A. Gautam

A method to predict the orientation relationship, interface planes and morphology between a crystalline precipitate and matrix. Part I. Approach

A model based on the near-coincidence of diffraction intensity weighted reciprocal-lattice spots is proposed to determine preferred orientation relationships between two crystalline phases. The preferred orientation is found by minimizing the three-dimensional lattice mismatch, i.e. by maximizing the total overlapping intensity, between the diffraction spots of two crystals. The procedure is biased towards matching reciprocal lattice sites with high structure-factor values, which is physically equivalent to matching planes of high atomic density. In contrast to previous reciprocal-lattice models, including the diffraction intensity in the present method makes it sensitive to the types of atoms in (chemistry of) crystals. The preferred orientation relationship is then used to identify the orientations of low-energy interfaces using a Δ g approach. A Voronoi (or Wigner–Seitz) construction based on the Δ g values is further used to qualitatively estimate the equilibrium shape of the precipitate in the matrix. The model was tested by performing calculations on hypothetical Au–Cu crystals to investigate the effects of chemistry and fcc truncated-octahedral precipitates in fcc matrices in Al–Ag, Al–Xe and Al–Pb alloys. The present model has the ability to sample the entire orientation space and rationalize and compare alternate orientation relationships in a reasonable timeframe, thereby providing insight into the formation of precipitate orientation relationships and shapes.

KSpaceNavigator as a tool for computer-assisted sample tilting in high-resolution imaging, tomography and defect analysis

This article describes a novel software tool, the KSpaceNavigator, which combines sample stage and crystallographic coordinates in a control sphere. It also provides simulated kinematic diffraction spot patterns, Kikuchi line patterns and a unit cell view in real time, thus allowing intuitive and transparent navigation in reciprocal space. By the overlay of experimental data with the simulations and some interactive alignment algorithms, zone axis orientations of the sample can be accessed quickly and with great ease. The software can be configured to work with any double-tilt or tilt-rotation stage and overcomes nonlinearities in existing goniometers by lookup tables. A subroutine for matching the polyhedral shape of a nanoparticle assists with 3D analysis and modeling. The new possibilities are demonstrated with the case of a faceted BaTiO(3) nanoparticle, which is tilted into three low-index zone axes using the piezo-controlled TEAM stage, and with a multiply twinned tetrahedral Ge precipitate in Al, which is tilted into four equivalent zone axes using a conventional double-tilt stage. Applications to other experimental scenarios are also outlined.

Step Coalescence by Collective Motion at an Incommensurate Grain Boundary.

Using extended time series scanning transmission electron microscopy, we investigate structural fluctuations at an incommensurate grain boundary in Au. Atomic-resolution imaging reveals the coalescence of two interfacial steps, or disconnections, of different height via coordinated motion of atoms along close-packed directions. Numerical simulations uncover a transition pathway that involves constriction and expansion of a characteristic stacking fault often associated with grain boundaries in face-centered cubic materials. It is found that local atomic fluctuations by enhanced point defect diffusion may play a critical role in initiating this transition. Our results offer new insights into the collective motion of atoms underlying the lateral advance of steps that control the migration of faceted grain boundaries.

A method to predict the orientation relationship, interface planes and morphology between a crystalline precipitate and matrix: part II – application

A model based on near coincidence of diffraction intensity-weighted reciprocal lattice spots was used to study the orientation relationships between a precipitate and matrix in various alloys. The model was used to calculate the orientation relationship and interface orientations between phases including body-centred cubic, body-centred tetragonal, face-centred cubic and hexagonal close-packed crystals. Comparison of calculated results with those reported from various experimental observations demonstrate that in most cases the model can predict the orientation relationship between two phases with an accuracy of a few degrees or better. Calculation of the interface orientation was found to be very sensitive to the exact orientation relationship and therefore, in some cases, showed significant deviation from experimental observations.

High Resolution Electron Microscopy of Grain Boundary Motion During Island Grain Shrinkage

The shrinkage of small island grains has attracted increasing recent interest because of its direct relationship to the mechanism of interface migration and the question of shear-migration coupling. Detailed TEM studies of island grains in Al [1] and Au [2] found that interface motion was erratic and proceeded at a rate that was inconsistent with parabolic kinetics. Instead it was characterized by bursts of rapid, localized motion alternating with long periods of stagnation in an irregular sequence, and migration was controlled by step motion. Here we investigate the role of these steps in more detail.

Analysis of grain boundary dynamics using event detection and cumulative averaging

To analyze extended time series of high resolution images, we have employed automated frame-by-frame comparisons that are able to detect dynamic changes in the structure of a grain boundary in Au. Using cumulative averaging of images between events allowed high resolution measurements of the atomic relaxation in the interface with sufficient accuracy for comparison with atomistic models. Cumulative averaging was also used to observe the structural rearrangement of atomic columns at a moving step in the grain boundary. The technique of analyzing changing features in high resolution images by averaging between incidents can be used to deconvolute stochastic events that occur at random intervals and on time scales well beyond that accessible to single-shot imaging.

High Resolution Observations of Interface Dynamics Using a Direct Electron Detection Camera

Atomic-scale mechanisms of interface motion are of key interest for processes such as grain growth, deformation and phase transformations. The direct observation of such mechanisms by transmission electron microscopy is of great importance for our understanding and predictive modeling of the behavior of new materials. Recent advances in instrumentation have made it possible to extend the range of spatial and temporal resolution of such observations [1].