The damage accumulation behavior of different grain boundary structures in Inconel 690 (Ni-29wt%Cr-9wt%Fe) was investigated in the presence of large, localized plastic strains induced by nanoindentation. Spatially-resolved hardness was measured as a function of lateral distance from ‘random’ high-angle grain boundaries and twin boundaries. The confinement of induced defects between the indenter tip and grain boundaries did not lead to significant differences in measured hardness between high angle and twin boundaries. Critical “pop-in” loads indicating the onset of incipient plasticity were lower within 1μm of grain boundaries, but were statistically equivalent for random and twin boundaries. These results suggest a comparable extent of dislocation mobility and absorption at the different grain boundary types in Inconel 690 under ambient conditions.

Carbon nanotubes (CNTs) are appealing materials for biomedical applications due to their unique chemical, electrical and mechanical properties. The emphasis of the present work is on controlling the structure and symmetry of carbon nanotubes by imposing an applied stress at the CNT growth site. CNTs were grown under these conditions using standard chemical vapor deposition (CVD) techniques and were subsequently characterized with a scanning electron microscope; the methodology and implications of this approach are discussed herein.

The Density Functional Theory has been used to analyze an inter-granular segregation of Cu and Mg. The stability of Cu and Mg atoms in the aluminum matrix, intermetallic phases and symmetric twist grain boundaries has been compared. The quantitative description of solubility of Cu and Mg atoms in the nano-crystalline aluminum has been proposed. The calculations have been carried out to investigate the properties of symmetric twist boundaries in aluminum with and without Cu/Mg atoms. The phenomena of are discussed and its effect on the stability of precipitates containing these elements.

Several nanoindentation techniques were applied to the surface, the reverse side and cross-sections of PECVD ultralow-k (ULK) film stacks to characterize their elasto-plastic properties quantitatively. Results showed good agreement of the reduced modulus (Er) values measured from above and on cross-sections, respectively. Er decreased by 10-22% from the upper to the lower surface of the films. This gradient suggests that UV light absorption inside the film leads to slightly reduced curing at the rear side of the films compared to the surface of the ULK layers. Both quasi-static nanoindentation and dynamic mechanical mapping showed this trend. It is demonstrated that quantitative mechanical mapping can be performed with a lateral resolution ≤ 100nm. Slight local variations of Er were detected on ULK/SiCxNy films stacked on top of Cu-low-k interconnect structures.

A nonlinear field projection method has been developed to study nanometer scale mechanical properties of grain boundaries in nanocrystalline FCC metals. The nonlinear field projection is based on the principle of virtual work, for virtual variations of atomic positions in equilibrium through nonlocal interatomic interactions such as EAM potential interaction, to get field-projected subatomic-resolution traction distributions on various grain boundaries. The analyses show that the field projected traction produces periodic concentrated compression sites on the grain boundary, which act as crack trapping or dislocation nucleation sites. The field projection was also used to assess the nanometer scale failure processes of Cu Σ5 grain boundaries doped with Pb. It was revealed that the Pb dopants prevented the emission of dislocations by grain boundary slip and embrittles the grain boundary.

Effects of Ag content on microstructure, mechanical properties, and electrical conductivity in long time aged Cu-Ti-Ag alloys were investigated. In short time ageing condition, both electrical conductivity and mechanical properties were enhanced by Ag addition. On the other hand, in long time ageing condition, Ag addition showed a faster deterioration of mechanical properties than Ag free CuTi alloys.

Atomistic simulations of nanoindentation tests were used to study the indenter radius size effect in the presence of vacancies in a (111) single crystal of nickel. For radii from 2 nm to 8 nm, the maximum shear stresses under the indenter at the onset of plastic deformation in crystals with vacancies were compared to those which cause yield in perfect crystals by placing a single vacancy in a position near the maximum shear stress underneath the indenter tip. The effect of the presence of vacancies is lowered by decreasing the indenter radius. Results obtained for several random distributions of vacancies, in the range 3.3e-4 to 0.0033, show that placing a single vacancy near a specific location produces similar results as using larger numbers of vacancies while simplifying the complexity of the simulation. Finally, visualizations of atomic configurations of a single crystal with vacancy concentration of 3.3e-4 for radii of 4 nm and 6nm show that the heterogeneous nucleation is a size dependent phenomenon.

Melt-growth simulations based on the molecular-dynamics method for both the Cu-Zr and Ni-Al crystalline nanowires of B2 structure are performed to produce metallic-glass nanowires of amorphous structure. Next, tensile deformations of these nanowires are simulated at various temperatures. For the sake of comparison, Cu-Zr and Ni-Al crystalline nanowires of B2 structure are also elongated. It is revealed that the tensile strength of the metallic-glass nanowires is third or fourth of the tensile strength of the crystalline nanowires. Increasing tensile strain, the Cu-Zr crystalline nanowires of B2 structure change their structure twice, whereas the metallic-glass nanowires only decrease their thicknesses locally, and necking takes place.

Using a novel in-situ TEM triboprobe holder, nanoscale structures formed from polysilicon MEMS materials have been loaded to characterise the failure mechanisms of reduced scale components. Nanobridges with cross-section dimensions much less than 1μm have been deformed using both single, high displacement indentation and low displacement cyclic fatigue. In both deformation modes, significant residual plastic deformation is measured, occurring and accumulating in the polysilicon. This can be seen as a gradual curvature along the entire crossbeam upon unloading. Where the radius of curvature is very high, fracture of the beams at the centre point was generally also seen. When loading at much lower displacement but under fatigue conditions, localised heating around the moving contact point initiates carbon migration, forming a very strong bond. A high tensile force was needed to severe the contact during unload. Such in-situ techniques demonstrate a range of time dependant failure modes which can be overlooked using post-mortem analysis. In particular, the combined effect of localised frictional heating and contamination on the reliability of components that repeatedly comes into contact with one another.

Reaction pathway analysis was carried out for homogeneous dislocation nucleation in perfect crystal Mo. The reaction sampling method employed was based on the Nudged Elastic Band algorithm and other extended schemes. Results obtained were compared with corresponding results for Cu and Si. The stress range for activation energies less than 5 eV is found to be considerably higher for Mo than those for Cu as well as Si. Stresses in excess of 12 GPa make homogeneous dislocation nucleation in Mo an unrealistic transition. The results also show the dislocation cores under this stress range to be diffused, with shear displacement of particles being considerably less than the Burgers vector. Depending on the applied stress, displacement of extra slip-plane atoms can be considerable in Mo. This is in contrast to Cu, in which dislocation nucleation is essentially a two-plane phenomenon.

Influence of processing condition on mechanical and structural properties of diamond-like carbon (DLC) by focused ion-beam chemical vapor deposition (FIB-CVD) method was investigated. The DLC specimens were produced under conditions of varying supplied amount of material gas and probe current of FIB. Volume determination results of DLC structures indicated that a deposition rate was increased with both the amount of gas and the probe current. To evaluation of mechanical property, indentation hardness was measured by a nano-indentation tester. From evaluation of mechanical property, it was found that the indentation hardness was sensitive to the processing condition, showing in the range of 8-13 GPa. The hardness of DLC structures was seemed to be lower when etching process higher contributed for formation process. Crystallographic structure of DLC remained amorphous even though the mechanical properties varied widely. Results of hydrogen concentration measurement indicated that increase of hydrogen concentration might lead to decrease of hardness.

Cahn-Hilliard type of phase-field (PF) model coupled with elasticity equations is used to study the instabilities in multilayer thin films. The governing equations of the solid state phase transformation include a 4th order partial differential equation representing the evolution of the conserved PF variable (concentration) coupled to 2nd order partial differential equations representing the mechanical equilibrium. A mixed order Galerkin finite element (FE) model is used including C0 interpolation functions for the displacement, and C1 interpolation functions for the concentration. It is shown that quadratic convergence, expected for conforming elements, is achieved from this coupled mixed-order FE model.

Using the PF – FE model, first, we studied the effect of compositional strain on the PF interface thickness and the results of simulations are compared with the analytical solutions of an infinite thin film diffusion couple with a flat interface.

Morphological instabilities in binary multilayer thin films are investigated. The alloys with and without intermediate phase are considered, as well as the cases with stable and metastable intermediate phase. Maps of transformations in multilayer systems are carried out considering the effects of initial thickness of layers, compositional strain, and growth of a stable/unstable intermediate phase on the instability of the multilayer thin films. It is shown that at some cases phase transformation, intermediate phase nucleation and growth, or deformation of layers due to high compositional strain can lead to the coarsening of the layers which can result in different mechanical and materials behaviors of the original designed multilayer.

In this paper, we propose a model for dislocation-void interaction in Iron that is amenable to dislocation dynamics simulations. Voids are treated as shearable particles whose shear resistance and thermal activation parameters are obtained from atomistic calculations. The modeling is first validated by direct comparison with molecular dynamics calculations. A good agreement is found especially at 0K and high temperature. The interaction with a random distribution of voids is then investigated.

In the present study, the strengthening effect of nano-scale twins in body-centered cubic (bcc) crystal was evaluated using micro-sized cantilever type specimen which contained the nanotwinned region (midrib) in ferrous lenticular martensite. The SEM observations of the micro-sized specimen after bending deformation indicated that midrib can act as barriers against dislocations, resulting in slip localization and non-localization across midrib. The load-displacement curve obtained by bending test showed that twin boundaries significantly enhance the critical resolved shear stress of bcc.

Density-functional theory (DFT) calculations of interphase boundary energies provide useful input for many precipitate growth models in alloy systems [1]. One example is Al-Ag, where a rich variety of precipitate types exist, and the sizes and shapes are determined roughly by a Wulff construction, namely, minimizing surface free energies with respect to geometry. This is only a first approximation, however, as kinetic-considerations and crystallography do not allow for a uniform, isotropic growth. Consequently, a nonequilibrium growth model is developed for γ-plates [2], which attempts to connect semi-coherent (ledge) and incoherent (edge) interface growth rates in a way that incorporates shape and interface energies. Through this connection, we make a DFT model with approximate unit cells that mirror experimental conditions, which gives accurate predictions for precipitate aspect ratios and time-development of nonequilibrium shapes. Starting from an explicit calculation of Suzuki segregation of solute to stacking-faults, we find a mechanism for nucleation of nanoscale γ-plates on quenched defects, identify a bulk structure from a calculated phase diagram that gives the relevant HCP equilibrium precipitate structure occurring at 50 at.% Ag and calculate critical nucleation parameters for γ-precipitate formation. Applications to island-coarsening and lath morphology are also discussed.

Organosilicate glasses (OSG), also known as SiCOH or carbon-doped oxide are used as low-k inter-metal dielectrics for integrated circuits. The material must fulfill two conflicting requirements: It has to have low density to reduce the dielectric constant and be mechanically stable enough to withstand mechanical stress during subsequent production steps. Experimental advances in improving their mechanical and electrical properties have not yet been theoretically examined at the ab initio level, due to the relatively large model sizes necessary for amorphous materials. We employ the density-functional based tight-binding (DFTB) method to achieve an accurate description of OSG properties at different compositions. We analyze the influence of composition and topological defects on the density and bulk modulus of non-porous OSG. We find that the dependence of density and stiffness on chemical composition is of different nature. This difference is traced to a transition between different mechanisms of elastic deformation in silica glass and in silicon hydrocarbide, which is also the reason for different sensitivity to topological defects in the two materials.

A review of the influence of nanoscale structural elements on the mechanical properties of crystals, quasicrystals, and metallic glasses (MG) is presented. Temperature ranges of cold, warm, and hot deformation are distinguished for crystalline materials, but a nanocrystalline (NC) structure may be formed by severe plastic deformation in the temperature ranges of warm and hot deformation. The plasticity characteristic obtained by indentation can be used for the characterization of low-ductile NC materials. The main features of the plastic deformation mechanisms of NC materials, including results obtained by molecular dynamic simulation, are considered.

For MG, the following two problems are discussed: the comparison of the yield stresses for NC and MG and the possibility of strengthening of MG by disperse crystalline nanoscale particles.

Quasicrystals with nanosize grains, which are also called nanoquasicrystals (NQC), form a separate class of materials. The mechanical properties of NQC and crystalline materials strengthened by NQC particles are analyzed. Dispersion hardening of metals by NC particles was the first application of nanoscale structures for structural materials. New possibilities of such strengthening are considered.

Bending tests of Diamond-Like Carbon (DLC) nanopillars fabricated by Focused Ion-Beam assisted Chemical Vapor Deposition (FIB-CVD) were carried out in a scanning electron microscope (SEM) to investigate their mechanical behavior. Special attention was paid on the effect of the specimen size. The nanopillars with nano-sized diameter and micro-sized length were grown using spot irradiation without scanning FIB. The diameter of the nanopillars was changed in the range of 100 ~ 1000 nm by changing the magnitude of defocusing FIB.

In the bending tests, brittle fracture was observed for the nanopillars with diameter of 1000 nm. On the contrary, large deformation without brittle fracture was confirmed in the specimens with diameter of 300 nm. In addition, the pillar recovered its original shape after unloading without any permanent deformation even after the large deformation.

Transmission electron microscope (TEM) analysis revealed that the pillars had uniform amorphous structures regardless of the diameters if the FIB was defocused during processing. In addition, similar gallium (Ga) content and sp2/sp3 fraction were observed in both specimens. These results indicate that difference in microstructures cannot be the reason for that in mechanical behavior. In other words, it must be caused by the intrinsic size effect on the mechanical properties of DLC fabricated by FIB-CVD process.

In-situ transmission electron microscopy (TEM) has developed rapidly over the last decade. In particular, with the inclusion of scanning probes in TEM holders, allows both mechanical and electrical testing to be performed whilst simultaneously imaging the microstructure at high resolution. In-situ TEM nanoindentation and tensile experiments require only an axial displacement perpendicular to the test surface. However, here, through the development of a novel in-situ TEM triboprobe, other surface characterisation experiments are now possible, with the introduction of a fully programmable 3D positioning system.

Programmable lateral displacement control allows scratch tests to be performed at high resolution with simultaneous imaging of the changing microstructure. With the addition of repeated cyclic movements, both nanoscale fatigue and friction experiments can also now be performed. We demonstrate a range of movement profiles for a variety of applications, in particular, lateral sliding wear.

The developed NanoLAB TEM triboprobe also includes a new closed loop vision control system for intuitive control during positioning and alignment. It includes an automated online calibration to ensure that the fine piezotube is controlled accurately throughout any type of test. Both the 3D programmability and the closed loop vision feedback system are demonstrated here.