Le but de ce travail de thèse est de réaliser des vannes de spin « naturelles » constituées d’un matériau unique. Le matériau en question doit contenir une alternance de feuillets magnétiques et non magnétiques et présenter différents états magnétiques. Ce système modèle ne présenterait alors ni d’inter diffusion ni de rugosité aux interfaces magnétiques/non-magnétiques et pourrait constituer un système modèle pour les études des phénomènes de transport dépendant de spin. Le CoV2O6 est un oxyde polymorphe de basse dimensionnalité. Les deux phases (α et γ) présentent chacune plusieurs plateaux d’aimantation induits par un champ magnétique. Le premier objectif est de comprendre la structure cristalline et magnétique de ce composé, ce qui a été réalisé par des mesures d’aimantation, de diffraction des rayons X et de neutrons sur des poudres et monocristaux. Les résultats de la phase α sont appuyés par des calculs ab initio. Le second objectif est de déposer ce matériau en couche mince afin d’analyser ses propriétés de transport. Des films épitaxiés de γ CoV2O6 ont été obtenus sur TiO2(100) et TiO2/Pt(111) par ablation laser. Le dépôt sur l’électrode de Pt montre la présence de six variants entrainant l’observation de plateaux d’aimantation supplémentaires. / The purpose of this work is to synthesize “natural” spin valves within one unique material. The material needs a crystalline structure formed by stacking magnetic and non-magnetic sheets as well as different magnetic states. Such model system could be used for the study of spin dependent transport properties as no-roughness or diffusion at the magnetic/non-magnetic interfaces is allowed. The polymorph low-dimensional oxide CoV2O6 is such a material. Both phases (α and γ) exhibit field induced magnetization plateaus. This study’s first aim is to understand crystalline and magnetic structures. Investigations were performed on powders and single crystals using magnetization measurements as well as X-ray and neutron diffraction measurements. The magnetic properties of α CoV2O6 were supported by ab initio calculations. The second aim is to grow CoV2O6 thin films in order to analyze further the transport properties. Epitaxial γ CoV2O6 thin films were obtained by pulsed laser ablation on both TiO2(100) and TiO2/Pt(111) substrates. Films grown on Pt electrode exhibit six variants which allows observing additional magnetization plateaus.

Cette tbese comprend une étude sur les composés AB2O6 qui ont attiré un large intérêt ces dernieres années grâce à leurs propriétés de magnétisme de basse dimensionalité. Pour mieux étudier les propriétes magnétiques et les parametres qui les influencent oous oous sommes appuyé sur une bonne connaissance de la stmcture cristalline. Tous les écbantillons ont été étudié par diffraction de rayons X (pression ambiante ou sous hautes pressions) et neutroDique (basse et/ou baute température). Nous avons également effectué d'autres caractérisations, telles que mesures de susceptibilité, de cbaleur spécifique et spectroscopie Mossbauer. Nous avons produit la série MnNb2_6 V 80 6 afio de faire varier les distances intercbaines magnétiques et donc la nature des interactions d'échanges. Ces composés sont intéressants pour préseoter une faible anisotropie et un couplage des moments magnétiques dans les chaines en zig-zag le long de l'axe c, ce qui leur confere un caractere unidimensionnel et un couplage antiferromagnétique entre les chames. Nous avons fait une comparaison avec le modele théorique de la chaine d'Heisenberg classique et obtenu des constantes d'échange intra et intercbatnes, J et J', et sa dépendance par rapport à la teneur 8. Ensuite, nous avons fait une étude des séries MnxAt-xNb206 avec A = Fe, Co et Ni. Notre but a été de vérifier comment la nature et la différence de rayons atomiques peuvent influer sur le comportement structural et magnétique de ces composés. Pour ceux qui n'ont pas présenté de mise en ordre magnétique à 1,5 K nous avons fait une étude des corrélations à courtes distances en utilisant le modele de Bertaut La mise en reuvre de synthese HP et HT nous a permis de stabiliser une phase Mn V 20 6 en symétrie orthorhombique et de mettre en jour ses propriétés physiques. Nous avons ensuite comparé avec le MnV 20 6 monoclinique et également avec le MnNb20 6 orthorhombique. Les comportements magnétiques des composés isostructuraux sont tres similaires mais dans le cas de MnNb20 6, les moments magnétiques forment des chaí'nes du type + - + - et dans la pbase Mo V 20 6 nous observons des cbalnes du type + + - -, stmct.ure inédite dans ces composés. / Esta tese compreende um estudo sobre os compostos AB2O6 que chamaram a atenção nos últimos anos graças às suas propriedades de magnetismo de baixa dimensionalidacle. Para melhor entender as propriedades magnéticas e os parâmetros que as influenciam, nos apoiamos no conhecimento da estrutura cristalina. Todas as amostras foram estudadas por difração de raios X (pressão ambiente e sob altas pressões) e de nêutrons (em baixa e em alta temperatura). Também fizemos outras caractetizações como medidas ele susceptibilidade magnética, calorespecífico e espectroscopia Mossbauer. A sé ti e MnNb2_6 V 60 6 foi produzida a fim de variar as distâncias entre as cadeias magnéticas e, com isso, a natureza das interações de troca. Estes compostos são interessantes por apresentarem baixa anisotropia, um acoplamento dos momentos magnéticos nas cadeias em zig-zag ao longo elo eixo c, conferindo-lhe o caráter unidimensional, e ainda um acoplamento antiferromagnético mais fraco entre as cadeias. É feita uma comparação com o modelo teórico de cadeia de Heisenberg clássica e são obtidas as constantes ele troca intra e intercadeias, J e J', e sua dependência em relação à ó. Em seguida, foi feito um estudo das séries MnxAt-xNb20 6 com A = Fe, Co e Ni, com o objetivo de verificar como a natureza e a diferença dos raios atômicos podem influenciar o comportamento estrutural e magnético destes compostos. Para aqueles que não apresentaram ordem magnética à l ,5 K, foi feito um estudo das conelações ele curta distância utilizando o modelo de Bertaut. Graças a síntese AP e AT conseguimos estabilizar o MnV 20 6 em simetria ortorrômbica e determinar suas propriedades físicas. Fizemos então uma comparação com o polimorfo monoclínico Mn V 206 e também com o composto ortonômbico MnNb20 6 . Os comportamentos magnéticos macroscópicos dos compostos isoestruturais são muito similares, porém no caso ela fase MnNb20 6, os momentos magnéticos formam cadeias elo tipo +- + - e na fase Mn V 20 6, as cadeias são do tipo + + - -, estrutura inédita, até então não observada nestes compostos. / This thesis comprises a study of tbe compounds of AB20 6 type that have attracted wide interest in recent years due to tbeir low-dimensional magnetism properties. To better understand tbeir magnetic properties and tbe parameters lhat influence it, we have relied on a good knowledge of lhe crystal stmcture. Ali samples were studied by X-ray diffraction (ambient pressure or under hlgh pressure) and neutron diffraction (low and/or high temperature). We also performed other cbaracterizations, such as magnetic susceptibility, specific heat and Mbssbauer spectroscopy measurements. We have produced tbe MnNb2_6 V 60 6 serie in order to vary the distances between magnetic interchains and thus the nature of lhe excbange interactions. Tbese compounds are interesting due to tbe presence of Jow anisotropy and a coupling of magnetic moments in zigzag cbains along the c-axis, whlch gives lhem a one-dimensional character, and ao antiferromagnetic coupling between cbains. We made a comparison wilh the theoretical modei of the classical Heisenberg chain and obtained the exchange constants intra- and inter-cbain, J and J', and its dependency on the content b. Then we made a study o f MnxA1_.,Nb20 6 series with A = Fe, Co and Ni. Our aim was to check how the nature and tbe difference in atomic radii can influence the stmctural and magnetic properties of tbese compounds. For those whlcb sbowed no magnetic ordering at 1.5 K we made a study of correlations at short distances using Bertaut's model. Thanks to tbe use of HP and HT synthesis we managed to stabilize MnV20 6 in orthorbombic symetry and determine its physical properties. We then performed a comparison witb the monoclinic MnV20G and with tbe 011horbombic MnNb206 compound as well. Macroscopic magnetic behaviour o f isostructural compounds are ve1y similar but in the case of MnNb20 6, the magnetic moments form + - + - type chains while the Mn V 20 6 presents cbains of + + - - type, a structure never observed before in tbis family o f compounds.

Il est couramment admis que la déformation plastique des phases MAX est dueau glissement de dislocations dans les plans de base s'organisant en empilements et murs. Cesderniers peuvent former des zones de désorientation locale appelées kink bands. Cependant, lesmécanismes élémentaires et le rôle exact des défauts microstructuraux sont encore mal connus. Cemanuscrit présente une étude expérimentale multi-échelle des mécanismes de déformation de laphase MAX Ti2AlN. A l'échelle macroscopique, deux types d'expériences ont été menés. Des essaisde compression in-situ à température et pression ambiantes couplés à la diffraction neutroniqueont permis de mieux comprendre le comportement des différentes familles de grains dans le Ti2AlNpolycristallin. Des essais de compression sous pression de confinement ont également été réalisés dela température ambiante jusqu'à 900 °C. À l'échelle mésoscopique, les microstructures des surfacesdéformées ont été observées par MEB et AFM. Ces observations complétées par des essais denanoindentation ont montré que la forme des grains et leur orientation par rapport à la directionde sollicitation gouvernent l'apparition de déformations intra- et inter-granulaires ainsi que lalocalisation de la plasticité. Finalement à l'échelle microscopique, une étude détaillée par METdes échantillons déformés sous pression de confinement a révélé la présence de configurations dedislocations inédites dans les phases MAX, telles que des réactions entre dislocations, des dipôleset des dislocations hors plan de base. À la vue de ces résultats nouveaux, les propriétés mécaniquesdes phases MAX sont rediscutées. / It is commonly believed that plastic deformation mechanisms of MAX phases consistin basal dislocation glide, thus forming pile-ups and walls. The latter can form local disorientationareas, known as kink bands. Nevertheless, the elementary mechanisms and the exact role ofmicrostructural defects are not fully understood yet. This thesis report presents a multi-scale experimentalstudy of deformation mechanisms of the Ti2AlN MAX phase. At the macroscopic scale,two kinds of experiments were performed. In-situ compression tests at room temperature coupledwith neutron diffraction brought new insight into the deformation behavior of the different grainfamilies in the polycrystalline Ti2AlN. Compression tests from the room temperature to 900 °Cunder confining pressure were also performed. At the mesoscopic scale, deformed surface microstructureswere observed by SEM and AFM. These observations associated with nanoindentationtests showed that grain shape and orientation relative to the stress direction control formationof intra- and inter- granular strains and plasticity localization. Finally, at the microscopic scale,a detailed dislocation study of samples deformed under confining pressure revealed the presenceof dislocation configurations never observed before in MAX phases, such as dislocation reactions,dislocation dipoles and out-of-basal plane dislocations. In the light of these new results, mechanicalproperties of MAX phases are discussed.

This work has been devoted to the study of phase transformations involving chemical ordering and magnetic properties evolution in bulk Fe-Pt alloys composed of nanometer-sized grains. A comprehensive study of phase transformations and ordering in Fe-Pt alloys is performed by a combination of in-situ neutron powder diffraction and thermal analysis. The dependence of ordering processes on the alloy composition and initial microstructure (homogeneous A1 phase or multilayer-type) is established. Through the use of mechanical alloying and subsequent heat treatment it has been possible to achieve the formation of chemically highly ordered L10 FePt and, in the case of the Fe-rich and Pt-rich compositions, L12 Fe3Pt and FePt3 phases, respectively. Whereas in Pt-rich alloys the decoupling effect of the FePt3 phase leads to coercivity improvement, in Fe-rich nanocomposites a peculiar nanometer scale multilayer structure gives rise to remanence enhancement due to large effects of exchange interactions between the crystallites of the phases. The structure, magnetic properties and magnetisation reversal processes of these alloys are investigated. Experimentally observed phenomena are understood on the basis of a simple two-particle interaction model. Neutron diffraction has also been used for the investigation of the magnetic structure of ordered and partially ordered nanocrystalline Fe-Pt alloys. It has been shown that the magnetic moment of Fe atoms in L10-type Fe Pt alloys is sensitive to the compositional order. The results are compared to density functional calculations.

Les nouvelles technologies mises en œuvre actuellement suscitent des demandes croissantes auprès de l’industrie électronique dont la capacité des circuits électroniques et de leurs microprocesseurs croît de façon explosive en suivant la loi de Moore. Le nombre croissant de transistors par unité de surface entraîne des échauffements considérables qui sont nuisibles au bon fonctionnement des systèmes et posent des problèmes d’évacuation de la chaleur générée, de façon très localisée, dans les composants électroniques. Afin de maîtriser les flux de chaleur créés, il est indispensable d’utiliser des matériaux nouveaux capables de conduire très rapidement et efficacement, c’est à dire de façon unidirectionnelle, la chaleur vers un puits thermique. Les travaux présentés dans cette thèse s’inscrivent dans cette problématique et proposent l’étude de matériaux, isolants électriques, afin d’éviter des courts circuits dans la fabrication de composants électroniques, mais aussi présentant une conductivité thermique fortement anisotrope afin d’évacuer la chaleur dans une seule direction. Pour cela des matériaux très conducteurs, à l’état monocristallin, sont nécessaires. Pour réaliser des mesures de conductivité thermique dans les meilleures conditions, de tels échantillons, d’excellente qualité et parfaitement homogènes ont été synthétisés. Pour obtenir une telle qualité d’échantillons, la méthode de la zone solvante (TSZM : Travelling Solvent Zone Method) a été utilisée. Cette méthode de croissance cristalline, n’utilisant pas de creuset, permet l’obtention de monocristaux exempts d’impuretés, de plusieurs centimètres de longueur. Les matériaux étudiés dans ce travail sont les cuprates de basse dimensionnalité Sr2CuO3, SrCuO2 et La5Ca9Cu24O41 présentant dans leur structure un arrangement d’ions cuivre Cu2+, de spin ½, sous forme de chaînes linéaires ou d’échelles, présentant un caractère 1D marqué. Leur conductivité thermique, dans la direction 1D, est décrite par la somme de deux contributions, l’une, phononique et, l’autre, d’origine magnétique, liée aux spins des ions cuivre. Pour obtenir une meilleure compréhension des différents mécanismes d’interaction en compétition, l’influence de la pureté de ces composés ainsi que celle du dopage sur le site des ions Cu2+ sur la conduction thermique d’origine magnétique, a été étudiée. La pureté des échantillons joue un grand rôle, à basse température, sur la conductivité thermique magnétique du fait d’une diminution des interactions spinons-défauts. Par ailleurs, une étude structurale par diffraction des rayons X et de neutrons sur chacun des composés a été réalisée et a mis en évidence la présence de distorsions dans la structure du composé La5Ca9Cu24O41. / Today’s new technologies bring increasing demands to the electronics industry whose capacity of electronic circuits and related microprocessors increases very rapidly, following Moore’s law. The increasing number of transistors per unit area brings about significant heating which may be harmful to the good functioning of the systems and creates problems in the evacuation of the very localized heat generated in the electronic components. In order to control the heat flow which is produced, it is essential to use new materials able to conduct rapidly and efficiently, i. e. unidirectionally, the heat toward a heat sink. The present thesis work deals with the above described issues and presents the study of materials which have to be insulating in order to avoid short circuits in the electronic components and also exhibit a strong anisotropy of the thermal conductivity in order to evacuate the heat exclusively in one direction. Single crystals are therefore required. In order to realize thermal conductivity measurements in the best conditions, perfect homogeneous single crystals of excellent quality were synthesized by the Travelling Solvent Zone Method. This no-crucible crystal growth method allows the synthesis of impurity-free single crystals several cm long. The investigated materials are the low dimensional cuprates Sr2CuO3, SrCuO2 and La5Ca9Cu24O41 exhibiting in their structures an alignment of Cu2+ ions of spin ½ as linear chains or ladders, showing thus a distinct 1D character. Their thermal conductivity in the 1D direction is described as the sum of two contributions, one phononic and the other of magnetic origin. In order to obtain a better understanding of the different competitive interaction mechanisms, the influence on thermal conductivity, of the purity of the compounds and also of doping on the copper site has been investigated. Furthermore, structural refinement was done (X-ray and neutron diffraction) and has permitted to highlight distortions in the La5Ca9Cu24O41 samples

Ti-6Al-4V manufactured by electron beam melting Keywords: Additive manufacturing, high-temperature tensile properties, low cycle fatigue, neutron diffraction, fatigue crack growth ISBN: 978-91-89325-27-2 (Printed) 978-91-89325-26-5 (Electronic) Ti-6Al-4V is the most widely used α+β titanium alloy in aerospace engine applications due to its high specific strength. Typically, the alloy is manufactured as castings or forgings and then machined to final geometry. These conventional manufacturing processes do however generate a lot of waste material, whereas additive manufacturing (AM) can potentially produce a near-net-shape geometry directly from the feedstock. In the past decade, electron beam melting (EBM), one of the powder bed fusion techniques, has been widely researched to build Ti[1]6Al-4V components. Still, the as-built material can contain defects such as gas pores that require post-processing, such as hot isostatic pressing (HIP) to produce nearly fully dense components. HIP treatment of conventionally cast Ti-6Al-4V is normally performed at 920 ˚C, 100 MPa for 2 hours. This same HIP treatment has then been adapted also for EBM-manufactured Ti-6Al-4V, which however results in coarsening of α laths and reduction of yield strength. Therefore, finding a more appropriate HIP treatment for this new type of Ti-6Al-4V material, i.e. EBM manufactured, would be of great benefit for the industry. Lowering the HIP treatment temperature to 800 ˚C and increasing the pressure to 200 MPa has recently been proven to close the porosity to a high degree while sustaining the high yield strength. In this thesis, the high-temperature tensile properties of EBM-manufactured Ti[1]6Al-4V subjected to a low-temperature (800 ˚C) HIP treatment were evaluated and compared with standard HIP-treated (920 ˚C) materials. Metallurgical characterization of the as-built, HIP-treated materials have been carried out to understand the effect of temperature on the microstructures. The standard HIP[1]treated material measured about 1.4x - 1.7x wider α laths than those in the low[1]temperature HIP treated and as-built samples, respectively. The standard HIP[1]treated material showed about 10 - 14% lower yield strength than other HIP treated materials. At 350 ˚C the yield strength decreases to about 65% compared to the room temperature strength for all tested materials. An increase in ductility vi programvaran NASGRO där livsförutsägelserna visade god överensstämmelse med experimentella livscykler i de flesta fall. vii Abstract Title: Microstructure and mechanical properties of low-temperature hot isostatic pressed Ti-6Al-4V manufactured by electron beam melting Keywords: Additive manufacturing, high-temperature tensile properties, low cycle fatigue, neutron diffraction, fatigue crack growth ISBN: 978-91-89325-27-2 (Printed) 978-91-89325-26-5 (Electronic) Ti-6Al-4V is the most widely used α+β titanium alloy in aerospace engine applications due to its high specific strength. Typically, the alloy is manufactured as castings or forgings and then machined to final geometry. These conventional manufacturing processes do however generate a lot of waste material, whereas additive manufacturing (AM) can potentially produce a near-net-shape geometry directly from the feedstock. In the past decade, electron beam melting (EBM), one of the powder bed fusion techniques, has been widely researched to build Ti[1]6Al-4V components. Still, the as-built material can contain defects such as gas pores that require post-processing, such as hot isostatic pressing (HIP) to produce nearly fully dense components. HIP treatment of conventionally cast Ti-6Al-4V is normally performed at 920 ˚C, 100 MPa for 2 hours. This same HIP treatment has then been adapted also for EBM-manufactured Ti-6Al-4V, which however results in coarsening of α laths and reduction of yield strength. Therefore, finding a more appropriate HIP treatment for this new type of Ti-6Al-4V material, i.e. EBM manufactured, would be of great benefit for the industry. Lowering the HIP treatment temperature to 800 ˚C and increasing the pressure to 200 MPa has recently been proven to close the porosity to a high degree while sustaining the high yield strength. In this thesis, the high-temperature tensile properties of EBM-manufactured Ti[1]6Al-4V subjected to a low-temperature (800 ˚C) HIP treatment were evaluated and compared with standard HIP-treated (920 ˚C) materials. Metallurgical characterization of the as-built, HIP-treated materials have been carried out to understand the effect of temperature on the microstructures. The standard HIP[1]treated material measured about 1.4x - 1.7x wider α laths than those in the low[1]temperature HIP treated and as-built samples, respectively. The standard HIP[1]treated material showed about 10 - 14% lower yield strength than other HIP treated materials. At 350 ˚C the yield strength decreases to about 65% compared to the room temperature strength for all tested materials. An increase in ductility viii was observed at 150 ˚C compared to that at room temperature, but the ductility decreased between 150 - 350 ˚C because of activation of different slip systems. The low cycle fatigue (LCF) behavior of such a modified HIP (low-temperature HIP) material is assessed at two different strain levels and compared with the corresponding LCF properties for the standard HIP material. Even though the modified HIP material had lowest minimum life cycles to failure, the overall fatigue performance is comparable with that of the standard HIP material. Also, fatigue life predictions were made from the measured defect size at the crack initiation site using NASGRO. The calculated life predictions showed good agreement with the experimental values in most cases. In-situ neutron diffraction measurements on tensile test specimens were conducted, at both room temperature and at 350˚ C, for the standard and modified HIP-treated materials. The objective was to gain essential insights on how the crystal lattice strains relate to the macroscopic strengths in these specific microstructures. This investigation helped to understand the load partitioning between different slip planes and constituent phases in the microstructure at different temperatures. / Ti-6Al-4V är den mest använda α+β titanlegeringen i flygmotortillämpningar på grund av sin höga specifika hållfasthet. Vanligtvis tillverkas legeringen som gjutgods eller smide och bearbetas sedan till slutlig geometri. Dessa konventionella tillverkningsprocesser genererar dock en hel del avfallsmaterial, medan additiv tillverkning (AM) potentiellt kan producera en nästan slutgiltlig geometri direkt från råvaran. Under det senaste decenniet har elektronstrålesmältning (EBM), en av pulverbäddsfusionsteknikerna, undersökts mycket för att bygga Ti-6Al-4V-komponenter. Ändå kan det byggda materialet innehålla defekter såsom gasporer som kräver efterbearbetning, såsom varm isostatisk pressning (HIP) för att producera nästan helt täta komponenter. HIP[1]behandling av konventionellt gjutet Ti-6Al-4V utförs normalt vid 920 ˚C, 100 MPa under 2 timmar. Samma HIP-behandling har sedan anpassats även för EBM[1]tillverkat Ti-6Al-4V, vilket dock resulterar i förgrovning av α-lameller och minskning av sträckgränsen. Att hitta en mer lämplig HIP-behandling för denna nya typ av Ti-6Al-4V-material, dvs EBM-tillverkat, skulle därför vara till stor fördel för industrin. Att sänka HIP-behandlingstemperaturen till 800 ˚C och öka trycket till 200 MPa har nyligen visat sig stänga porositeten i hög grad samtidigt som den höga sträckgränsen bibehålls. Ti-6Al-4V används huvudsakligen i applikationer för flygmotorer upp till en maximal driftstemperatur på 300 ˚C. Därför studerades högtemperaturdragegenskaperna hos de olika HIP-behandlade EBM[1]byggmaterialen i detta forskningsarbete. Denna studie visade att duktiliteten påverkas av aktiveringen av olika glidsystem baserat på temperatur. Ytterligare neutrondiffraktionsexperiment utfördes tillsammans med in-situ dragprovning för att bestämma det aktiva glidsystemet vid en specifik temperatur. Utmattningsbeteendet hos det lågtemperaturbehandlade HIP-materialet utvärderas också genom lågcykelutmattningstestning och utmattningsspricktillväxttest. Utmattningsprestandan för det modifierade HIP[1]materialet utvärderades mot standard HIP- material och visade sig ha jämförbara utmattningsegenskaper. Förutsägelser om utmattningsliv utfördes med hjälp av vi programvaran NASGRO där livsförutsägelserna visade god överensstämmelse med experimentella livscykler i de flesta fall. / <p>Submitted papers or manuscripts have been excluded from the fulltext file.</p>

La diffraction des rayons X à haute résolution (XRD) et celle des neutrons polarisés (PND) sont couramment utilisées pour modéliser les densités de charge et de spin dans l'espace des positions. Par ailleurs, la diffusion Compton et diffusion Compton magnétiques sont utilisées pour observer les plus diffus des électrons appariés et non appariés, en fournissant les profils Compton directionnels de charge (DCPs) et les profils Compton magnétique directionnels (DMCPs). Il est possible d'utiliser plusieurs DCPs et DMCPs non équivalents pour reconstituer la densité d'impulsion à deux ou trois dimensions. Puisque toutes ces techniques décrivent les mêmes électrons dans différentes représentations, nous nous concentrons sur l'association de la densité d'impulsion, reconstituée par DCPs (DMCPs) avec la densité de charge et spin, telle que déterminée à parties données XRD (PND).La confrontation théorie-experience, ou --plus rarement-- entre différentes techniques expérimentales, requièrent généralement les representations des densités reconstruites dans les espaces des positions et des impulsions. Le défi que pose la comparaison des résultats obtenus par calculs ab-initio et par des approches expérimentales (dans le cas de Nit(SMe)Ph) montre la nécessité de combiner plusieurs expériences et celle d'améliorer les modèles sur lesquels reposent les approches théoriques. Nous montrons que, dans le cas d'une densité de probabilité de présence d'électrons résolue en spin, une approche simple de type Hartree-Fock ou DFT ne suffit pas. Dans le cas de YTiO3, une analyse conjointe des espaces position et impulsion (PND & MCS) met en évidence un possible couplage ferromagnétique selon Ti--O1-Ti. Pour cela, une densité magnétique de "super-position" est proposée et s'avère permettre une vérification aisée de la cohérence entre densité de charge (spin) et densité de 'impulsion déterminées expérimentalement, sans la nécessité d'une étape ab-initio. Pour aller plus loin, un modèle "de Ti isolé", basé sur des coefficients orbitaux affinés par PND, souligne l'importance du couplage cohérent métal-oxygène nécessaire à rendre compte des observations dans l'espace des impulsions.La matrice densité réduite à un électron (1-RDM) est proposée comme socle de base permettant de systématiquement combiner les espaces des positions et des impulsions. Pour reconstruire cette 1-RDM à partir d'un calcul ab-initio périodique, une approche "cluster" est proposée. Il devient alors possible d'obtenir la 1-RDM théorique résolue en spin sur des chemins de liaison chimique particuliers. Ceci nous permet notamment de clarifier la différence entre les couplages Ti--O1--Ti et Ti-O2--Ti. Il est montré que l'importance des contributions du terme d'interaction entre les atomes (de métal et d'oxygène) est différente selon que l'on considère une représentation des propriétés dans l'espace des positions ou des impulsions. Ceci est clairement observé dans les liaisons chimiques métal-oxygène et peut être illustré par une analyse séparant les contributions par orbitales. Les grandeurs decrivant les électrons dans l'espace des phases comme la fonction de Moyal peuvent également être déterminées par cette construction en "cluster". Ceci peut revêtir un intérêt particulier si la technique de diffusion Compton aux positions de Bragg pouvait être généralisée. Les premiers résultats d'un affinement de modèle simple de 1-RDM résolu en spin sont exposés. Le modèle respecte la N-représentabilité et est adapté pour plusieurs données expérimentales (telles que XRD, PND, CS, MCS ou XMD). Le potentiel de ce modèle n'est pas limité à une analyse en spin mais son usage est ici circonscrit à la description des électrons non appariés, ses limites sont identifiées et des voies d'amélioration future sont proposées. / High resolution X-ray diffraction (XRD) and polarized neutron diffraction (PND) are commonly used to model charge and spin densities in position space. Additionally, Compton scattering (CS) and magnetic Compton scattering (MCS) are the main techniques to observe the most diffuse electrons and unpaired electrons by providing the “Directional Compton Profiles" (DCPs) and ”Directional magnetic Compton Profiles" (DMCPs), respectively. A set of such DCPs (DMCPs) can be used to reconstruct two-dimensional or three-dimensional electron momentum density. Since all these techniques describe the same electrons in different space representations, we concentrate on associating the electron momentum density reconstructed from DCPs (resp. DMCPs) with electron density refined using XRD (resp. PND) data.The confrontation between theory and experiment, or between different experiments, providing several sets of experimental data, is generally obtained from the reconstructed electron densities and compared with theoretical results in position and momentum spaces. The challenge of comparing the results obtained by ab-initio computations and experimental approaches (in the Nit(SMe)Ph case) shows the necessity of a multiple experiments joint refinement and also the improvement of theoretical computation models. It proves that, in the case of a spin resolved electron density, a mere Hartree-Fock or DFT approach is not sufficient. In the YTiO3 case, a joint analysis of position and momentum spaces (PND & MCS) highlights the possible ferromagnetic pathway along Ti--O1--Ti. Therefore, a “super-position" spin density is proposed and proves to allow cross-checking the coherence between experimental electron densities in posittion and momentum spaces, without having recourse to ab initio results. Furthermore, an ”isolated Ti model" based on PND refined orbital coefficients emphasizes the importance of metal-oxygen coherent coupling to properly account for observations in momentum space.A one-electron reduced density matrix (1-RDM) approach is proposed as a fundamental basis for systematically combining position and momentum spaces. To reconstruct 1-RDM from a periodic ab initio computation, an "iterative cluster" approach is proposed. On this basis, it becomes possible to obtain a theoretical spin resolved 1-RDM along specific chemical bonding paths. It allows a clarification of the difference between Ti--O1--Ti and Ti--O2--Ti spin couplings in YTiO3. It shows that interaction contributions between atoms (metal and oxygen atoms) are different depending on whether the property is represented in position or momentum spaces. This is clearly observed in metal-oxygen chemical bonds and can be illustrated by an orbital resolved contribution analysis. Quantities for electron descriptions in phase space, such as the Moyal function, can also be determinerd by this "cluster model", which might be of particular interest if Compton scattering in Bragg positions could be generalized. The preliminary results of a simple spin resolved 1-RDM refinement model are exposed. The model respects the N-representability and is adapted for various experimental data (e.g.: XRD, PND, CS, MCS, XMD etc.). The potential of this model is not limited to a spin analysis but its use is limited here to the unpaired electrons description. The limitations of this model are analysed and possible improvements in the future are also proposed.

The aim of this dissertation work is the evaluation of the influence of nickel alloying on the structure and mechanical properties, both monotonic and dynamic, of nodular cast iron with ferritic and bainitic matrix. Two chock melts with 0.5 and 2.7 % Ni were used to study the nickel influence. The quantitative evaluation of structure of these melts using image analysis was done and basic tensile mechanical properties were determined. Subsequently, the time optimization of two-stage ferritic annealing and isothermal austempered heat treatment at 375 °C was performed with the aim to obtain optimal ferritic and bainitic structures with best static and dynamic mechanical properties. After ferritic annealing the nickel alloying contributes to substitution hardening of ferritic matrix which positively affects its strength and other mechanical properties. The higher nickel content in the bainitic structure causes the shift of phase transformation times to longer times which results in restricted production of small carbides and in bigger volume of retained austenite. These features were confirmed by observation in transmission electron microscope. Precise tensile and low cycle fatigue tests at temperatures 23 and – 45 °C were performed on the optimized structures of both nodular cast irons. As a result of the notch effect of graphite nodules, microplastic deformation of both nodular cast irons was observed at stresses which were lower than the yield stress. The Hollomon's equation very well describes the individual parts of tensile curves for both nodular cast irons including their mutual comparison. From the low cycle fatigue tests, the cyclic hardening/softening curves, the evolution of elastic modulus and hysteresis loop shape parameters, cyclic stress-strain curves and fatigue life curves were obtained for both temperatures and materials. Moreover, the decrease of retained austenite volume was measured by neutron diffraction and the evolution of surface relief was characterized during cyclic straining for both austempered nodular cast irons at both temperatures. On the basis of these results both cyclic plasticity and fatigue degradation mechanisms in relation to the cyclic strain localization were described for both nodular cast irons.

<p>Herein, the development, optimization, and evaluation of quantitative techniques are presented for dynamic PET studies in cancer imaging applications. Dynamic PET image analysis techniques are first applied to 18F-fluoroethyltyrosine (FET) PET imaging of glioma and brain metastasis patients. In a second application, dynamic PET image analysis techniques are applied to 68Ga-PSMA-11 PET imaging for primary prostate cancer patients. Overall, the application of dynamic PET imaging techniques supports improved clinical outcomes and enhanced clinician confidence for treatment modifications. </p>

Mesoscale optical phenomena occur when light interacts with a number of different types of materials, such as biological and chemical systems and fabricated nanostructures. As a framework, mesoscale optics unifies the interpretations of the interaction of light with complex media when the outcome depends significantly upon the scale of the interaction. Most importantly, it guides the process of designing an optical sensing technique by focusing on the nature and amount of information that can be extracted from a measurement. Different aspects of mesoscale optics are addressed in this dissertation which led to the solution of a number of problems in complex media. Dynamical and structural information from complex fluids—such as colloidal suspensions and biological fluids—was obtained by controlling the size of the interaction volume with low coherence interferometry. With this information, material properties such as particle sizes, optical transport coefficients, and viscoelastic characteristics of polymer solutions and blood were determined in natural, realistic conditions that are inaccessible to conventional techniques. The same framework also enabled the development of new, scale-dependent models for several important physical and biological systems. These models were then used to explain the results of some unique measurements. For example, the transport of light in disordered photonic lattices was interpreted as a scale-dependent, diffusive process to explain the anomalous behavior of photon path length distributions through these complex structures. In addition, it was demonstrated how specialized optical measurements and models at the mesoscale enable solutions to fundamental problems in cell biology. Specifically, it was found for the first time that the nature of cell motility changes markedly with the curvature of the substrate that the cells iv move on. This particular work addresses increasingly important questions concerning the nature of cellular responses to external forces and the mechanical properties of their local environment. Besides sensing of properties and modeling behaviors of complex systems, mesoscale optics encompasses the control of material systems as a result of the light-matter interaction. Specific modifications to a material’s structure can occur due to not only an exchange of energy between radiation and a material, but also due to a transfer of momentum. Based on the mechanical action of multiply scattered light on colloidal particles, an optically-controlled active medium that did not require specially tailored particles was demonstrated for the first time. The coupling between the particles and the random electromagnetic field affords new possibilities for controlling mesoscale systems and observing nonequilibrium thermodynamic phenomena