Negative ternary set-sharing

The Set-Sharing domain has been widely used to infer at compiletime interesting properties of logic programs such as occurs-check reduction, automatic parallelization, and flnite-tree analysis. However, performing abstract uniflcation in this domain requires a closure operation that increases the number of sharing groups exponentially. Much attention has been given to mitigating this key inefflciency in this otherwise very useful domain. In this paper we present a novel approach to Set-Sharing: we define a new representation that leverages the complement (or negative) sharing relationships of the original sharing set, without loss of accuracy. Intuitively, given an abstract state sh\> over the finite set of variables of interest V, its negative representation is p(V) \ shy. Using this encoding during analysis dramatically reduces the number of elements that need to be represented in the abstract states and during abstract uniflcation as the cardinality of the original set grows toward 2 . To further compress the number of elements, we express the set-sharing relationships through a set of ternary strings that compacts the representation by eliminating redundancies among the sharing sets. Our experiments show that our approach can compress the number of relationships, reducing signiflcantly the memory usage and running time of all abstract operations, including abstract uniflcation.

Electronic properties of doped magnesium thioindate ternary spinel in the normal and in the inverse structure

We present a theoretical study of the structural and electronic properties of the M-doped MgIn2S4 ternary spinel semiconductor with M = V, Cr, and Mn. All substitutions, in the normal and in the inverse structure, are analyzed. Some of these possible substitutions present intermediate-band states in the band gap with a different occupation for a spin component. It increases the possibilities of inter-band transitions and could be interesting for applications in optoelectronic devices. The contribution to, and the electronic configuration of, these intermediate bands for the octahedral and tetrahedral sites is analyzed and discussed. The study of the substitutional energies indicates that these substitutions are favorable. Comparison between the pure and doped hosts absorption coefficients shows that this deeper band opens up more photon absorption channels and could therefore increase the solar-light absorption with respect to the host.

Experimental determination of some physical properties of gasoline,ethanol and ETBE ternary blends

The addition of oxygenated renewable fuels, such as ethanol or ethyl tert-butyl ether (ETBE) to standard gasoline may be necessary to comply with some environmental directives but could also prevent compliance with some fuel regulations and could also seriously change engine performance. From this point of view, the Reid Vapour Pressure (RVP), the distillation curve, the oxygen content and the density belong to the group of the most relevant parameters. This study evaluates the influence of the simultaneous addition of ethanol and ETBE on some physical properties of engine gasoline. The main conclusion is that the simultaneous addition of ETBE and ethanol changes the RVP, the distillation curve and the density in a way that can affect engine operation and the mandatory EN 228 and ASTM D4814 standards. Some opposite properties of both oxygenates could help to increase the renewable energy content without preventing compliance with these regulations.

Deep levels in a-plane, high Mg-content MgxZn1-xO epitaxial layers grown by molecular beam epitaxy

Deep level defects in n-type unintentionally doped a-plane MgxZn1−xO, grown by molecular beam epitaxy on r-plane sapphire were fully characterized using deep level optical spectroscopy (DLOS) and related methods. Four compositions of MgxZn1−xO were examined with x = 0.31, 0.44, 0.52, and 0.56 together with a control ZnO sample. DLOS measurements revealed the presence of five deep levels in each Mg-containing sample, having energy levels of Ec − 1.4 eV, 2.1 eV, 2.6 V, and Ev + 0.3 eV and 0.6 eV. For all Mg compositions, the activation energies of the first three states were constant with respect to the conduction band edge, whereas the latter two revealed constant activation energies with respect to the valence band edge. In contrast to the ternary materials, only three levels, at Ec − 2.1 eV, Ev + 0.3 eV, and 0.6 eV, were observed for the ZnO control sample in this systematically grown series of samples. Substantially higher concentrations of the deep levels at Ev + 0.3 eV and Ec − 2.1 eV were observed in ZnO compared to the Mg alloyed samples. Moreover, there is a general invariance of trap concentration of the Ev + 0.3 eV and 0.6 eV levels on Mg content, while at least and order of magnitude dependency of the Ec − 1.4 eV and Ec − 2.6 eV levels in Mg alloyed samples.

Electronic, structural, and optical properties of the host and Cr-doped cadmium thioindate

The cadmium thioindate spinel CdIn2S4 semiconductor has potential applications for optoelectronic devices. We present a theoretical study of the structural and optoelectronic properties of the host and of the Cr-doped ternary spinel. For the host spinel, we analyze the direct or indirect character of the energy bandgap, the change of the energy bandgap with the anion displacement parameter and with the site cation distribution, and the optical properties. The main effect of the Cr doping is the creation of an intermediate band within the energy bandgap. The character and the occupation of this band are analyzed for two substitutions: Cr by In and Cr by Cd. This band permits more channels for the photon absorption. The optical properties are obtained and analyzed. The absorption coefficients are decomposed into contributions from the different absorption channels and from the inter-and intra-atomic components.

Electronic property analysis of O-doped Cu3SbS3

The ternary Cu-Sb-S semiconductors are considered to be sustainable and potential alternative absorber materials in thin film photovoltaic applications. In these compounds, several phases may coexist, albeit in different proportions depending on experimental growth conditions. Additionally, the photovoltaic efficiency could be increased with isoelectronic doping. In this work we analyze the electronic properties of O-doped Cu3SbS3 in two structures: the wittichenite and the skinnerite. We use first-principles within the density functional formalism with two different exchange-correlation potentials. In addition, we estimate the potential of these compounds for photovoltaic applications.

Superplastic deformation of directionally solidified nanofibrillar Al2O3-Y3Al5O12-ZrO2 eutectics

Nanofibrillar Al2O3–Y3Al5O12–ZrO2 eutectic rods were manufactured by directional solidification from the melt at high growth rates in an inert atmosphere using the laser-heated floating zone method. Under conditions of cooperative growth, the ternary eutectic presented a homogeneous microstructure, formed by bundles of single-crystal c-oriented Al2O3 and Y3Al5O12 (YAG) whiskers of ≈100 nm in width with smaller Y2O3-doped ZrO2 (YSZ) whiskers between them. Owing to the anisotropic fibrillar microstructure, Al2O3–YAG–YSZ ternary eutectics present high strength and toughness at ambient temperature while they exhibit superplastic behavior at 1600 K and above. Careful examination of the deformed samples by transmission electron microscopy did not show any evidence of dislocation activity and superplastic deformation was attributed to mass-transport by diffusion within the nanometric domains. This combination of high strength and toughness at ambient temperature together with the ability to support large deformations without failure above 1600 K is unique and shows a large potential to develop new structural materials for very high temperature structural applications.

Comportamiento mecánico de nuevas aleaciones de wolframio en función de la temperatura

La presente memoria de tesis tiene como objetivo principal la caracterización mecánica en función de la temperatura de nueve aleaciones de wolframio con contenidos diferentes en titanio, vanadio, itria y lantana. Las aleaciones estudiadas son las siguientes: W-0.5%Y2O3, W-2%Ti, W-2% Ti-0.5% Y2O3, W-4% Ti-0.5% Y2O3, W-2%V, W- 2%Vmix, W-4%V, W-1%La2O3 and W-4%V-1%La2O3. Todos ellos, además del wolframio puro se fabrican mediante compresión isostática en caliente (HIP) y son suministradas por la Universidad Carlos III de Madrid. La investigación se desarrolla a través de un estudio sistemático basado en ensayos físicos y mecánicos, así como el análisis post mortem de las muestras ensayadas. Para realizar dicha caracterización mecánica se aplican diferentes ensayos mecánicos, la mayoría de ellos realizados en el intervalo de temperatura de 25 a 1000 º C. Los ensayos de caracterización que se llevan a cabo son: • Densidad • Dureza Vicker • Módulo de elasticidad y su evolución con la temperatura • Límite elástico o resistencia a la flexión máxima, y su evolución con la temperatura • Resistencia a la fractura y su comportamiento con la temperatura. • Análisis microestructural • Análisis fractográfico • Análisis de la relación microestructura-comportamiento macroscópico. El estudio comienza con una introducción acerca de los sistemas en los que estos materiales son candidatos para su aplicación, para comprender las condiciones a las que los materiales serán expuestos. En este caso, el componente que determina las condiciones es el Divertor del reactor de energía de fusión por confinamiento magnético. Parece obvio que su uso en los componentes del reactor de fusión, más exactamente como materiales de cara al plasma (Plasma Facing Components o PFC), hace que estas aleaciones trabajen bajo condiciones de irradiación de neutrones. Además, el hecho de que sean materiales nuevos hace necesario un estudio previo de las características básicas que garantice los requisitos mínimos antes de realizar un estudio más complejo. Esto constituye la principal motivación de la presente investigación. La actual crisis energética ha llevado a aunar esfuerzos en el desarrollo de nuevos materiales, técnicas y dispositivos para la aplicación en la industria de la energía nuclear. El desarrollo de las técnicas de producción de aleaciones de wolframio, con un punto de fusión muy alto, requiere el uso de precursores de sinterizado para lograr densificaciones más altas y por lo tanto mejores propiedades mecánicas. Este es el propósito de la adición de titanio y vanadio en estas aleaciones. Sin embargo, uno de los principales problemas de la utilización de wolframio como material estructural es su alta temperatura de transición dúctil-frágil. Esta temperatura es característica de materiales metálicos con estructura cúbica centrada en el cuerpo y depende de varios factores metalúrgicos. El proceso de recristalización aumenta esta temperatura de transición. Los PFC tienen temperaturas muy altas de servicio, lo que facilita la recristalización del metal. Con el fin de retrasar este proceso, se dispersan partículas insolubles en el material permitiendo temperaturas de servicio más altas. Hasta ahora se ha utilizado óxidos de torio, lantano e itrio como partículas dispersas. Para entender cómo los contenidos en algunos elementos y partículas de óxido afectan a las propiedades de wolframio se estudian las aleaciones binarias de wolframio en comparación con el wolframio puro. A su vez estas aleaciones binarias se utilizan como material de referencia para entender el comportamiento de las aleaciones ternarias. Dada la estrecha relación entre las propiedades del material, la estructura y proceso de fabricación, el estudio se completa con un análisis fractográfico y micrográfico. El análisis fractográfico puede mostrar los mecanismos que están implicados en el proceso de fractura del material. Por otro lado, el estudio micrográfico ayudará a entender este comportamiento a través de la identificación de las posibles fases presentes. La medida del tamaño de grano es una parte de la caracterización microestructural. En esta investigación, la medida del tamaño de grano se llevó a cabo por ataque químico selectivo para revelar el límite de grano en las muestras preparadas. Posteriormente las micrografías fueron sometidas a tratamiento y análisis de imágenes. El documento termina con una discusión de los resultados y la compilación de las conclusiones más importantes que se alcanzan después del estudio. Actualmente, el desarrollo de nuevos materiales para aplicación en los componentes de cara al plasma continúa. El estudio de estos materiales ayudará a completar una base de datos de características que permita hacer una selección de ellos más fiable. The main goal of this dissertation is the mechanical characterization as a function of temperature of nine tungsten alloys containing different amounts of titanium, vanadium and yttrium and lanthanum oxide. The alloys under study were the following ones: W-0.5%Y2O3, W-2%Ti, W-2% Ti-0.5% Y2O3, W-4% Ti-0.5% Y2O3, W-2%V, W- 2%Vmix, W-4%V, W-1%La2O3 and W-4%V-1%La2O3. All of them, besides pure tungsten, were manufactured using a Hot Isostatic Pressing (HIP) process and they were supplied by the Universidad Carlos III de Madrid. The research was carried out through a systematic study based on physical and mechanical tests as well as the post mortem analysis of tested samples. Diverse mechanical tests were applied to perform this characterization; most of them were conducted at temperatures in the range 25-1000 ºC. The following characterization tests were performed: • Density • Vickers hardness • Elastic modulus • Yield strength or ultimate bending strength, and their evolution with temperature • Fracture toughness and its temperature behavior • Microstructural analysis • Fractographical analysis • Microstructure-macroscopic relationship analysis This study begins with an introduction regarding the systems where these materials could be applied, in order to establish and understand their service conditions. In this case, the component that defines the conditions is the Divertor of magnetic-confinement fusion reactors. It seems obvious that their use as fusion reactor components, more exactly as plasma facing components (PFCs), makes these alloys work under conditions of neutron irradiation. In addition to this, the fact that they are novel materials demands a preliminary study of the basic characteristics which will guarantee their minimum requirements prior to a more complex study. This constitutes the motivation of the present research. The current energy crisis has driven to join forces so as to develop new materials, techniques and devices for their application in the nuclear energy industry. The development of production techniques for tungsten-based alloys, with a very high melting point, requires the use of precursors for sintering to achieve higher densifications and, accordingly, better mechanical properties. This is the purpose of the addition of titanium and vanadium to these alloys. Nevertheless, one of the main problems of using tungsten as structural material is its high ductile-brittle transition temperature. This temperature is characteristic of metallic materials with body centered cubic structure and depends on several metallurgical factors. The recrystallization process increases their transition temperature. Since PFCs have a very high service temperature, this facilitates the metal recrystallization. In order to inhibit this process, insoluble particles are dispersed in the material allowing higher service temperatures. So far, oxides of thorium, lanthanum and yttrium have been used as dispersed particles. Tungsten binary alloys are studied in comparison with pure tungsten to understand how the contents of some elements and oxide particles affect tungsten properties. In turn, these binary alloys are used as reference materials to understand the behavior of ternary alloys. Given the close relationship between the material properties, structure and manufacturing process, this research is completed with a fractographical and micrographic analysis. The fractographical analysis is aimed to show the mechanisms that are involved in the process of the material fracture. Besides, the micrographic study will help to understand this behavior through the identification of present phases. The grain size measurement is a crucial part of the microstructural characterization. In this work, the measurement of grain size was carried out by chemical selective etching to reveal the boundary grain on prepared samples. Afterwards, micrographs were subjected to both treatment and image analysis. The dissertation ends with a discussion of results and the compilation of the most important conclusions reached through this work. The development of new materials for plasma facing components application is still under study. The analysis of these materials will help to complete a database of the features that will allow a more reliable materials selection.

Microscopic Analysis and Applications of the Cu(Sb,Bi)S2 High Optical Absorption

Ternary Cu(Sb,Bi)S2 semiconductors are a group of materials with a wide variety of applications, especially photovoltaic. An analysis of the structural, electronic, and optical properties obtained from first-principles is presented. The microscopic justification of the high absorption coefficients is carried out by splitting the optical properties on chemical species contributions according to the symmetry. Focusing on photovoltaic applications, and from first-principles results, the efficiencies for several solar spectra are obtained as a function of the device thickness. This study indicates the great potential of these materials for photovoltaic and other optical devices.

Optical absorption and applications of the ABO4 (A=Ca, Pb and B= Mo, W) semiconductors

Ternary molybdates and tungstates ABO4 (A=Ca, Pb and B= Mo, W) are a group of materials that could be used for a variety of optoelectronic applications. We present a study of the optoelectronic properties based on first-principles using several orbitaldependent one-electron potentials applied to several orbital subspaces. The optical properties are split into chemical-species contributions in order to quantify the microscopic contributions. Furthermore, the effect of using several one-electron potentials and orbital subspaces is analyzed. From the results, the larger contribution to the optical absorption comes from the B-O transitions. The possible use as multi-gap solar cell absorbents is analyzed.

Unsaturated polyester-poly(epsilon-caprolactone) hybrid nanocomposites: Thermal-mechanical properties

This paper reports on the thermal behavior and mechanical properties of nanocomposites based on unsaturated polyester resin (UP) modified with poly(ɛ-caprolactone) (PCL) and reinforced with an organically modified clay (cloisite 30B). To optimize the dispersion of 30B and the mixing of PCL in the UP resin, two different methods were employed to prepare crosslinked UP–PCL-30B hybrid nanocomposites. Besides, two samples of poly(ɛ-caprolactone) of different molecular weight (PCL2: Mn = 2.103g.mol−1 and PCL50: Mn = 5.104g.mol−1) were used at several concentrations (4, 6, 10 wt%). The 30B concentration was 4 wt% in all the nanocomposites. The morphology of the samples was studied by scanning electron microscopy (SEM). The analysis of X-ray patterns reveals that intercalated structures have been found for all ternary nanocomposites, independently of the molecular weight, PCL concentration and the preparation method selected. A slight rise of the glass transition temperature, Tg, is observed in UP/PCL/4%30B ternary nanocomposites regarding to neat UP. The analysis of the tensile properties of the ternary (hybrid) systems indicates that UP/4%PCL2/4%30B nanocomposite improves the tensile strength and elongation at break respect to the neat UP while the Young modulus remains constant

Optoelectronic property analysis of MCrO4 (M=Ba, Sr) with a response to visible light irradiation

Ternary MCrO4 (M = Ba, Sr) semiconductors are materials with a variety of photocatalyst and optoelectronic applications. We present detailed microscopic analyses based on first principles of the structure, the electronic properties and the optical absorption in which the difference between symmetrically non-equivalent atoms has been considered. The high absorption coefficients of these materials are split into chemical species contributions in accordance with the symmetry. The high optical absorption in these materials is mainly because of the Cr–O inter-species transitions.