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In this dissertation I present computational studies that focus on the unique characteristics of metallic nanowires. We generated virtual nanowires of nanocrystalline nickel (nc-Ni) and single crystalline silver (Ag) in order to investigate particular nanoscale effects. Three-dimensional atomistic molecular dynamics studies were performed for each sample using the super computer System X located at Virginia Tech. Thermal grain growth simulations were performed on 4 nm grain size nc-Ni by observing grain sizes over time for temperatures from 800K to 1450K and we discovered grain growth to be linearly time-dependant, contrary to coarse grained materials with square root dependence. Strain induced grain growth studies consisted of straining the nanostructures in tension at a strain rate of 3.3 x 10^8 s⁻¹. Grain boundary movement was recorded to quantify grain boundary velocities and grain growth. It was shown that during deformation, there is interplay between dislocation-mediated plasticity and grain boundary accommodation of plasticity through grain boundary sliding. To further understand the effect of stress on nanocrystalline materials we performed tensile tests at different strain rates, varying from 2.22 x 10⁷ s⁻¹ to 1.33 x 10⁹ s⁻¹ for a 5 nm grain size nc-Ni nanowire with a 5 nm radius. The activation volume was given as ~2b³, where b is the Burger's vector and is consistent with a grain boundary dominate deformation mechanism. We expanded our research to 10 nm grain size nc-Ni nanowires with radii from 5 nm to 18 nm. Each wire was deformed 15% in tension or compression at a strain rate of 3.3 x 10⁸ s⁻¹. Asymmetry was observed for all radii, in which larger radii produced higher flow stresses for compression and small radii yielded higher flow stresses in tension. A cross over in the tension-compression asymmetry is found to occur at a radius of ~9 nm. A change in the dominate deformation mechanism in combination with the ease of grain boundary sliding contributes to the phenomena of the asymmetry. In the final chapter we focus on the energetic stability of multi-twinned Ag nanorods at the nanoscale. We used a combination of molecular statics and dynamics to find the local minimum energies for the multi-twinned nanorods and the non-twinned "bulk" materials and concluded that the stability of multi-twinned nanorods is highly influenced by the size of the sample and the existence of the ends. Using an analytical model we found the excess energy of the nanorods with ends and determined the critical aspect ratio below which five-twinned nanorods are stable. / Ph. D.

<p>In this licentiate thesis the work done in the project KME410 will be presented. The overall objective of this project is to evaluate and develop tools for designing against fatigue in single-crystal nickel-base superalloys in gas turbines. Experiments have been done on single-crystal nickel-base superalloy specimens in order to investigate the mechanical behaviour of the material. The constitutive behaviour has been modelled and verified by simulations of the experiments. Furthermore, the  microstructural degradation during long-time ageing has been investigated with  respect to the component’s yield limit. The effect has been included in the  constitutive model by lowering the resulting yield limit. Finally, the fatigue crack  initiation of a component has been analysed and modelled by using a critical plane approach.</p><p>This thesis is divided into three parts. In the first part the theoretical framework, based upon continuum mechanics, crystal plasticity and the critical plane approach, is derived. This framework is then used in the second part, which consists of three included papers. Finally, in the third part, details are presented of the used  numerical procedures.</p>

In this licentiate thesis the work done in the project KME410 will be presented. The overall objective of this project is to evaluate and develop tools for designing against fatigue in single-crystal nickel-base superalloys in gas turbines. Experiments have been done on single-crystal nickel-base superalloy specimens in order to investigate the mechanical behaviour of the material. The constitutive behaviour has been modelled and verified by simulations of the experiments. Furthermore, the  microstructural degradation during long-time ageing has been investigated with  respect to the component’s yield limit. The effect has been included in the  constitutive model by lowering the resulting yield limit. Finally, the fatigue crack  initiation of a component has been analysed and modelled by using a critical plane approach. This thesis is divided into three parts. In the first part the theoretical framework, based upon continuum mechanics, crystal plasticity and the critical plane approach, is derived. This framework is then used in the second part, which consists of three included papers. Finally, in the third part, details are presented of the used  numerical procedures.

Hexagonal closed packed (hcp) materials, in contrast to cubic materials, possess several processing challenges due to their anisotropic structural response, the wide variety of deformation textures they exhibit, and limited ductility at room temperature. The aim of this work is to investigate, both experimentally and theoretically, the effect os severe plastic deformation, ultrafine grain sizes, crystallographic textures and number of phases on the flow stress anisotropy and tension compression asymmetry, and the mechanisms responsible for these phenomena in two hcp materials: AZ31B Mg alloy consisting of one phase and Zn-8wt.% Al that has an hcp matrix with a secondary facecentered cubic (fcc) phase. Mg and its alloys have high specific strength that can potentially meet the high demand for light weight structural materials and low fuelconsumption in transportation. Zn-Al alloys, on the other hand, can be potential substitutes for several ferrous and non-ferrous materials because of their good mechanical and tribological properties. Both alloys have been successfully processed using equal channel angular extrusion (ECAE) following different processing routes in order to produce samples with a wide variety of microstructures and crystallographic textures for revealing the relationship between microstructural parameters, crystallographic texture and resulting flow stress anisotropy at room temperature. For AZ31B Mg alloy, the texture evolution during ECAE following conventional and hybrid ECAE routes was successfully predicted using visco-plastic self-consistent (VPSC) crystal plasticity model. The flow stress anisotropy and tension-compression (T/C) asymmetry of the as received and processed samples at room temperature were measured and predicted using the same VPSC model coupled with a dislocation-based hardening scheme. The governing mechanisms behind these phenomena are revealed as functions of grains size and crystallographic texture. It was found that the variation in flow stress anisotropy and T/C asymmetry among samples can be explained based on the texture that is generated after each processing path. Therefore, it is possible to control the flow anisotropy and T/C asymmetry in this alloy and similar Mg alloys by controlling the processing route and number of passes, and the selection of processing conditions can be optimized using VPSC simulations. In Zn-8wt.% Al alloy, the hard phase size, morphology, and distribution were found to control the anisotropy in the flow strength and elongation to failure of the ECAE processed samples.

In this dissertation the work done in the projects KME-410/502 will be presented.The overall objective in these projects is to evaluate and develop tools for designingagainst fatigue in single-crystal nickel-base superalloys in gas turbines. Experimentshave been done on single-crystal nickel-base superalloy specimens in order toinvestigate the mechanical and fatigue behaviour of the material. The constitutivebehaviour has been modelled and veried by FE-simulations of the experiments.Furthermore, the microstructural degradation during long-time ageing has been investigatedwith respect to the material's yield limit. The eect has been includedin the constitutive model by lowering the resulting yield limit. Moreover, the fatiguecrack initiation of a component has been analysed and modelled by using acritical plane approach in combination with a critical distance method. Finally, asan application, the derived single-crystal model was applied to all the individualgrains in a coarse grained specimen to predict the dispersion in fatigue crack initiationlife depending on random grain distributions. This thesis is divided into three parts. In the rst part the theoretical framework,based upon continuum mechanics, crystal plasticity, the critical plane approachand the critical distance method, is derived. This framework is then used in thesecond part, which consists of six included papers. Finally, in the third part, detailsof the used numerical procedures are presented.

[pt] O estudo de materiais inteligentes tem instigado várias aplicações nas mais diversas áreas do conhecimento (da área médica à industria aeroespacial). Os materiais mais utilizados em estruturas inteligentes são as ligas com memória de forma, as cerâmicas piezoelétricas, os materiais magneto-estrictivos e os fluidos eletro- reológicos. Nas últimas décadas, as ligas com memória de forma vêm recebendo atenção especial, sendo utilizadas principalmente como sensores ou atuadores. Existe uma gama de fenômenos associados a estas ligas que podem ser explorados. Visando uma análise mais precisa do comportamento destes materiais, tem se tornado cada vez maior o interesse no desenvolvimento de modelos matemáticos capazes de descrevê-los de maneira adequada, permitindo explorar todo o seu potencial. O objetivo deste trabalho é propor um modelo constitutivo unidimensional que considera quatro variantes de microconstituintes (austenita, martensita induzida por temperatura, martensita induzida por tensão trativa e martensita induzida por tensão compressiva) e diferentes propriedades para cada fase. O efeito das deformações induzidas por temperatura é incluído na formulação. O modelo contempla ainda o efeito das deformações plásticas e o acoplamento entre os fenômenos de plasticidade e transformação de fase. Além disso, são introduzidas modificações na formulação que permitem o alargamento do laço de histerese da curva tensão-deformação, fornecendo resultados mais coerentes com dados experimentais. Por fim, incorpora-se a assimetria no comportamento tração-compressão. A validação do modelo é obtida comparando os resultados numéricos obtidos através do modelo com resultados experimentais encontrados na literatura para ensaios de tração a diferentes temperaturas e para a assimetria no comportamento tração- compressão. / [en] The study of intelligent materials has instigated many applications within the various knowledge areas (from medical field to aerospace industry). The most used materials in intelligent structures are the shape memory alloys (SMA), the piezoelectric ceramics, the magnetostrictive materials and the electrorheological fluids. In the last decades, SMAs have received special attention, being mainly used as sensors or actuators. There is a number of phenomena related to these alloys that can be explored. Aiming a more precise analysis of SMA behavior, the interest on the development of mathematical models capable of describing these phenomena properly has grown, allowing to explore all their potential. The aim of this work is to propose a unidimensional constitutive model which considers four microconstituent variants (austenite, martensite induced by temperature, martensite induced by tensile loading and martensite induced by compressive loading) and different material properties for each phase. The effect of thermal strains is included in the formulation. The model considers the effect of plastic strains and the plastic-phase transformation coupling. Besides, some changes are introduced in the formulation in order to enlarge the stress-strain hysteresis loop, resulting in better agreements with experimental data. Eventually, the tensioncompression asymmetry is incorporated. The model validation is obtained through the comparison between the numerical results given by the model and experimental results found in the literature for tensile tests at different temperatures and for tension- compression asymmetry.

Severe plastic deformation methods are of great interest in industrial forming applications, as they give rise to significant refinement in microstructures and improvements in mechanical and physical properties. In the &ldquo / Equal Channel Angular Extrusion (ECAE)&rdquo / , which is the most common method for production of ultrafine grained bulk samples, very high plastic strains are introduced into the bulk material without any change in cross section. This study is composed of two main parts. Part I focuses on the plastic deformation behavior of Al alloys by modeling ECAE with Msc. Marc finite element software. A series of numerical experiments were carried out for the die angles of 90&deg / , 120&deg / , and 150&deg / , different friction conditions, and different round corners. Besides, the effects of strain hardening characteristics of the material, strain hardening coefficient (K) and exponent (n) of Hollomon&rsquo / s law, on corner gap formation and strain homogeneity in equal channel angular pressing process were investigated quantitatively. The results were compared and verified with those of the upper bound analysis. The numerical results showed that the process performance can be improved by modifying the die corner curvature accordingly, without running time consuming simulations. On the other hand, the aim of Part 3 is to investigate the texture evolution, mechanical response and the corresponding mechanisms, in terms of the flow stress anisotropy and tension-compression asymmetry in the ZK60 Mg alloy. The alloy was processed using ECAE, with different processing routes and temperatures, in order to produce samples with a wider variety of microstructures and crystallographic textures. Several mechanical tests and microstructure examinations were carried out / and the flow stress anisotropy and tension-compression asymmetry of the as-received and processed samples were measured. It was found that the initial texture has a strong effect on the resulting textures / and the textures, combined with the microstructure effect, define the mechanical properties of processed samples. Thus, the tension-compression asymmetry and the flow stress anisotropy variations in the processed samples are attributed to the generated textures and it is possible to control these properties by controlling the processing route and temperature.

In der Arbeit wird das thermo-mechanische Verhalten eines in der optischen Industrie oft verwendeten Klebstoffs zur Klebung opto-mechanischer Bauteile experimentell untersucht und für numerische Anwendungen hinreichend genaue mathematisch und physikalisch geeignet modelliert (Linse, Spiegel, etc.). Durch die Tatsache das diese Klebstoffe bei Raumtemperatur ihre Glasübergangstemperatur besitzen zeigen die Untersuchungen eine äußerst starke Veränderung der Materialeigenschaften über der Temperatur. Hervorzuheben sind die Zug-/Druckasymmetrie des elastischen Modul und die hydrostatisch abhängige Plastizität. Abgerundet werden diese Untersuchungen mit der Ermittlung der temperaturabhängigen thermischen Ausdehnung und des rein mechanisch wirksamen chemischen Schrumpf beim Abbinde-Prozess. Zu Beachten ist dass diese Untersuchungen bei Dehnraten konstanten Experimenten erfolgten. Kriech- bzw. Relaxationseffekte wurde aus dem Umfang dieser Arbeit ausgeschlossen. In erster Linie ist es von Interesse die Basis zu schaffen quasistatische thermisch und mechanische beanspruchte Klebungen untersuchen zu können. Die angesprochenen vernachlässigten Effekte können auf dieser Basis zukünftig untersucht und damit in der Modellierung berücksichtigt werden. Durch die im Rahmen der Arbeit gewonnenen Erkenntnisse werden Empfehlungen zur Auslegung solcher geklebter opto-mechanischer Baugruppen mit Standardmaterialmodellen wie das VON-MISES Plastizitätsmodell gegeben. Zusätzlich wird die Entwicklung eines zukünftigen Materialmodells, dass die genauere Modellierung der zuvor genannten Effekte gestattet, skizziert.:Inhaltsverzeichnis Abkürzungsverzeichnis IV Mathematische Operatoren und Notationen V Symbolverzeichnis VI 1 Einleitung 1.1 Problemstellung und Motivation 1.2 Zielsetzung 1.3 Stand der Technik 1.4 Aufbau von Klebungen und Klebstoffen 1.5 Mechanisches Verhalten von Klebungen 2 Grundlagen der Kontinuumsmechanik 2.1 Deformation und Verzerrung 2.2 Bilanzgleichungen 2.3 Konstitutive Gleichungen 2.3.1 Elastisches Materialverhalten 2.3.2 Invarianten des Spannungstensors und -deviators 2.3.3 Plastizität mit isotroper Verfestigung 2.3.4 Plastizitätsmodell nach VON MISES 2.3.5 Lineares DRUCKER-PRAGER-Modell 2.3.6 Weiterentwickelte DRUCKER-PRAGER-Modelle 2.4 Randwertproblem 2.5 Schwache Form der lokalen Impulsbilanz 3 Experimente zur Materialcharakterisierung 3.1 Uniaxialer Zugversuch 3.1.1 Prüfmaschine und -aufbau 3.1.2 Festlegung der Prüfgeschwindigkeit 3.1.3 Auswertung des Zugversuchs 3.1.4 Temperaturabhängige Zugversuche 3.2 Uniaxialer Druckversuch 3.2.1 Prüfmaschine und Auswertung Inhaltsverzeichnis II 3.2.2 Ergebnisse aus dem Druckversuch 3.3 Dreipunktbiegeversuch 3.3.1 Probenform und Prüfaufbau 3.3.2 Auswertungen beim Dreipunktbiegeversuch 3.3.3 Dehnratenkonstanten Prügeschwindigkeit 3.3.4 Temperaturabhängige Dreipunktbiegeexperimente 3.4 Zugscherversuch für dicke Fügeteile 3.4.1 Prüfmaschine und -aufbau 3.4.2 Probenform und Herstellung 3.4.3 Prüfgeschwindigkeit 3.4.4 Verschiebungsmessung 3.4.5 Auswertungen beim Zugscherversuch 3.4.6 Ergebnisse der Zugscherversuche 3.5 Temperaturabhängiger Ausdehnungskoeffizient 3.6 Messung des chemischen Schrumpfs 3.7 Invariantendarstellung bei Raumtemperatur 3.8 Zusammenfassung der Versuchsergebnisse 4 Simulationen 4.1 Finite-Elemente-Methode 4.1.1 LS-DYNA und MSC.Marc 4.1.2 Nichtlineare Optimierung 4.2 Parameteridentifikation aus den Experimenten 4.2.1 Einachsiger Zugversuch 4.2.2 Einachsiger Druckversuch 4.2.3 Dreipunktbiegeversuch 4.2.4 Zugscherversuch für dicke Fügeteile 5 Demonstratorexperimente und -simulationen 5.1 Zugscherverbund von Überlappungsklebungen 5.2 Demonstrator für chemischen Schrumpf 5.2.1 Einfluss einer reduzierten Klebelänge 5.3 Demonstrator für thermische Ausdehnung 6 Zusammenfassung und Ausblick