The main objective of the research is to study the potential application of carbon nanotubes and graphene sheets as nano-resonator sensors in the detection of atoms/molecules with vibration and wave propagation analyses. It is also aimed to develop and examine new methods in the design of nano-resonator sensors for differentiating distinct gas atoms and different macromolecules, such as DNA molecules. The hypothesis in the detection techniques is that atoms or molecules attached on the surface of the nano-resonator sensors would induce a recognizable shift in the resonant frequency of or wave velocity in the sensors. With this regard, a sensitivity index based on the shift in resonant frequency of the sensors in the vibration analysis and/or a shift in wave velocity in the sensors in the wave propagation analysis is defined and examined. In order to achieve the objective, the vibration characteristics of carbon nanotubes and graphenes are studied using molecular dynamics simulations to first propose nano-resonator sensors, which are able to differentiate distinct gas atoms with high enough resolutions even at low concentration. It is also indicated that the nano-resonator sensors are effective devices to identify different genes even with the same number of nucleobases in the structure of single-strand DNA macromolecules. The effect of various parameters such as size and restrained boundary conditions of the sensors, the position of attached atoms/molecules being detected, and environment temperature on the sensitivity of the sensors is investigated in detail. Following the studies on vibration-based sensors, the wave propagation analysis in carbon nanotubes and graphene sheets is first investigated by using molecular dynamics simulations to design nano-resonator sensors. Moreover, a nonlocal finite element model is presented and calibrated for the first time to model propagation of mechanical waves in graphene sensors attached with atoms through a verification process with atomistic results. The simulation results reveal that the nano-resonator sensors are able to successfully detect distinct types of noble gases with the same mass density or at the same environmental condition of temperature and pressure.

This thesis deals with the design process of a tensile test specimen geometry with the intention that the specimen will show failure in a shear band during a tensile test. The triggered shear band is linked to a characteristic length lc, which is required for a nonlocal approach to continuum damage mechanics that predicts the life expectancy of a combustion chamber independent of the FEM mesh size. To predict if a specimen will fail in the preferred manner, numerical simulations have been performed and were analysed with the newly defined failure-in-shear-band indicator. Ductile failure modes and the fracture process depend strongly on the stress state. Therefore the indicator is formulated as a function of the Lode parameter and the stress triaxiality. Several double-notched bar specimens have been designed with different notch radii and notch depths. The failure-in-shear-band indicator implies promising values for a small notch radius and larger notch depth. Tensile tests were performed on four specimens which successfully failed in a shear band. Furthermore, a first statement on the magnitude of the characteristic length of CuAgZr is given. / Detta arbete behandlar designprocessen för en dragprovstavskonfiguration framtagen för att uppvisa brott i ett skjuvband under draghållfasthetsprovning. Initiering av skjuvbandet är kopplat till en karakteristisk längd lc, som krävs för att kunna använda en icke lokal metod för att analysera kontinuerlig skademekanik oberoende av maskstorleken i den numeriska modellen. Metoden är utvecklad för att kunna uppskatta den förväntade livslängden för en förbränningskammare. För att förutsäga om ett provobjekt kommer att gå sönder på det sätt som önskashar datorsimuleringar utförts och analyserats med den nyligen definierade indikatorn för skjuvbrott. Plastisk deformation, och så småningom brott, är starkt beroende avspänningstillståndet. Indikatorn är därför formulerad som en funktion av en s.k. Lode parametern och det treaxliga spänningstillståndet. Flera provstavsgeometrier har utformats med dubbla brottanvisningar vars radie och storlek varierats. Indikatorn för skjuvbrott ger lovande värden för små radier och ett större anvisningsdjup. Draghållfasthetsprovning utfördes på fyra provkroppar som uppvisade önskat skjuvbrott. Dessutom erhölls en första indikation om storleken på den karakteristiska längden för CuAgZr.

The use of metallic material systems (e.g. pure metals, alloys, metal matrix composites) in a wide range of engineering applications from medical devices to electronic components to automobiles continues to motivate the development of improved constitutive models to meet increased performance demands while minimizing cost. Emerging technologies often incorporate materials in which the dominant microstructural features have characteristic dimensions reaching into the submicron and nanometer regime. Metals comprised of such fine microstructures often exhibit unique and size-dependent mechanical response, and classical approaches to constitutive model development at engineering (continuum) scales, being local in nature, are inadequate for describing such behavior. Therefore, traditional modeling frameworks must be augmented or reformulated to account for such phenomena. Crystal plasticity constitutive models have proven quite capable of capturing first-order microstructural effects such as grain orientation, grain morphology, phase distribution, etc. on the deformation behavior of both single and polycrystals, yet suffer from the same limitations as other local continuum theories with regard to modeling scale-dependent mechanical response. This research is focused on the development, numerical implementation, and application of a novel, physics-based generalized (nonlocal) theory of single crystal plasticity. Two distinct versions of a dislocation-based micropolar single crystal plasticity theory are developed and discussed within the context of more prominent nonlocal crystal plasticity theories. The constitutive models have been implemented in the commercial finite element code Abaqus, and the size-dependent deformation of both single and polycrystalline metals have been studied via direct numerical simulation. A comparison of results obtained from the solution of several equivalent initial-boundary value problems using the developed models and a model of discrete dislocation dynamics has demonstrated the predictive capabilities of the micropolar theory and also highlighted areas for potential model refinement.