Synthesis, optical and ferroelectric properties of PZT thin films: experimental and theoretical investigation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Photoluminescence of crystalline and disordered BTO : Mn powder: Experimental and theoretical modeling

Disordered and crystalline Mn-doped BaTiO3 (BTO:Mn) powders were synthesized by the polymeric precursor method. After heat treatment, the nature of visible photoluminescence (PL) at room temperature in amorphous BTO:Mn was discussed, considering results of experimental and theoretical studies. X-ray diffraction (XRD), PL, and UV-vis were used to characterize this material. Rietveld refinement of the BTO:Mn from XRD data was used to built two models, which represent the crystalline BTO:Mn (BTO:Mn,) and disordered BTO:Mn (BTO:Mn-d) structures. Theses models were analyzed by the periodic ab initio quantum mechanical calculations using the CRYSTAL98 package within the framework of density functional theory at the B3LYP level. The experimental and theoretical results indicated that PL is related with the degree of disorder in the BTO:Mn powders and also suggests the presence of localized states in the disordered structure. (c) 2006 Elsevier B.V. All rights reserved.

Towards an insight on the photoluminescence of disordered CaWO4 from a joint experimental and theoretical analysis

A joint experimental and theoretical study has been carried out to rationalize for the first time the photoluminescence (PL) properties of disordered CaWO4 (CWO) thin films. From the experimental side, thin films of CWO have been synthesized following a soft chemical processing, their structure has been confirmed by X-ray diffraction data and corresponding PL properties have been measured using the 488 nm line of an argon ion laser. Although we observe PL at room temperature for the crystalline thin films, the structurally disordered samples present much more intense emission. From the theoretical side, first principles quantum mechanical calculations, based on density functional theory at B3LYP level, have been employed to study the electronic structure of a crystalline (CWO-c) and asymmetric (CWO-a) periodic model. Electronic properties are analyzed in the light of the experimental results and their relevance in relation to the PL behavior of CWO is discussed. The symmetry breaking process on going from CWO-c to CWO-a creates localized electronic levels above the valence band and a negative charge transfer process takes place from threefold, WO3, to fourfold, WO4,. tungsten coordinations. The correlation of both effects seems to be responsible for the PL of amorphous CWO. (c) 2005 Elsevier B.V. All rights reserved.

Theoretical and experimental study of the relation between photoluminescence and structural disorder in barium and strontium titanate thin films

Thin films of barium and strontium titanate (BST), synthesized by the polymeric precursor solution and spin coated on [Pt (140nm)/Ti (10 nM)/SiO2(1000 nm)/Si] substrates were found to be photoluminescent at room temperature when heat treated below 973 K, i.e. before their crystallization. First principles quantum mechanical techniques, based on density functional theory (DFT) were employed to study the electronic structure of two periodic models: one is standing for the crystalline BST thin film and the other one for the structurally disordered thin film. The aim is to compare the photoluminescence (PL) spectra of the crystalline and disordered thin films with their UV-vis spectra and with their computed electronic structures. The calculations show that new localized states are created inside the band gap of the crystalline model, as predicted by the UV-vis spectra. The study of the charge repartition in the structure before and after deformation of the periodic model shows that a charge gradient appears among the titanate clusters. This charge gradient, together with the new localized levels, gives favorable conditions for the trapping of holes and electrons in the structure, and thus to a radiative recombination process. Our models are not only consistent with the experimental data, they also allow to explain the relations between structural disorder and photoluminescence at room temperature. (c) 2005 Elsevier Ltd. All rights reserved.

A theoretical investigation of the structural and eletronic properties of orthorhombic CaZrO3

A CaZrO3 (CZO) powder was prepared by the soft chemical, polymeric precursor method (PPM). The CZO crystalline structure was investigated by powder X-ray diffraction (XDR), Retvield Refinament data, Raman spectra and ultraviolet–visible absorption spectroscopy. A theoretical study was performed using a periodic quantum mechanical calculation (CRYSTAL09 program). The periodic model built for the crystalline CZO structure was consistent with the experimental data obtained from structural and electronic properties. These results show that the material has an orthorhombic structure with experimental and theoretical gap values of 5.7 eV and 6.2 eV, respectively. In this article, we discuss the hybridization process of the oxygen p-orbitals and of the zirconium d-orbitals and analyze their band structures and density of states (partial and total).

A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al-2(WO4)(3) powders

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Avaliação da distribuição das forças produzidas com arco lingual removível pelo método de elementos finitos

Pós-graduação em Ciências Odontológicas - FOAR

Estudio acústico de la iglesia Santa María del Castillo

En el presente proyecto se ha realizado un estudio sobre las condiciones acústicas de la iglesia Santa María del Castillo, ubicada en la localidad de Campo Real, al sureste de Madrid. Se trata de una iglesia construida entre los siglos XIV y XVII en diferentes fases, rica en características arquitectónicas correspondientes a varios estilos, tales como el gótico, el renacentista y el barroco. Reconocida en 1981 por sus valores arquitectónicos como Monumento Histórico–Artístico. A partir de unas completas mediciones del interior de la iglesia, se ha realizado un modelo tridimensional del mismo como base para la simulación mediante el software de simulación acústica EASE versión 4.3. Para conseguir que este modelo se asemeje a la realidad, se han realizado medidas del ruido de fondo en el interior de la iglesia en diferentes condiciones ambientales. Además se han creado mediante el software los coeficientes de absorción correspondientes a cada material presente en el interior de la iglesia y se han tenido en cuenta las características de los altavoces utilizados en la megafonía del recinto. El modelo en 3D obtenido caracteriza completamente las condiciones acústicas de la iglesia Santa María del Castillo, y nos sirve para valorar cómo es el sonido en el interior de la misma. Para ello obtenemos valores de diferentes parámetros acústico realizando simulaciones. Parámetros como el tiempo de reverberación y el nivel de presión sonora nos dan una idea general de cómo es el campo sonoro en el interior del recinto. Otros parámetros como el ALCons y el STI nos dan información sobre la inteligibilidad de la palabra en el recinto en el que se está realizando el estudio. Finalmente basándonos en los resultados obtenidos de la simulación se sacan conclusiones sobre las características acústicas de este recinto. La iglesia estudiada no es un recinto apropiado para la palabra y/o la música, además el predominio del campo reverberante sobre el campo directo es claro, esto es debido a las dimensiones del recinto y la poca absorción de los diferentes materiales empleados en su construcción, que son bastante reflexivos al sonido. ABSTRACT The present project undertakes the acoustic study of the church Santa María del Castillo. The church is the main temple of Campo Real, in the south-east of Madrid. It was built over different phases between the 14th and the 17th centuries and therefore, the presence of several architectural styles makes the church of Campo Real an interesting aim for this study. The building was recognised as Historic-Artistic Monument for its architectural value in 1981. Complete measurements from inside of the church were taken to build a computational 3D model which has been used to perform acoustic simulations of the church with the software EASE (Version 4.3). Noise measurements have been taken inside the church at different ambient conditions and they have been used to improve the reliability of the computational model. Furthermore, the model has been provided with software generated absorption coefficients and the characteristics of the actual loudspeakers have been taken into account. The 3D model created characterises all the acoustic conditions of the church Santa María del Castillo and allows the study of the sound properties inside the temple. Parameters such as reverberation time and sound pressure level were calculated performing simulations so the sound field inside the building can be described. Other parameters such as the Articulation Loss of Consonants (ALCons) and the Speech Transmission Index (STI) were studied to derive information about intelligibility inside the church. Finally, based on the results obtained by the simulation, I expose my conclusions about the acoustic characteristics of the building. The main conclusion derived from the present study is that the temple is not an appropriate place for voice or music listening due to the dimensions and the characteristics of the materials used in the construction since they are highly reflective to sound. The reverberant field predominates over the whole audience area in comparison with the direct field.

Effects of the fibers distribution in the human eardrum: A biomechanical study

The eardrum separates the external ear from the middle ear and it is responsible to convert the acoustical energy into mechanical energy. It is divided by pars tensa and pars flaccida. The aim of this work is to analyze the susceptibility of the four quadrants of the pars tensa under negative pressure, to different lamina propria fibers distribution. The development of associated ear pathology, in particular the formation of retraction pockets, is also evaluated. To analyze these effects, a computational biomechanical model of the tympano-ossicular chain was constructed using computerized tomography images and based on the finite element method. Three fibers distributions in the eardrum middle layer were compared: case 1 (eardrum with a circular band of fibers surrounding all quadrants equally), case 2 (eardrum with a circular band of fibers that decreases in thickness in posterior quadrants), case 3 (eardrum without circular fibers in the posterior/superior quadrant). A static analysis was performed by applying approximately 3000Pa in the eardrum. The pars tensa of the eardrum was divided in four quadrants and the displacement of a central point of each quadrant analyzed. The largest displacements of the eardrum were obtained for the eardrum without circular fibers in the posterior/superior quadrant.

Effects of the fibers distribution in the human eardrum: A biomechanical study

The eardrum separates the external ear from the middle ear and it is responsible to convert the acoustical energy into mechanical energy. It is divided by pars tensa and pars flaccida. The aim of this work is to analyze the susceptibility of the four quadrants of the pars tensa under negative pressure, to different lamina propria fibers distribution. The development of associated ear pathology, in particular the formation of retraction pockets, is also evaluated. To analyze these effects, a computational biomechanical model of the tympano-ossicular chain was constructed using computerized tomography images and based on the finite element method. Three fibers distributions in the eardrum middle layer were compared: case 1 (eardrum with a circular band of fibers surrounding all quadrants equally), case 2 (eardrum with a circular band of fibers that decreases in thickness in posterior quadrants), case 3 (eardrum without circular fibers in the posterior/superior quadrant). A static analysis was performed by applying approximately 3000Pa in the eardrum. The pars tensa of the eardrum was divided in four quadrants and the displacement of a central point of each quadrant analyzed. The largest displacements of the eardrum were obtained for the eardrum without circular fibers in the posterior/superior quadrant.

Partial completion of activity in business process specification

We examine the current workflow modelling capability from a new angle and demonstrate a weakness of current workflow specification languages in relation to execution of activities. This shortcoming is mainly due to serious limitations of the corresponding computational/execution model behind the business process modelling language constructs. The main purpose of this paper is the introduction of new specification/modelling constructs allowing for more precise representation of complex activity states during its execution. This new concept enables visibility of a new activity state–partial completion of activity, which in turn allows for a more flexible and precise enforcement/monitoring of automated business processes.

Investigating the use of LiDAR scanning as a method for the measurement of timber distortion features

Measuring the extent to which a piece of structural timber has distorted at a macroscopic scale is fundamental to assessing its viability as a structural component. From the sawmill to the construction site, as structural timber dries, distortion can render it unsuitable for its intended purposes. This rejection of unusable timber is a considerable source of waste to the timber industry and the wider construction sector. As such, ensuring accurate measurement of distortion is a key step in addressing ineffciencies within timber processing. Currently, the FRITS frame method is the established approach used to gain an understanding of timber surface profile. The method, while reliable, is dependent upon relatively few measurements taken across a limited area of the overall surface, with a great deal of interpolation required. Further, the process is unavoidably slow and cumbersome, the immobile scanning equipment limiting where and when measurements can be taken and constricting the process as a whole. This thesis seeks to introduce LiDAR scanning as a new, alternative approach to distortion feature measurement. In its infancy as a measurement technique within timber research, the practicalities of using LiDAR scanning as a measurement method are herein demonstrated, exploiting many of the advantages the technology has over current approaches. LiDAR scanning creates a much more comprehensive image of a timber surface, generating input data multiple magnitudes larger than that of the FRITS frame. Set-up and scanning time for LiDAR is also much quicker and more flexible than existing methods. With LiDAR scanning the measurement process is freed from many of the constraints of the FRITS frame and can be done in almost any environment. For this thesis, surface scans were carried out on seven Sitka spruce samples of dimensions 48.5x102x3000mm using both the FRITS frame and LiDAR scanner. The samples used presented marked levels of distortion and were relatively free from knots. A computational measurement model was created to extract feature measurements from the raw LiDAR data, enabling an assessment of each piece of timber to be carried out in accordance with existing standards. Assessment of distortion features focused primarily on the measurement of twist due to its strong prevalence in spruce and the considerable concern it generates within the construction industry. Additional measurements of surface inclination and bow were also made with each method to further establish LiDAR's credentials as a viable alternative. Overall, feature measurements as generated by the new LiDAR method compared well with those of the established FRITS method. From these investigations recommendations were made to address inadequacies within existing measurement standards, namely their reliance on generalised and interpretative descriptions of distortion. The potential for further uses of LiDAR scanning within timber researches was also discussed.

Some Computational Aspects of the Consistent Mass Finite Element Method for a (semi-)periodic Eigenvalue Problem

We consider a model eigenvalue problem (EVP) in 1D, with periodic or semi–periodic boundary conditions (BCs). The discretization of this type of EVP by consistent mass finite element methods (FEMs) leads to the generalized matrix EVP Kc = λ M c, where K and M are real, symmetric matrices, with a certain (skew–)circulant structure. In this paper we fix our attention to the use of a quadratic FE–mesh. Explicit expressions for the eigenvalues of the resulting algebraic EVP are established. This leads to an explicit form for the approximation error in terms of the mesh parameter, which confirms the theoretical error estimates, obtained in [2].