The ability to manipulate material response to dynamical processes depends on the extent of understanding of transport properties and their variation with chemical and structural features in materials. In this perspective, current work focuses on the thermal and electronic transport behavior of technologically important bulk and nanomaterials. Strontium titanate is a potential thermoelectric material due to its large Seebeck coefficient. Here, first principles electronic band structure and Boltzmann transport calculations are employed in studying the thermoelectric properties of this material in doped and deformed states. The calculations verified that excessive carrier concentrations are needed for this material to be used in thermoelectric applications. Carbon- and boron nitride-based nanomaterials also offer new opportunities in many applications from thermoelectrics to fast heat removers. For these materials, molecular dynamics calculations are used to evaluate lattice thermal transport. To do this, first, an energy moment term is reformulated for periodic boundary conditions and tested to calculate thermal conductivity from Einstein relation in various systems. The influences of the structural details (size, dimensionality) and defects (vacancies, Stone-Wales defects, edge roughness, isotopic disorder) on the thermal conductivity of C and BN nanostructures are explored. It is observed that single vacancies scatter phonons stronger than other type of defects due to unsatisfied bonds in their structure. In pristine states, BN nanostructures have 4-6 times lower thermal conductivity compared to C counterparts. The reason of this observation is investigated on the basis of phonon group velocities, life times and heat capacities. The calculations show that both phonon group velocities and life times are smaller in BN systems. Quantum corrections are also discussed for these classical simulations. The chemical and structural diversity that could be attained by mixing hexagonal boron nitride and graphene provide further avenues for tuning thermal and electronic properties. In this work, the thermal conductivity of hybrid graphene/hexagonal-BN structures: stripe superlattices and BN (graphene) dots embedded in graphene (BN) are studied. The largest reduction in thermal conductivity is observed at 50% chemical mixture in dot superlattices. The dot radius appears to have little effect on the magnitude of reduction around large concentrations while smaller dots are more influential at dilute systems.

Low carbon bainitic steels microalloyed with Nb, Ti and V are widely used for the pipeline, construction and automobile industries because of their excellent combination of strength, toughness and weldability. Boron as another major alloying element has been also frequently used in this type of steels since the 1970s. The purpose of adding boron is to improve the hardenability of the steel by promoting bainite formation. / It has been realized that Boron can only be effective as a strengthening element when it is prevented from forming BN and/or Fe23(C, B) 6 precipitates. Therefore, Boron is always added together with other alloying elements which are stronger Nitride or Carbide formers, such as Ti and Nb. However, the formation of complex bainitic structures and the interaction with precipitates at industrial coiling temperature are not adequately understood. / In this study, the effect of boron on the microstructure and mechanical properties of a low carbon Nb-B steel was studied by a hot compression test (50% reduction at 850°C) followed by quenching samples into a salt bath. The microstructures of the tested samples were examined through optical microscopy and SEM; and the mechanical properties of these samples were investigated by micro-hardness and shear punch tests. / The results indicate that during thermo-mechanical controlled rolling (TCR), the final properties of the products not only depend on the applied deformation but also depend on the coiling temperature where phase transformation takes place. According to the investigation, two strengthening mechanisms are responsible for the strength of the steel at the coiling temperature: phase transformation and precipitation. Under optical microscopy, the microstructures of all specimens appear to be bainite in a temperature range from 350°C to 600°C without distinct differences. However, the SEM micrographs revealed that the microstructures at 550°C are very different from the microstructures transformed at the other holding temperatures. / Two strength peaks were observed at 350°C and 550°C in the temperature range studied. It is believed that the NbC precipitates are the main contributor to the peak strength observed at 550°C because the kinetics of NbC is quite rapid at this temperature. The strength peak at 350°C is mainly due to the harder bainitic phase, which formed at relatively lower temperature.

Recent studies indicate B4C nanopowder may provide additional advantages without loss of established properties. In this study, preliminary forms of graphite-coated B4C nanopowders on the order of 20-40 nm with various additives were sintered and analyzed. Methanol washing was performed on the powders to remove most of the B2O3 impurity usually present. XRD analysis of the powders verified the nanograined nature and, to some extent, the amount of amorphous material within the powders. A dilatometer furnace was used to track the dimensional changes during sintering, and densities of sintered samples were compared to green compact densities. The onset of sintering occurred at various temperatures depending on the dopant and its amount, most often occurring at higher temperatures than expected. This was likely due first to volatilization of residual B2O3 and then to the graphite coatings of the powders preventing direct B4C-B4C contact. Double-stage sintering, where sintering is either slowed, arrested or reversed and then re-accelerated, occurred in all but one sample. Samples with sintered densities greater than 93% theoretical density were hot isostatically pressed (HIP) with the expectation that the post-HIP density would be 100% theoretical density. Ultimately, post-HIP densities increased less than 2% compared to sintered densities.

Thesis (M.S.)--University of Hawaii at Manoa, 2007. / Includes bibliographical references (leaves 41-45). / v, 45 leaves, bound 29 cm

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Thesis (M.S. in chemistry)--Washington State University, December 2007. / Includes bibliographical references (p. 46-47).

Thesis (Ph.D.)--University of Adelaide, Dept. of Chemistry, 2001. / Bibliography: leaves 178-195.