Publications

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This work presents molecular dynamics and Monte Carlo simulations aimed at developing an understanding of the formation of core-shell Cu-Ag nanoparticles. The effects of surface and interfacial energies were considered and used to form a phenomenological model that calculates the energy gained upon the formation of a core-shell structure from two previously distinct, non-interacting nanoparticles. In the majority of cases, the core-shell structure was found to be energetically favored. Specifically, the difference in energy as a function of the radii of the individual Cu and Ag particles was examined, with the assumption that a core-shell structure forms. In general, it was found that the energetic gain from forming such a structure increased with increasing size of the initial Ag particle. This result was interpreted as a result of the reduction in surface energy. For two separate particles, both Cu and Ag contribute to the surface energy; however, for a core-shell structure, the only contribution to the surface energy is from the Ag shell and the Cu contribution is changed to a Cu-Ag interfacial energy, which is always smaller.

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The ability to integrate ceramics with other materials has been limited due to high temperature (>800°C) ceramic processing. Recently, researchers demonstrated a novel process, aerosol deposition (AD), to fabricate ceramic films at room temperature (RT). In this process, sub-micron sized ceramic particles are accelerated by pressurized gas, impacted on the substrate, plastically deformed, and form a dense film under vacuum. This AD process eliminates high temperature processing thereby enabling new coatings and device integration, in which ceramics can be deposited on metals, plastics, and glass. However, knowledge in fundamental mechanisms for ceramic particles to deform and form a dense ceramic film is still needed and is essential in advancing this novel RT technology. In this work, a combination of experimentation and atomistic simulation was used to determine the deformation behavior of sub-micron sized ceramic particles; this is the first fundamental step needed to explain coating formation in the AD process. High purity, single crystal, alpha alumina particles with nominal sizes of 0.3 µm and 3.0 µm were examined. Particle characterization, using transmission electron microscopy (TEM), showed that the 0.3 µm particles were relatively defect-free single crystals whereas 3.0 µm particles were highly defective single crystals or particles contained low angle grain boundaries. Sub-micron sized Al₂O₃ particles exhibited ductile failure in compression. In situ compression experiments showed 0.3µm particles deformed plastically, fractured, and became polycrystalline. Moreover, dislocation activity was observed within these particles during compression. These sub-micron sized Al₂O₃ particles exhibited large accumulated strain (2-3 times those of micron-sized particles) before first fracture. In agreement with the findings from experimentation, atomistic simulations of nano-Al₂O₃ particles showed dislocation slip and significant plastic deformation during compression. On the other hand, the micron sized Al₂O₃ particles exhibited brittle fracture in compression. In situ compression experiments showed 3µm Al₂O₃ particles fractured into pieces without observable plastic deformation in compression. Particle deformation behaviors will be used to inform Al₂O₃ coating deposition parameters and particle-particle bonding in the consolidated Al₂O₃ coatings.

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We found that the wetting and spreading of molten filler materials (pure Al, pure Ag, and AgAl alloys) on a Kovar ™ (001) substrate was studied with molecular dynamics simulations. A suite of different simulations was used to understand the effects on spreading rates due to alloying as well as reactions with the substrate. Moreover, the important conclusion is that the presence of Al in the alloy enhances the spreading of Ag, while the Ag inhibits the spreading of Al.

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Large-scale, high-throughput production of nano-structured materials (i.e. nanomanufacturing) is a strategic area in manufacturing, with markets projected to exceed $\$$1T by 2015. Nanomanufacturing is still in its infancy; process/product developments are costly and only touch on potential opportunities enabled by growing nanoscience discoveries. The greatest promise for high-volume manufacturing lies in age-old coating and imprinting operations. For materials with tailored nm-scale structure, imprinting/embossing must be achieved at high speeds (roll-to-roll) and/or over large areas (batch operation) with feature sizes less than 100 nm. Dispersion coatings with nanoparticles can also tailor structure through self- or directed-assembly. Layering films structured with these processes have tremendous potential for efficient manufacturing of microelectronics, photovoltaics and other topical nano-structured devices. This project is designed to perform the requisite R and D to bring Sandia's technology base in computational mechanics to bear on this scale-up problem. Project focus is enforced by addressing a promising imprinting process currently being commercialized.

Grain junction angles control microstructural morphology and evolution, but because they are difficult to measure, they are reported rarely. We have developed a method, based on the optimization of the Pearson's correlation coefficient, to measure grain junction angles in planar discretized microstructures without converting or remeshing the original data. We find that the grain junction angle distribution of equiaxed, relatively isotropic, three-dimensional (3D) microstructures is a Gaussian distribution centered about 120 deg, with a larger width than predicted primarily because of boundary energy anisotropy. Short boundary segments, which occur primarily in sections of 3D microstructures, cause anomalous peaks in the grain junction angle distribution that provide a marker for sample dimensionality. The grain junction angle distribution is a characterization metric for digitized microstructures, revealing the effects of grain boundary energy anisotropy, simulation parameters, and dimensionality. © 2010 The Minerals, Metals & Materials Society and ASM International.

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