Tillsammans med företaget Houdini Sportswear har det här projektets ämne och avgränsningar tagits fram. Houdini är ett svenskt klädföretag som designar friluftskläder av hög kvalitet och med stort fokus på funktion och komfort. De letar ständigt efter nya lösningar för utveckling kring smartare materialval, förbättrad funktion och komfort och mindre materialåtgång. I det här projektet vill Houdini undersöka hur man kan utveckla förhållandet mellan värmeisolering och vikt i flatstickade textila strukturer. Genom att öka textilens värmeisolerande förmåga med fokus på minskad vikt kan både materialåtgång och ökad funktion och komfort nås. En av de viktigaste faktorerna som bidrar till hög värmeisolerande förmåga är mängden instängd stilla luft i den textila strukturen. En tät ytstruktur och mycket volym med många luftfickor är därför intressant för att behålla och immobilisera luften i varan. Syftet med studien är att undersöka hur justeringar av parametrar i en distanstextil, stickad på flatstickmaskin påverkar den värmeisolerande förmågan. Tillsammans med Houdini har en viktbegränsning satts på 400 g/m2 och genom hela studien används endast en typ av ullgarn med garngrovlek Nm 48/2 för att skapa en vara som är i monomaterial och som relativt lätt kan brytas ner.   För att testa den värmeisolerande förmågan hos textilier idag använder Houdini och flera andra företag standardiserade testmetoder. På forskningsinstitutet Swerea IVF finns möjligheten att testa sina textilier med vald testmetod. Dessa metoder är dock otillgängliga och kräver avancerad utrustning som kan försvåra processen och ta lång tid. Studiens syfte är därför även att ta fram och jämföra en egen, mer lättillgänglig, framtagen testmetod för värmeisolering med två standardiserade testmetoder, SS-­ISO 5085-­1:2004 och ISO 11092:2014, för att se om och hur resultaten varierar mellan dem.   En förstudie genomförs där olika bindningar och två egna testmetoder för värmeisolering tas fram. En av testmetoderna och en distanstextil utvecklas vidare i huvudstudien. Fokus ligger på variationer av distanstrådens masklängd och placering. Samtliga prover från huvudstudien testas på den egna testmetoden och vissa utvalda prover testas på de två nämnda standardiserade testmetoderna på Swerea IVF. Sedan görs en jämförelse mellan resultaten.   Resultatet visar att det inte finns något tydligt samband mellan ökad masklängd och ökad värmeisoleringsförmåga. Däremot kan vissa slutsatser dras om att ökade intervaller av distanstrådens placering kan öka den värmeisolerande förmågan. Detta ökar dock även vikten. Resultat från mätningar med tre olika testmetoder visar att rangordningen av provers värmeisolerande förmåga skiljer sig mellan de olika metoderna. Den egna testmetoden bör därför vidareutvecklas men anses ändå ha potential för att jämföra provers värmeisolerande förmåga. / This study is a collaboration with the sportswear company Houdini Sportswear. They are looking for new ways to improve function and comfort in their garments with less material waste and choosing more sustainable materials. The aim of this study is to investigate the relationship between heat and weight in flat bed knitted spacer structures and what parameters that affects it. By creating a material with high heat insulating properties and with focus on reducing the weight it is possible to reduce the material waste and to achieve an improved function. One of the most important factors contributing to high insulation value is the amount of entrapped still air within the textile structure. This project therefore investigates how the stitch length and the placement of the spacer thread can affect the amount of air within the structure and thereby the thermal insulation. Together with Houdini a weight limit has been set to 400 g/m2 and only one type of wool yarn is used throughout the project in order to make a mono-­material fabric that can more easily degrade.   When measuring the thermal insulation properties of a fabric standardized methods are often used. These might have advanced equipment and be hard to access.The second aim of this project is therefore to develop a more accessible test method for measurement of thermal insulation in textiles and also to compare the results from the own method with the results from two standardized methods.   A pre study is made where different structures and two own developed test methods are being investigated. One of the test methods and a spacer binding is further developed in the main study where focus lies on reproducibility of the tests, and variations of the spacer thread stitch length and placement. All of the samples from the main study is tested on the own developed test method and some chosen samples are tested on two standardized test methods: ISO 5085-­1:2004 and ISO 11092:2014 at the Swedish research institute Swerea IVF. A comparison is made between the results from the three methods.   The results show that tests with our own developed test method has not been able to show a clear relationship between heat insulation and the changes of parameters in different textiles. Although, the samples that have been tested indicate that there might be a relationship between high heat insulating properties when the spacer thread is knitting more frequently. When comparing the results from the three different test methods the own developed method show different raking from the two standardized methods. The own developed test method should therefore be further developed. But still, after discussion with Valter Dejke, researcher at Swerea IVF, and Sibel Okcabol, quality manager at Swerea IVF, it is believed that the own test method could be used for comparing thermal insulating properties between textiles.

Cette thèse, intitulé « Effet de structuration à l'échelle du nanomètre sur le transport de phonon à basse température » c'est déroulé pendant trois ans au sein du groupe Thermodynamique et Biophysique des Petits Systèmes de l'Institut Néel.Il s'agit de comprendre et de contrôler le transport de chaleur au sein d'échantillons ayant des variations de l'ordre du nanomètre. Ces échantillons ont surtout été des nanofils suspendus en silicium. La fabrication a été réalisée au sein de l'Institut Néel. Lors de ces trois années, trois résultats importants ont été réalisés.Tout d'abord, il a fallu vérifier que le transport de chaleur ne soit pas dominé par un effet dû aux contacts entre le nanofil suspendu et le bain thermique. Cela a pu être mis en évidence grâce à la concordance entre les mesures et le modèle appelé Casimir-Ziman. Mais cela a surtout été vérifié avec des fils dont la jonction au bain thermique a été adaptée afin de permettre une transmission proche de l'unité. Ces fils profilés ayant la même conductance thermique que les fils avec une jonction abrupte au bain thermique, cela prouve que la transmission est toujours proche de 1.Ensuite des mesures sur des fils dont la section est ondulée ont permis de montrer une réduction de la conductance thermique. Cette réduction est expliquée par la présence de rétrodiffusion des phonons à la surface, ce qui entraîne une grande réduction de leur libre parcours moyen. Ainsi, les phonons dans un nanofil droit ont un libre parcours moyen jusqu'à 9 fois plus grand que dans ces nanofils à la section ondulée. Des simulations avec la méthode de Monte-Carlo ont permis de mettre en évidence cet effet.Si ces premiers résultats ont été réalisés pour des fils de silicium monocristallin, le dernier travail a porté sur l'étude d'échantillon en nitrure de silicium. Ce matériau est un matériau amorphe. La physique du transport de chaleur au sein des matériaux amorphes n'est pas encore complètement comprise. Cependant les mesures faites sur ces matériaux montrent un comportement similaire, tant qualitatif que quantitatif, pour presque tous les matériaux amorphes. Nous avons donc mesurés des échantillons de différentes sortes, afin de vérifier si ce comportement était toujours valable, lorsque la dimension de l'échantillon est réduite. Le résultat de nos mesures est que la dimension joue un rôle sur le transport. Tout comme dans les matériaux cristallins, la basse dimension de l'échantillon va limiter le transport de chaleur. Cependant le transport dans les échantillons de basses dimensions montre le même comportement qualitatif que les matériaux amorphes massifs. Ce travail peut permettre de donner des pistes pour la compréhension du transport de chaleur au sein des matériaux amorphes.En conclusion ce travail m'a permis de fabriquer puis de mesurer le transport de chaleur dans différents types d'échantillons. Les résultats obtenus permettent une meilleur connaissance du transport des phonons, et donc aident à ouvrir la voie vers un meilleur contrôle du transport de la chaleur. / This PhD entitled "Nanoscale structuration effect on the phonon transport at low temperature" take place for three years in the Thermodynamique et Biophysique des Petits Systèmes of the Institut Néel.The context of this PhD is to understand and control the heat transport in samples with variations at the nanoscale. These samples were mostly suspended silicon nanowires. The production was performed in the Néel Institute. During these three years, three important results have been demonstrated.First, we verify that heat transport is not dominated by an effect due to the contact between the suspended nanowire and the thermal bath. This has been demonstrated by the agreement between the measurements and the model called Casimir-Ziman. It was also mainly verified with wires whose junction to the thermal bath has been adapted to allow transmission close to unity. These profiles nanowires have the same thermal conductance as a nanowire with abrupt junction to the thermal bath. This proves that the transmission is always close to 1.Then measurements on nanowires whose section is corrugated have shown a reduction in thermal conductance. This reduction is explained by the presence of backscatter phonons at the surface, resulting in a large reduction of their mean free path. Thus, the phonons in a smooth nanowire have a mean free path up to 9 times greater than in these corrugated nanowires. Simulations with the Monte-Carlo method also demonstrate this effect.If these first results were achieved for monocrystalline silicon nanowires, my last work has focused on the study sample of silicon nitride. This material is an amorphous one. Physics of heat transport in amorphous materials is not yet fully understood. However, measurements on these materials show a similar behavior, both qualitatively and quantitatively, for almost all amorphous materials. We have measured samples of different kinds, to see if this behavior was still valid when the sample size is reduced. The result of our measurements is that the size plays a role in transport. As in crystalline materials, the small sample size will limit the heat transport. However transport in low-dimensional samples shows the same behavior qualitatively as in bulk amorphous materials. This can help provide clues for understanding the heat transport in amorphous materials.In conclusion, this work has allowed me to make and measure the heat transport in different types of samples. The results allow a better knowledge of the phonon transport, thus helping to pave the way towards a better control of heat transport.

Made available in DSpace on 2015-05-08T14:53:20Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 2371434 bytes, checksum: 9feb77190f039aa7f22992e3cc4e4ad9 (MD5) Previous issue date: 2012-02-10 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / This dissertation studied the behavior thermal, physical and mechanical of mortar coatings composed of pure gypsum, plaster / EVA (ethylene-vinyl acetate copolymer) and gypsum / vermiculite applied on surfaces of building walls in order to reduce the thermal load on the walls consisted of conventional ceramic bricks and cement-sand mortar, taken as a reference. The objective was to obtain a material capable of reducing the thermal load and therefore the consumption of electrical energy used in air conditioning system for the thermal comfort of people and protection of equipment from the electrical substation of CHESF located in Milagres, in the semi-arid northeast of Brazil. The mortars were developed at the Laboratory for Testing Materials and Structures LABEME / UFPB, and underwent tests assessing their physical and mechanical properties. The result showed that the mortars have developed physical and mechanical properties that satisfy the standards in Brazil, being suitable the use of coating internal and external walls. Moreover, its application involves the reduction of non-degradable material released in nature, as the residue of EVA. The thermal conductivity of each mortar was obtained at the Laboratory of Porous Media and Thermophysical Properties LMPT UFSC-through flowmetric method. The mortar plaster, plaster / EVA and gypsum / vermiculite showed the thermal conductivity of 0.43 W / mK, 0.41 W / mK and 0.22 W / mK, respectively, behaving as thermal insulation. The results showed that the coating using mortar and plaster gypsum / EVA had a 18% reduction of thermal load of the environment on the wall by reference. And using the coating gypsum mortar / vermiculite this reduction reached 36%. / A presente dissertação estudou o compartamento térmico, físico e mecânico das argamassas de revestimentos compostas por gesso puro, gesso/EVA (ethylene-vinyl acetate copolymer) e gesso/vermiculita aplicadas nas superficies das paredes de edificação visando à redução da carga térmica relativamente às paredes convencionais constituídas de tijolos de cerâmica e argamassas de cimento-areia, tomadas como referência. O objetivo foi obter um material capaz de reduzir a carga térmica e, por conseguinte, o consumo da energia elétrica utilizada no sistema de ar condicionado para o conforto térmico das pessoas e a proteção dos equipamentos de uma subestação elétrica da CHESF localizada em Milagres, na região semi-arida do nordeste brasileiro. As argamassas foram desenvolvidas no Laboratório de Ensaio de Materiais e Estruturas LABEME/UFPB, onde foram submetidas a testes da avaliação de suas propriedades fisicas e mecânicas. O resultado mostrou que as argamassas desenvolvidas têm propriedades físicas e mecânicas que satisfazem às normas brasileiras, sendo adequedas ao uso de revestimento de paredes internos e externos. Além disso, sua aplicação implica a redução de material não degradável lançado na natureza, como o residuo de EVA. A condutividade térmica de cada argamassa foi obtida no Laboratório de Meios Porosos e Propriedades Termofisicas LMPT-UFSC, através do método fluxometrico. As argamassas de gesso, gesso/EVA e gesso/Vermiculita apresentaram as condutividades térmicas de 0,43 W/mK, 0,41 W/mK e 0,22 W/mK, respectivamente, comportando-se portando, como isolamentes térmicos. Os resultados mostraram que utilizando o revestimento da argamassa de gesso e de gesso/EVA tem-se uma redução de 18% de carga térmica do ambiente em relação à parede de referencia. E utilizando o revestimento da argamassa de gesso/vermiculita essa redução chega a 36% .

In recent years, the use of first-principles based atomistic modeling technique has become extremely popular to gain better insights on the various locally modulated electronic properties of nano materials and structures. Atomistic modeling offers the benefit of predicting crystal structures, visualizing orbital distribution and electron density, as well as understanding material properties which are hard to access experimentally. The single layer MoS2 has emerged as a suitable choice for the next generation nano devices, owing to its distinctive electrical, optical and mechanical properties like, better electrostatics, increased photo luminescence, higher mechanical flexibility, etc. The realization of decananometer scale digital switches with the single layer MoS2 as the channel may provide many significant advantages such as, high On/Off current ratio, excellent electrostatic control of the gate, low leakage, etc. However, there are quite a few critical issues such as, forming low resistance source/drain contacts, achieving higher effective mobility, ensuring large scale controlled growth, etc. which need to be addressed for successful implementation of the atomically thin transistors in integrated circuits. Recent experimental demonstration showing the coexistence of metallic and semiconducting phases in the same monolayer MoS2, has attracted much attention for its use in ultra-low contact resistance-MoS2 transistors. Howbeit, the electronic structures of the metallic-to-semiconducting phase boundaries, which appear to dictate the carrier injection in such transistors, are not yet well understood. In this work, we first develop the geometrically optimized atomistic models of the 2H-1T′ hetero-phase structures with two distinct phase boundaries, β and γ. We then apply density functional theory to calculate the electronic structures for those optimized geometries. Furthermore, we employ non equilibrium Green’s function formalism to evaluate the transmission spectra and the local density of states in order to assess the Schottky barrier nature of the phase boundaries. Nonetheless, the symmetry of the source-channel and drain-channel junction, is a unique property of a metal-oxide semiconductor field effect transistor (MOSFET), which needs to be preserved while realizing sub-10 nm channel length devices using advanced technology. Employing experimental-findings-driven atomistic modeling technique, we demonstrate that such symmetry might not be preserved in an atomically thin phase-engineered MoS2- based MOSFET. It originates from the two distinct atomic patterns at phase boundaries (β and β*) when the semiconducting phase (channel) is sandwiched between the two metallic phases (source and drain). Next, using first principles based quantum transport calculations we demonstrate that due to the clusterization of “Mo” atoms in 1T′ MoS2, the transmission along the zigzag direction is significantly higher than that in the armchair direction. Moreover, to achieve excellent impedance matching with various metal contacts (such as, “Au”, “Pd”, etc.), we further develop the atomistic models of metal-1T′ MoS2 edge contact geometries and compute their resistance values. Other than the charge carrier transport, analysing the heat transport across the channel is also crucial in designing the ultra-thin next generation transistors. Hence, in this thesis work, we have investigated the electro-thermal transport properties of single layer MoS2, in quasi ballistic regime. Besides the perfect monolayer in its pristine form, we have also considered various line defects which have been experimentally observed in mechanically exfoliated MoS2 samples. Furthermore, a comprehensive study on the phonon thermal conductivity of a suspended monolayer MoS2, has been incorporated in this thesis. The studies presented in this thesis could be useful for understanding the carrier transport in atomically thin devices and designing the ultra-thin next generation transistors.

Este trabalho estuda a transferência de calor por condução considerando a condutividade térmica como uma função constante por partes da temperatura. Esta relação, embora fisicamente mais realista que supor a condutividade térmica constante, permite obter uma forma explícita bem simples para a inversa da Transformada de Kirchhoff (empregada para tratar a não linearidade do problema). Como exemplo, apresenta-se uma solução exata para um problema com simetria esférica. Em seguida, propôe-se uma formulação variacional (com unicidade demonstrada) que introduz um funcional cuja minimização é equivalente à solução do problema na forma forte. Finalmente compara-se uma solução exata obtida pela inversa da Transformada de Kirchhoff com a solução obtida via formulação variacional. / This work studies conduction heat transfer considering thermal conductivity as a piecewise constant function of temperature. This relationship, although physically more realistic than assuming constant thermal conductivity, provides a simple explicit form for the inverse of Kirchhoff transformation (employed to deal with the problem non-linearity). An exact solution for a problem with spherical symmetry is presented, as an example. In the sequence, a variational formulation (with demonstrated uniqueness) is proposed. This formulation introduces a functional whose minimization is equivalent to the solution of the problem in the strong form. Finally an exact solution obtained using the inverse of Kirchhoff transformation is compared with the solution obtained via variational formulation.

La compréhension et le contrôle de la conductivité thermique des couches minces polycristallines est fondamentale pour améliorer la performance et la fiabilité des dispositifs micro- et optoélectroniques. Toutefois, une description et un contrôle précis de la performance thermique de ces matériaux bidimensionnels restent une tâche difficile en raison de leur anisotropie et structure hétérogène. En effet, les couches minces obtenues par diverses techniques et avec une large gamme de paramètres de dépôt, sont composées de petites cristallites à l'interface avec le substrat, qui coalescent et évoluent vers une structure colonnaire à proximité de la surface extérieure du film. Ces grains,ainsi que d'autres défauts cristallographiques, tels que les impuretés d'oxygène,augmentent les processus de dispersion diffuse des porteurs d'énergie dans les matériaux, ce qui en conséquence, réduit considérablement leur conductivité thermique. La caractérisation thermique expérimentale, la description théorique et la modulation contrôlée des propriétés thermiques de ces matériauxs ont, par conséquent, indispensables.Cette thèse est consacrée à l'étude de la conductivité thermique des couches polycristallines présentant une non-homogénéité structurelle et elle a pour but d'explorer la possibilité de moduler le transfert de chaleur à travers ces structures bidimensionnelles. Le nitrure d'aluminium a été sélectionné pour cette étude du fait de ses propriétés thermiques et piézoélectriques, particulièrement intéressantes pour des nouvelles applications technologiques. Réalisées par pulvérisation cathodique magnétron, des monocouches et multicouches d'AlN hautement texturées sur des substrats de silicium monocristallin ont été obtenues.Leur microstructure et distribution d'orientations cristallographiques le long de la normale à la surface, ont été caractérisées expérimentalement pour déterminer,avec précision, l'évolution de la structure et de la taille des grains.L'impact de l'oxydation locale et l'évolution de la morphologie de grains sur la conductivité thermique transversale a été étudiée par la méthode 3W différentielle.La dispersion diffuse des phonons due aux défauts liés à la présence d'atomes d'oxygène, localisés à l'interface entre deux couches d'AlN, a été étudiée par des mesures thermiques sur la configuration multicouche.Les caractéristiques structurelles des couches polycristallines ont été corrélées avec les propriétés thermiques à partir d'un modèle théorique, qui tient compte de la répartition et de la géométrie des grains, et considère les films comme un ensemble en série de trois zones, composées de grains parallélépipédiques. Les résultats de conductivité thermique obtenus par la mesure des monocouches et multicouches polycristallines d'AlN sont bien prédits par le modèle développé,avec une différence inférieure à 10%. Une description physique détaillée des phénomènes de dispersion diffuse à l'interface avec le substrat, aux joints de grains, et aux défauts liés à l'oxygène, en fonction de l'hétérogénéité structurelle caractéristique, a été réalisée en comparant les résultats expérimentaux aux prédictions théoriques. Enfin, pour explorer la modulation dynamique du transfert de chaleur, l'influence de la déformation du réseau cristallin, causée par des contraintes mécaniques, sur la conductivité thermique des monocouches et multicouches d'AlN, a été étudiée en utilisant une nouvelle approche expérimentale qui couple un système de flexion 4-points avec la méthode 3W. / The understanding and control of the thermal conductivity of nano and microscale polycrystalline thin films is of fundamental importance for enhancing the performance and reliability of micro- and optoelectronic devices. However, the accurate description and control of the thermal performance of these bidimensional materials remain a difficult task due to their anisotropic and heterogeneous structure. Indeed, thin films obtained with a large number of deposition techniques and parameters, are composed of small crystallites at the interface with the substrate, which coalesce and evolve towards a columnar structure near the outer surface. These grains along with various crystallographic defects, such as oxygen impurities, increase the scattering processes of the energy carriers inside the materials, which in turn, reduce significantly their thermal conductivity. Experimental thermal characterization, accurate theoretical description and controlled modulation of the thermal properties of these materials are therefore desirable.This work is devoted to the investigation of the thermal conductivity of nanoscale polycrystalline films and explores the possibility to modulate heat transfer across these low dimensional structures. Because of its great interest in new technological applications, and its outstanding thermal and piezoelectric properties,aluminum nitride (AlN) served as a test material in this study. Highlytextured AlN mono- and multilayers were obtained by reactive radio-frequency magnetron sputtering on single-crystal silicon substrates. The microstructure and distribution of crystallographic orientations along the cross plane were characterized by transmission electron microscopy to accurately determine the grain structure and size evolution. The impact of local oxidation and structural inhomogeneity along the cross plane on the thermal conductivity was investigatedby thickness-dependent measurements performed by the differential 3Wtechnique. The diffusive scattering caused by oxygen-related defects, localized at the interface between two AlN layers, was studied by thermal measurements on the multilayered configuration. Structural features of the polycrystalline films were correlated with their thermal properties using a theoretical model,which takes into account the distribution of the grain geometry and considers the films as a serial assembly of three layers, composed of parallele piped grains.The experimental values of the thermal conductivity of the mono- and multilayerAlN polycrystalline films are well predicted by the developed model, witha deviation of less than 10%. Physical description of scattering phenomena at the interface, grain boundaries, and oxygen related defects, as a function of the characteristic structural heterogeneity, was achieved by comparing the experimental results to the theoretical predictions. It was found that grain mean sizes that evolve along the cross-plane direction, and structural features at the interface and transition domains, are key elements to understand and tailor thermal properties of nanocrystalline films with inhomogeneous structures. The results demonstrate that the structural inhomogeneity and oxygen-related defects in polycrystalline AlN films can be efficiently used to statically tune their cross-plane thermal conductivity. Finally, dynamic modulation of heat transfer bymeans of externally induced elastic strain on mono- and multilayer AlN films was investigated using a novel experimental approach consisting of a 4-pointsbending system coupled to the 3W method.

La thèse est axée sur l'examen de l'effet de la contrainte sur la conductivité thermique des matériaux piézoélectriques. Les matériaux piézoélectriques sont des cristaux qui présentent une déformation mécanique lors de l'application d'un champ électrique. Des exemples de tels systèmes sont ZnO, AlN, et SiO2. En utilisant des simulations de dynamique moléculaire, nous avons calculé la conductivité thermique de cristaux de ZnO et AlN sous contrainte. Nous avons aussi calculé la résistance thermique des interfaces SiO/C et ZnO/C soumis à un champ électrique.Nous commençons par le calcul des propriétés piézoélectriques et élastiques de ZnO. Celles-ci serviront à valider les potentiels interatomiques utilisés, et à montrer l'ampleur de la contrainte qu’il est possible d'appliquer. En utilisant la dynamique moléculaire d'équilibre, nous avons estimé le coefficient élastique c33 de ZnO, qui se trouve être en accord avec les valeurs expérimentales. Il a aussi été déterminé que la limite élastique d'un cristal de ZnO est de 6 GPa, ce qui correspond à une déformation de 6%. Nous avons ensuite établi les coefficients piézoélectriques de ZnO en utilisant la dynamique moléculaire de non-équilibre, et il a été constaté que les coefficients piézoélectriques dij sont en accord avec les valeurs de la littérature.Deuxièmement, nous avons examiné l'effet de la pression sur la conductivité thermique intrinsèque de ZnO et d’AlN. La dynamique moléculaire de non-équilibre inverse a été mise en œuvre pour calculer la conductivité parce que les coûts de calcul sont nettement inférieurs à ceux de la méthode d'équilibre, d’autant plus pour ZnO dont le potentiel inter-atomique contient les interactions Coulombiennes. L'effet de taille sur la conductivité thermique de ZnO et AlN a ensuite été étudié. Nous avons montré que la formule de Schelling peut en effet être mise en œuvre pour les deux cristaux pour différentes valeurs de la contrainte. La conductivité thermique pour un cristal de ZnO de taille infinie est extraite de la formule de Schelling, et elle se révèle être de 410 W/mK. La conductivité thermique de cristaux de ZnO sous contrainte a ensuite été analysée. Nous avons montré que, après correction de l'effet de taille, la conductivité thermique suit une dépendance en loi de puissance à la contrainte uniaxiale. De plus, la conductivité thermique de ZnO est affectée par un champ statique externe en raison de la contrainte induite. La conductivité thermique d'AlN est estimée à 3000 W/mK, l'effet de la contrainte ne modifie pas cette valeur du fait du potentiel inter-atomique utlisé. Par conséquent, AlN n’est pas un matériau pertinent pour faire office de switch thermique.Troisièmement, nous avons exploré l'effet d’un déplacement piézoélectrique sur la conductance thermique d’interface de Si2O/graphène et ZnO/graphène. Utilisant la dynamique moléculaire d’équilibre, la conductivité thermique d'un super-réseau dont la période est composée de silice et de graphène polyfeuillet. Le super-réseau a été évalué pour différentes valeurs du champ électrique externe. Nous avons constaté que l'application d'un champ électrique de 20 MV/m positif parallèle à la direction hors-plan du super-réseau conduit à la réduction de la conductivité thermique d'un facteur deux. D'autre part, aucun changement dans la conductance thermique n’est noté pour le super-réseau ZnO/graphène. Cette différence est due aux différences de déformations induites au niveau des interfaces dans le super-réseau. L'effet est recréé dans un super-réseau Si/Ge en appliquant une déformation pour former les interfaces. Cette approche crée une déformation non uniforme qui est susceptible de diffuser les phonons. / The thesis is focused on investigating the effect of strain on the thermal conductivity of piezoelectric materials. Piezoelectric materials are crystals which display a mechanical deformation upon application of an electric field. Examples of such material are ZnO, AlN, and SiO2. Using Molecular Dynamics simulations, we calculate the thermal conductivity of unstrained and strained ZnO and AlN crystals. We also calculate the thermal resistance of SiO/graphene interfaces under strain.We calculate the piezoelectric and elastic properties of ZnO. These will serve as confirmation of the correctness of the inter-atomic potential used, and will serve to show the magnitude of strain that is possible to apply. Using non-equilibrium molecular dynamics, we determine the elastic coefficient of ZnO c33, and we see that it agrees with experimental values. We also determine that the elastic limit of a perfect ZnO crystal is 6 GPa which corresponds to a 6% strain. We also determine the piezoelectric coefficient of ZnO using NEMD, and we find that the piezoelectric coefficient d33 also agrees with literature values.Second, we look at the effect of strain on the intrinsic thermal conductivity of ZnO and AlN. We use reverse non-equilibrium molecular dynamics to calculate the conductivity because the computational costs are significantly lower than those for the equilibrium method; especially for ZnO whose inter-atomic potential contains Coulomb interaction. We also study the size-effect on the thermal conductivity of ZnO and AlN. We show that the Schelling formula can indeed be implemented to both crystals for different values of strain. The infinite length thermal conductivity for ZnO is extracted from the formula, and it is found to be 410 W/mK. We then calculate the thermal conductivity of strained ZnO crystals. We show that after correcting for the size effect the thermal conductivity follows power-law dependence to uniaxial strain. Also, we demonstrate that the thermal conductivity of ZnO can be affected by a static external field due to the induced strain. The infinite length thermal conductivity of AlN is found to be 3000 W/mK. We show that for the case of AlN the effect of strain does not affect the thermal conductivity due to the different inter-atomic bonding. Hence, AlN might not be a useful material for piezothermal application.Third, we explore the effect of piezoelectric strain on the thermal conductance of SiO2/graphene and ZnO/graphene superlattices. Using EMD we calculate the thermal conductivity of a superlattice composed of silica and graphene monolayers. The thermal conductance of the superlattice was evaluated under different values of external electric field. We find that applying a positive electric field parallel to the Z-direction leads to reduction of the thermal conductance by a factor of 2 for an electric field of 20 MV/m. On the other hand, no change in the thermal conductance is noted for ZnO/graphene superlattice. The effect is due to the non-uniform strain induced at the superlattice junctions. The effect is recreated in Si/Ge superlattice by mechanically applying a non-uniform strain at the interface. This approach might be responsible for the scattering of phonons.

L'équation de la chaleur est un phénomène macroscopique, émergeant après une limite d’échelle diffusive (en espace et en temps) d’un système d'oscillateurs couplés. Lorsque les interactions entre oscillateurs sont linéaires, l'énergie évolue de manière balistique, et la conductivité thermique est infinie. Certaines non-linéarités doivent donc apparaître au niveau microscopique, si l’on espère observer une diffusion normale. Pour apporter de l'ergodicité, on ajoute à la dynamique déterministe une perturbation stochastique qui conserve l'énergie. En premier lieu nous étudions la dynamique Hamiltonienne d'un système d'oscillateurs linéaires, perturbé par un bruit stochastique dégénéré conservatif. Ce dernier transforme à des temps aléatoires les vitesses en leurs opposées. On montre que l'évolution macroscopique du système est caractérisée par un système parabolique non-linéaire couplé pour les deux lois de conservation du modèle. Ensuite, nous supposons que les oscillateurs évoluent en environnement aléatoire. La perturbation stochastique est très dégénérée, et on prouve que le champ de fluctuations de l'énergie à l'équilibre converge vers un processus d'Ornstein-Uhlenbeck généralisé dirigé par l’équation de la chaleur.Il est désormais connu que les systèmes unidimensionnels présentent une diffusion anormale lorsque le moment total est conservé en plus de l'énergie. Dans une troisième partie, on considère deux perturbations, l'une préservant le moment, l'autre détruisant cette conservation. En faisant décroître l'intensité de la seconde perturbation, on observe une transition de phase entre un régime de diffusion normale et un régime de superdiffusion. / The heat equation is known to be a macroscopic phenomenon, emerging after a diffusive rescaling of space and time. In linear systems of interacting oscillators, the energy ballistically disperses and the thermal conductivity is infinite. Since the Fourier law is not valid for linear interactions, non-linearities in the microscopic dynamics are needed. In order to bring ergodicity to the system, we superpose a stochastic energy conserving perturbation to the underlying deterministic dynamics.In the first part we study the Hamiltonian dynamics of linear coupled oscillators, which are perturbed by a degenerate conservative stochastic noise. The latter flips the sign of the velocities at random times. The evolution yields two conservation laws (the energy and the length of the chain), and the macroscopic behavior is given by a non-linear parabolic system.Then, we suppose the harmonic oscillators to evolve in a random environment, in addition to be stochastically perturbed. The noise is very degenerate, and we prove a macroscopic behavior that holds at equilibrium: precisely, energy fluctuations at equilibrium evolve according to an infinite dimensional Ornstein-Uhlenbeck process driven by the linearized heat equation.Finally, anomalous behaviors have been observed for one-dimensional systems which preserve momentum in addition to the energy. In the third part, we consider two different perturbations, the first one preserving the momentum, and the second one destroying that new conservation law. When the intensity of the second noise is decreasing, we observe (in a suitable time scale) a phase transition between a regime of normal diffusion and a regime of super-diffusion.

Orientadores: Elizabete Jordão, Vanderley de Vasconcelos / Tese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica / Made available in DSpace on 2018-08-08T15:54:28Z (GMT). No. of bitstreams: 1 Dias_MarcioSoares_D.pdf: 4467183 bytes, checksum: 0454257feb5bb8587142baa338c5666a (MD5) Previous issue date: 2007 / Resumo: A dependência com a temperatura das propriedades térmicas dos materiais faz com que a análise do transiente térmico em varetas combustíveis de reatores nucleares seja não-linear. Tradicionalmente, métodos de diferenças finitas ou de elementos finitos são utilizados para resolver este problema. A remoção efetiva do calor gerado nas varetas combustíveis constitui uma das considerações primárias no projeto de reatores nucleares. Os fabricantes de combustíveis nucleares e as geradoras de energia elétrica de fonte nuclear devem demonstrar a segurança do reator através da análise dos resultados de situações transientes diversas. Estes transientes podem ocorrer tanto em operação normal, quanto em situações de acidentes e devem ser analisados para assegurar que a vareta combustível manterá sua integridade para todas estas condições. A equação de transferência de calor para o combustível é não-linear. Esta equação não-linear de diferenciais parciais pode ser convertida em uma forma linear por meio da transformação baseada nas propriedades térmicas. Este trabalho apresenta a análise teórica aplicada no desenvolvimento de um modelo analítico, aqui chamado de variacionais relativos e direcionado para a modelagem de propriedades térmicas de materiais cerâmicos de aplicação nuclear, em particular o dióxido de urânio, UO2, e o óxido de alumínio, Al2O3. As propriedades térmicas modeladas são aquelas envolvidas no processo de condução de calor em materiais cristalinos: expansão térmica, calor específico, condutividade térmica e as suas formas integrais. No processo de avaliação de dados foram utilizados cerca de 5500 medidas de propriedades físicas e térmicas disponíveis na literatura aberta. Com base neste desenvolvimento é estabelecida a relação linear entre a variação de entalpia e a integral de condutividade térmica do UO2. Esta relação permite resolver, analiticamente, as distribuições espacial e temporal de temperaturas no combustível nuclear para as condições de estado estacionário e de transiente. A solução encontrada aplica-se igualmente outros sistemas onde o balanço de energia seja determinado pelo equilíbrio entre calor armazenado e calor transportado. A modelagem analítica desenvolvida amplia as possibilidades de avaliação crítica da consistência de propriedades térmicas e físicas dos materiais / Abstract: The temperature dependence of the material thermal properties makes the transient thermal analysis of reactor fuel pins to be non-linear. Traditionally, finite difference or finite element methods have been used to solve this problem. Effective heat removal from the fuel pins of a nuclear reactor poses one of the primary considerations in reactor design. Nuclear fuel vendors and nuclear electricity utilities must demonstrate the safety of the reactor by thorough examination of the outcome of various transient situations. These transient effects may occur in normal operation as well as in accident situations and must be analysed to insure the fuel pin maintains its integrity. The governing heat transfer equation for the fuel is non-linear. This non-linear, partial differential equation can be recast into a linear form by introducing a transformation based on material property. This work presents the theoretical analyses to develop a analytical model, here named model of relative variationals, for modelling of thermal properties of nuclear ceramic materials, in matter uranium dioxide, UO2, and aluminium oxide, Al2O3. The modeled thermal properties are those involved in the process of heat transport in crystalline materials: thermal expansion, specific heat, thermal conductivity and their integral forms. In the data evaluation process were used about 5500 measures of physical and thermal properties available in the open literature. Based on this development, the linear relationship has been established between the UO2 enthalpy and thermal conductivity integral. This relationship enables the heat conduction equation to be solved analytically for steady state and transient conditions. The solution is also applied in other systems where the balance of energy is determined by the equilibrium between stored heat and transported heat. The developed analytical modelling enlarges the possibilities for critical evaluation of the thermal and physical properties of the materials / Doutorado / Sistemas de Processos Quimicos e Informatica / Doutor em Engenharia Química

Made available in DSpace on 2015-04-22T21:58:27Z (GMT). No. of bitstreams: 1 Elizabeth Tavares Pimentel.pdf: 1766165 bytes, checksum: 014e86903e1eaf04dbad226c2450a908 (MD5) Previous issue date: 2009-04-06 / From October 2007 to September 2008 a geothermal monitoring experiment was conducted at depths of 0.02 m, 0.5 m and 1.0 m to quantify the variations of temperature, thermal conductivity and the shallow geothermal heat flow at places with and without vegetation cover in the Humaitá city, Amazonas. The influence of the vegetation cover on the shallow geothermal system was observed in the sites studied. There were variations of monthly average values of temperature between the places with and without vegetation cover. During the "dry" period, this variation was up to 6.01ºC at the depth of 0.02 m, and 2.84ºC at the depth of 1.0 m. During the "rainy" period, however, the variation was up to 2.94ºC, at the depth of 0.02 m, and 2.51ºC at the depth of 1.0 m. The difference of the daily extreme values of temperature between sites with and without vegetation cover were 3.97ºC during the "rainy" period and 9.63ºC during the "dry" period, at the depth of 0.02 m. It was noticed that at 06:00 PM the magnitude of the temperature remained high compared to other times on the day studied. The values of the thermal conductivity were 0.54 W/mºC during the "dry" period, and 1.23 W/mºC during the "rainy" period. The values of the shallow geothermal flows at depths of 0.5 m and 1.0 m, were 2.51 W/m² and 0.64 W/m², respectively. These values are 10³ larger than the terrestrial heat flow in the region. The thermal variations at0.5 m to 1.0 m depth are influenced by external sources that reach the surface and cannot be neglected. The thermal variations recorded in this work are important and fundamental to better understanding the shallow geothermal structure in the southern, part of Amazonas state, and they also contribute as input to models that allow the mitigation or elimination of the effects caused by anthropogenic actions / No período de outubro de 2007 a setembro de 2008 foi realizado monitoramento geotermal, às profundidades de 0,02 m, 0,5 m e 1,0 m, em locais com e sem cobertura vegetal, na cidade de Humaitá (AM), a fim de quantificar as variações de temperatura, condutividade térmica e fluxo geotermal raso local. Constatou-se a influência da cobertura vegetal sobre o regime geotermal raso na região estudada. Houve variação dos valores médios mensais da temperatura nos locais cc e sc. No período "seco", esta variação foi de até 6,01ºC à profundidade de 0,02 m, e de 2,84ºC à profundidade de 1,0 m; já no período "chuvoso", a variação foi de até 2,94ºC a 0,02 m de profundidade e de 2,51ºC à profundidade de 1,0 m. Na profundidade de 0,02 m, a diferença entre os valores diários máximos, nos locais cc e sc, foi de 3,97ºC no período "chuvoso" e de 9,63ºC no período "seco". Às 18 h, as magnitudes da temperatura permaneceram elevadas em relação aos outros horários estudados. Os valores de condutividade térmica foram de 0,54 W/mºC no período "seco" e de 1,23 W/mºC no período "chuvoso". Os valores do fluxo geotermal raso, às profundidades de 0,5 m e 1,0 m, variaram até 2,51 W/m² e 0,64 W/m², respectivamente. Tais valores são da ordem de 10³ acima do valor do fluxo térmico terrestre profundo na região. As variações termais a 0,5 m e a 1,0 m de profundidade são influenciadas por fontes externas que atingem a superfície e não podem ser negligenciadas. As variações térmicas registradas neste trabalho são importantes e fundamentais para o melhor conhecimento da estrutura geotermal rasa na cidade de Humaitá (AM), como também, contribuem para a elaboração de modelos que possibilitem mitigar ou eliminar os efeitos causados por ações antrópicas