Σ3{111} coherent twin boundary (CTB) in face-centered-cubic (FCC) metals and alloys have been regarded as an efficient way to simultaneously increase strength and ductility at the nanoscale. Extensive study of dislocation-CTB interaction has been carried out by a combination of computer simulations, experiments and continuum theory. Most of them, however, are based on the perfect CTB assumption. A recent study [Wang YM, Sansoz F, LaGrange T, et al. Defective twin boundaries in nanotwinned metals. Nat Mater. 2013;12(8):697-702.] has revealed the existence of intrinsic kink-like defects in CTBs of nanotwinned copper through nanodiffraction mapping technique, and has confirmed the effect of these defects on deformation mechanisms and mechanical behavior. One of the deformation mechanisms proposed therein, i.e. general hard dislocation slip intersecting with kink line is studied here in detail by molecular dynamics (MD) simulation. Simulations are performed using copper bicrystal models with a particular focus on the interaction of a screw dislocation with 0 degree and 60 degree kinked CTBs. It is found that kink-like defects have a profound impact on screw dislocation - CTB interaction mechanisms, resulting in significant strengthening or softening effects.

Colloidal crystals of \(1.55 \mu m\) diameter silica particles were grown on {100} and flat templates by sedimentation and centrifugation. The particles interact as hard spheres. The vacancies and divacancies in these crystals are not in equilibrium, since no movement of single vacancies is observed. The lack of mobility is consistent with the extrapolation of earlier simulations at lower densities. The volume of relaxation of the vacancy has a plausible value for these densities as the volume of formation is approaching the volume in a close-packed crystal. The volume of relaxation for the divacancy is smaller than that of two vacancies, so that the association of two vacancies into a divacancy requires extra volume, and hence extra entropy. The mean square displacement of the nearest neighbors of the vacancies is an order of magnitude larger than that of the nearest neighbors of particles. The mobility of the divacancies is consistent with the extrapolation of older simulations and is similar to that associated with the annihilation of the vacancy-interstitial pair. The volume of motion of the divacancies is \(\Delta V_m = 0.19V_o (V_o\): close-packed volume) and the entropy of motion is \(\Delta S_m = 0.49k_BT\). Dislocation-twin boundary interactions can be observed by introducing strain via a misfit template. The dislocations formed are Shockley partials. When a dislocation goes through the boundary, two more dislocations are created: a reflected dislocation and one left at the boundary, both with the same magnitude Burgers vector. The dislocations relieve a total of about a third of the misfit strain. The remaining strain is sufficiently large to move the dislocation up to the boundary and close to sufficient to move the dislocation through the boundary. A small amount to extra strain energy is needed to cause nucleation of the two additional dislocations after a waiting time. / Engineering and Applied Sciences

The materials that exhibit martensite transformation have very important applications in engineering, and the microstructures of the materials play a key role foraffecting their mechanical behavior in macroscope. Therefore many attentions havebeen drawn for studying the related problems. This work focuses on the motion oftwin boundaries. Three questions are being asked: how is a twin boundary is nucleated in a homogenous (untwinned) material? After the twin boundary is nucleated,how is its motion initiated? How fast does it move? This study provides an atomisticunderstanding for these three questions. Linear stability analysis is firstly applied to capture the initiation of motion of atwin boundary. When a twin boundary is about to move, the lowest eigenvalue of thesystem Hessian drops to zero. And the corresponding eigenvector predicts accuratelythe way in which the twin boundary is going to move. The same idea is applied toinvestigate how motion of an irrational twin boundary is initiated. Atomic modelsof irrational twin boundaries are constructed by employment of continuum models,provided that the point group of rotations which relate two variants is extended toany rotations in plane. The zero eigenvectors reveal the complicated behavior ofmotion of irrational twin boundaries. The problem of nonuniqueness of kinetic relations proposed by Schwetlick andZimmer is solved in a thermoelasticity framework. By calculating the net heat fluxcrossing the phase boundary which is carried by the phonons, a unique kinetic relationcan be determined. Finally, a nonlocal criterion for nucleation of twin boundariesis proposed. By checking the stiffness of each unit cell evaluated with respect to asingle variable that represents the displacement along the unit cell diagonal direction,locations and the orientations of nucleated twin boundaries can be predicted.

L'optimisation de la durée de vie des disques de turbines conçus en superalliage à base de nickel, tel que l'Inconel 718 DA, constitue une vraie problématique industrielle. En effet, lors d'essais de fatigue oligocyclique à chaud sur des éprouvettes prélevées sur ces disques, il a été constaté que la durée de vie dépendait de la zone de prélèvement testée. Cette dispersion inattendue des résultats s'avère être un facteur très important d'un point de vue industriel car le dimensionnement des pièces étant conservatif, il est établi à partir des valeurs de durée de vie les plus faibles ce qui conduit à une pénalisation forte en termes de performance du point de vue de la conception. Le but de cette étude est donc d'expliciter la relation entre les paramètres de forgeage, les propriétés microstructurales et donc les durées de vie afin de proposer des pistes pour réduire la dispersion des résultats de fatigue pour optimiser ainsi le dimensionnement des structures. Dans un premier temps, l'étude de l'effet des paramètres de forgeage a été réalisée grâce au logiciel Forge2®. Cette étape a permis de mettre en évidence les paramètres de forgeage influant sur la microstructure et de définir des gammes de forgeage sur des lopins expérimentaux. Les mécanismes d'initiation et les modes d'endommagement ont été identifiés pour chaque microstructure de l'alliage. Il s'avère que, dans le cas des matériaux testés, deux mécanismes d'amorçage sont observés : un amorçage sur particule interne avec formation de « fish-eye » et un amorçage sur grain sub-surfacique. Une corrélation directe avec la microstructure et le domaine de durée de vie a pu être établie. L'effet du rapport entre la queue de distribution de taille de grains et la taille des particules a pu être mis en évidence, ainsi que la nocivité de la présence de joints Σ3 dans des gros grains. / Optimization of turbine discs in superalloy Nickel based durability is a real industrial challenge. The different regions of a wrought Inconel 718 DA superalloy turbine disk may present a wide range of behavior in fatigue life due to the variability of the microstructure. To improve the fatigue dimensioning, it is necessary to understand the relation between the forging parameters, the microstructure and the fatigue behavior. Firstly, the effect of the forging parameters on the microstructure was realized thanks to simulation calculation via Forge2® and experimental forging were realized. Secondly, fatigue tests under strain control conditions were performed at 450°C for all microstructures. Initiation mechanisms and fracture behavior are identified for each microstructure of this superalloy. Grain size and phases distributions were characterized in the specimens and related to fatigue failure initiation modes. The 3D distribution of the Titanium nitrides was also investigated using synchrotron laminography both in terms of size and spatial distribution. Fatigue crack initiation was seen to occur on large grains in stage I for the larger grain material whereas for the material with slightly smaller grains initiation from internal nitrides caused failure via so-called fish-eye cracks. A relation between the microstructure heterogeneities and the durability is established. Indeed, the initiation mechanism, which depends on the grain size distribution compare to the particles size, impacts the durability. The presence of Σ3 boundaries in large grains proves to be harmful.

The objective of this research was to develop a novel technique for mechanical treatment to manipulate the microstructure of Nickel-Manganese-Gallium Hesuler alloys to increase anisotropy, which can lead to higher magnetocaloric properties. Ni2+xMn1-xGa intermetallics have the potential to be employed in magnetic refrigeration devices including residential refrigerators, heat pumps, and air conditioning. Solid-state magnetic refrigeration systems are smaller, quieter, and reduce energy consumption by 20% compared to existing conventional vapor-cycle refrigeration devices which rely on harmful hydro-fluorocarbon gases and pump millions of tons of greenhouse gases into the atmosphere. The magnetic refrigeration market is predicted to reach US$ 315.7 Million by 2022. Magnetic refrigeration systems can also be used in electronic systems and the space industry. The current state-of-the-art magnetic refrigeration systems use expensive rare earth elements including Gadolinuim (Gd). The need to replace Gd and other rare earth elements with cheaper and more available elements led to other alloys including Ni-Mn-Ga. By understanding the processing-microstructure-property relationship of Ni-Mn-Ga alloy, it is possible to manipulate the microstructure in order to obtain higher refrigeration capacity. It is a promising alternative to rare earth elements and improves national security by minimizing foreign dependence on the import of rare earth metals. This novel in situ study establishes that twin boundaries can be manipulated in a polycrystalline Ni-Mn-Ga alloy. This results in a change in magnetocrsytalline anisotropy, which leads to a higher magnetic cooling power. Mechanical loading in a preferred direction, traditionally referred to as a training process, was able to move the twin boundaries, and the combination of focused ion beam imaging linked specific movement with mechanical loading. This technique, in situ monitoring process, can be utilized to devise training procedures for future iterations of magnetocaloric and shape memory alloys.

Nanocrystalline metals exhibit a high strength/hardness but generally poor ductility during deformation regardless of their crystal structure which is often called the strength-ductility trade-off relationship and generally appears in most ultrafine-grained metals. The ultrafine-grained (UFG) high manganese austenitic twinning-induced plasticity (TWIP) steels have been found to overcome the strength-ductility trade-off but their underlying mechanism of discontinuous yielding behavior has not been well understood. In this study, our systematic TEM characterization suggests that the plastic deformation mechanisms in the early stage of deformation, around the macroscopic yield point, show an obvious association with grain size and nucleation of deformation twin was promoted rather than suppressed in UFG. More specifically, the main mechanism shifts from the conventional slip in grain interior to twinning nucleated from grain boundaries with decreasing the grain size down to less than 1 m. We also provide insights into the atomistic process of deformation twin nucleation at 3{111} twin boundaries, the dominant type of grain boundary in the UFG-TWIP steel of interest. In response to the external tensile stresses, the structure of coherent 3{111} twin boundary changes from atomistically smooth to partly defective by the grain boundary migration mechanism thus the "kink-like" defective step can act as a nucleation site for deformation twin, which deformation process is different from the one induced by dislocation pile-ups in coarse-grained counterparts and explain why UFG TWIP steel can retain the moderate ductility. In addition to the effect of grain size on deformation twin nucleation, grain boundary character was also taken into account. In coarse-grained TWIP steel, we experimentally reveal that deformation twin nucleation occurs at an annealing twin () boundary in a high-Mn austenitic steel when dislocation pile-up at boundary produced a local stress exceeding the twining stress, while no obvious local stress concentration was required at relatively high-energy grain boundaries such as or  A periodic contrast reversal associated with a sequential stacking faults emission from boundary was observed by in-situ transmission electron microscopy (TEM) deformation experiments, proving the successive layer-by-layer stacking fault emission was the deformation twin nucleation mechanism. The correlation between grain boundary character and deformation behavior was discussed both in low- and high-sigma value grain boundaries. On the other hand, localized strain concentration causes the nucleation of deformation twins at grain boundaries regardless of the grain boundary misorientation character in UFG TWIP steel. The invisibility of stacking fault (zero contrast) was also observed to be emitted at 3{111} boundaries in the coarse-grained TWIP steel, which deformation twin nucleation mechanism is found to be identical to UFG Fe-31Mn-3Si-3Al TWIP steel. / Doctor of Philosophy / High manganese (Mn) twin-induced plasticity (TWIP) steel is a new type of steels which exhibit pronounced strain hardening rate so that offering an extraordinary potential to adjust the strength-ductility relationship. This key advantage will help implement the current development of lightweighting components in automobile industry due to a considerable reduction of material use and an improved press formability. Such outstanding ductility can be contributed by the pronounced strain hardening rate during every such deformation processes, which is highly associated with several different controlling parameters, i.e., SFE, grain orientation, grain size, and grain boundary characters. In this study, we take particular attention to the effect of grain size and grain boundary characters on deformation twinning behavior besides well-known parameters such as SFE and grain orientation. The effect of grain size on deformation twinning behavior was found to be deeply associated with the yielding behavior in TWIP steel, i.e., a discontinuous yielding behavior with a unique yield drop was observed in ultrafine-grained TWIP while a continuous yielding behavior was observed in coarse-grained counterpart. Our TEM characterization indicates that the microstructural features of grains >10 m are different from the microstructural features in grains < 1 m. In over-10 m grains, normal dislocation slips and the formation of in-grain stacking faults are the main deformed microstructure. However, in the under-1 m grains, the in-grain dislocation slip is inhibited, but the deformation twinning is promoted at grain boundaries. This deformation transition from in-grain slip to twinning at grain boundary appears to be responsible for the discontinuous yielding behavior observed in stress-strain curve. The effect of grain boundary character on deformation twinning was examined in both coarse- and ultrafine-grained TWIP steels. In coarse-grained TWIP steel, we found that deformation twinning behavior varies as the function of boundary structure, i.e., different atomic configuration. Coherent twin boundary can act as a nucleation site for deformation twin as a localized strain concentration was introduced by dislocation pile-ups. On the other hand, incoherent boundaries can act as a deformation twin nucleation site by a boundary relaxation mechanism, i.e., grain-boundary dislocations can dissociate into partial dislocations to both side of boundary to accommodate the misfit between grains. In UFG TWIP steel, we found that the coherent twin boundary can act as a deformation twin nucleation site without presence of dislocation pile-ups. Alternatively, twin boundary becomes defective with a "kink-like" step by boundary migration. As a result, this defective step would progressively accumulate localized strain field thus stimulate the nucleation of deformation twin. Such study provides a novel insight into the UFG TWIP steel and a roadmap toward controlling TWIP effect.

With the recent development of in situ transmission electron microscopy (TEM) characterization techniques, the real time study of property-structure correlations in nanomaterials becomes possible. This dissertation reports the direct observations of deformation behavior of Al2O3-ZrO2-MgAl2O4 (AZM) bulk ceramic nanocomposites, strengthening mechanism of twins in YBa2Cu3O7-x (YBCO) thin film, work hardening event in nanocrystalline nickel and deformation of 2wt% Al doped ZnO (AZO) thin film with nanorod structures using the in situ TEM nanoindentation tool. The combined in situ movies with quantitative loading-unloading curves reveal the deformation mechanism of the above nanomaterial systems. At room temperature, in situ dynamic deformation studies show that the AZM nanocomposites undergo the deformation mainly through the grain-boundary sliding and rotation of small grains, i.e., ZrO2 grains, and some of the large grains, i.e., MgAl2O4 grains. We observed both plastic and elastic deformations in different sample regions in these multi-phase ceramic nanocomposites at room temperature. Both ex situ (conventional) and in situ nanoindentation were conducted to reveal the deformation of YBCO films from the directions perpendicular and parallel to the twin interfaces. Hardness measured perpendicular to twin interfaces is ~50% and 40% higher than that measured parallel to twin interfaces, by ex situ and in situ, respectively. By using an in situ nanoindentation tool inside TEM, dynamic work hardening event in nanocrystalline nickel was directly observed. During stain hardening stage, abundant Lomer-Cottrell (L-C) locks formed both within nanograins and against twin boundaries. Two major mechanisms were identified during interactions between L-C locks and twin boundaries. Quantitative nanoindentation experiments recorded during in situ experiments show an increase of yield strength from 1.64 to 2.29 GPa during multiple loading-unloading cycles. In situ TEM nanoindentation has been conducted to explore the size dependent deformation behavior of two different types (type I: ~ 0.51 of width/length ratio and type II: ~ 088 ratio) of AZO nanorods. During the indentation on type I nanord structure, annihilation of defects has been observed which is caused by limitation of the defect activities by relatively small size of the width. On the other hand, type II nanorod shows dislocation activities which enhanced the grain rotation under the external force applied on more isotropic direction through type II nanorod.