxylate anion shows no detectable antimicrobial activity compared with the active uncharged carboxylic acid species. These data suggest that phenazine-1-carboxylic acid is probably not an effective biological control agent for phytopathogens in environments with a pH greater than 7. Images PMID:3125789

Silicon carbide multilayer protective coating on carbon obtained by thermionic vacuum arc method

NASA Astrophysics Data System (ADS)

Ciupină, Victor; Lungu, Cristian Petrica; Vladoiu, Rodica; Prodan, Gabriel; Porosnicu, Corneliu; Belc, Marius; Stanescu, Iuliana M.; Vasile, Eugeniu; Rughinis, Razvan

2014-01-01

Thermionic vacuum arc (TVA) method is currently developing, in particular, to work easily with heavy fusible material for the advantage presented by control of directing energy for the elements forming a plasma. The category of heavy fusible material can recall C and W (high-melting point materials), and are difficult to obtain or to control by other means. Carbon is now used in many areas of special mechanical, thermal, and electrical properties. We refer in particular to high-temperature applications where unwanted effects may occur due to oxidation. Changed properties may lead to improper functioning of the item or device. For example, increasing the coefficient of friction may induce additional heat on moving items. One solution is to protect the item in question by coating with proper materials. Silicon carbide (SiC) was chosen mainly due to compatibility with coated carbon substrate. Recently, SiC has been used as conductive transparent window for optical devices, particularly in thin film solar cells. Using the TVA method, SiC coatings were obtained as thin films (multilayer structures), finishing with a thermal treatment up to 1000°C. Structural properties and oxidation behavior of the multilayer films were investigated, and the measurements showed that the third layer acts as a stopping layer for oxygen. Also, the friction coefficient of the protected films is lower relative to unprotected carbon films.

The effects of vegetation and soil hydraulic properties on passive microwave sensing of soil moisture: Data report for the 1982 fiels experiments

NASA Technical Reports Server (NTRS)

Oneill, P.; Jackson, T.; Blanchard, B. J.; Vandenhoek, R.; Gould, W.; Wang, J.; Glazar, W.; Mcmurtrey, J., III

1983-01-01

Field experiments to (1) study the biomass and geometrical structure properties of vegetation canopies to determine their impact on microwave emission data, and (2) to verify whether time series microwave data can be related to soil hydrologic properties for use in soil type classification. Truck mounted radiometers at 1.4 GHz and 5 GHz were used to obtain microwave brightness temperatures of bare vegetated test plots under different conditions of soil wetness, plant water content and canopy structure. Observations of soil moisture, soil temperature, vegetation biomass and other soil and canopy parameters were made concurrently with the microwave measurements. The experimental design and data collection procedures for both experiments are documented and the reduced data are presented in tabular form.

Numerical calculation of phase-matching properties in photonic crystal fibers with three and four zero-dispersion wavelengths.

PubMed

Zhao, Xingtao; Liu, Xiaoxu; Wang, Shutao; Wang, Wei; Han, Ying; Liu, Zhaolun; Li, Shuguang; Hou, Lantian

2015-10-19

Photonic crystal fibers with three and four zero-dispersion wavelengths are presented through special design of the structural parameters, in which the closing to zero and ultra-flattened dispersion can be obtained. The unique phase-matching properties of the fibers with three and four zero-dispersion wavelengths are analyzed. Variation of the phase-matching wavelengths with the pump wavelengths, pump powers, dispersion properties, and fiber structural parameters is analyzed. The presence of three and four zero-dispersion wavelengths can realize wavelength conversion of optical soliton between two anomalous dispersion regions, generate six phase-matching sidebands through four-wave mixing and create more new photon pairs, which can be used for the study of supercontinuum generation, optical switches and quantum optics.