Publications

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Abstract In this work, we apply low energy ion beam analysis to examine directly how the adsorbed hydrogen concentration and binding configuration on W(1 0 0) depend on temperature. We exposed the tungsten surface to fluxes of both atomic and molecular H and D. We then probed the H isotopes adsorbed along different crystal directions using 1-2 keV Ne⁺ ions. At saturation coverage, H occupies two-fold bridge sites on W(1 0 0) at 25°C. The H coverage dramatically changes the behavior of channeled ions, as does reconstruction of the surface W atoms. For the exposure conditions examined here, we find that surface sites remain populated with H until the surface temperature reaches 200°C. After this point, we observe H rapidly desorbing until only a residual concentration remains at 450°C. Development of an efficient atomistic model that accurately reproduces the experimental ion energy spectra and azimuthal variation of recoiled H is underway.

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Thermoelectric (TE) generators have very important applications, such as emerging automotive waste heat recovery and cooling applications. However, reliable transport properties characterization techniques are needed in order to scale-up module production and thermoelectric generator design DOE round-robin testing found that literature values for figure of merit (ZT) are sometimes not reproducible in part for the lack of standardization of transport properties measurements. In Sandia National Laboratories (SNL), we have been optimizing transport properties measurements techniques of TE materials and modules. We have been using commercial and custom-built instruments to analyze the perfomance of TE materials and modules We developed a reliable procedure to measure thermal conductivity, seebeck coefficient and resistivity of TE materials to calculate the ZT as function of temperature. We use NIST standards to validate our procedures and measure multiple samples of each specific material to establish consistency. Using these developed thermoelectric capabilities, we studied transport properties of BizTe, based alloys diermal aged up to 2 years. Parallel with analytical and microscopy studies, we correlated transport properties changes with chemical changes. Also, we have developed a resistance mApplng setup to measure the contact resistance of Au contacts on TE materials and TE modules as a whole in a non-destnictive way. The development of novel but reliable characterization techniques has been fundamental to better understand TE materials as fimction of aging hme, temperature and environmental conditions.

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Increasingly, basic models such as density functional theory and molecular dynamics are being used to simulate different aspects of hydrogen recycling from plasma facing materials. These models provide valuable insight into hydrogen diffusion, trapping, and recombination from surfaces, but their validation relies on knowledge of the detailed behavior of hydrogen at an atomic scale. Despite being the first wall material for ITER, basic single crystal beryllium surfaces have been studied only sparsely from an experimental standpoint. In prior cases researchers used electron spectroscopy to examine surface reconstruction or adsorption kinetics during exposure to a hydrogen atmosphere. While valuable, these approaches lack the ability to directly detect the positioning of hydrogen on the surface. Ion beam techniques, such as low energy ion scattering (LEIS) and direct recoil spectroscopy (DRS), are two of the only experimental approaches capable of providing this information. In this study, we applied both LEIS and DRS to examine how hydrogen binds to the Be(0001) surface. Our measurements were performed using an angle-resolved ion energy spectrometer (ARIES) to probe the surface with low energy ions (500 eV - 3 keV He{sup +} and Ne{sup +}). We were able to obtain a 'scattering maps' of the crystal surface, providing insight on how low energy ions are focused along open surface channels. Once we completed a characterization of the clean surface, we dosed the sample with atomic hydrogen using a heated tungsten capillary. A distinct signal associated with adsorbed hydrogen emerged that was consistent with hydrogen residing between atom rows. To aid in the interpretation of the experimental results, we developed a computational model to simulate ion scattering at grazing incidence. For this purpose, we incorporated a simplified surface model into the Kalypso molecular dynamics code. This approach allowed us to understand how the incident ions interacted with the surface hydrogen, providing confirmation of the preferred binding site.

This report summarizes the accomplishments of a Laboratory-Directed Research and Development (LDRD) project focused on developing and applying new x-ray spectroscopies to understand and improve electric charge transfer in electrochemical devices. Our approach studies the device materials as they function at elevated temperature and in the presence of sufficient gas to generate meaningful currents through the device. We developed hardware and methods to allow x-ray photoelectron spectroscopy to be applied under these conditions. We then showed that the approach can measure the local electric potentials of the materials, identify the chemical nature of the electrochemical intermediate reaction species and determine the chemical state of the active materials. When performed simultaneous to traditional impedance-based analysis, the approach provides an unprecedented characterization of an operating electrochemical system.