Materials Data on Ag3SI3 by Materials Project
(AgI)3S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three silver iodide molecules.
36 MATERIALS SCIENCE↗
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Materials Data on La2AgAs3 by Materials Project
(LaAs)2AgAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule, two lanthanum arsenide molecules, and one silver molecule.
36 MATERIALS SCIENCE↗
Materials Data on K5Ag(S2O3)3 by Materials Project
K5(SO3)3AgS(S)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen sulfide molecules, four silver bisulfide molecules, and one K5(SO3)3 framework. In the K5(SO3)3 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.42 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.32 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Ga5Ag13 by Materials Project
Ag13Ga5 is zeta silver zinc-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to six Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.09 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.04 Å. There are a spread of Ag–Ga bond distances ranging from 2.76–2.84 Å. In the third Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.10 Å. There are one shorter (2.70 Å) and one longer (2.79 Å) Ag–Ga bond lengths. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.74–2.84 Å. In the fifth Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.90–3.05 Å. There are one shorter (2.70 Å) and one longer (2.76 Å) Ag–Ga bond lengths. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. Both Ag–Ag bond lengths are 3.01 Å. There are a spread of Ag–Ga bond distances ranging from 2.73–2.87 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. Both Ag–Ag bond lengths are 2.97 Å. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the eighth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.82 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.73–2.83 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.84 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.71–2.82 Å. In the tenth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.73–2.84 Å. In the eleventh Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.83 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.72–2.85 Å. In the twelfth Ag site, Ag is bonded in a 12-coordinate geometry to four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the thirteenth Ag site, Ag is bonded in a 11-coordinate geometry to eleven Ag atoms. Both Ag–Ag bond lengths are 2.97 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms.
36 MATERIALS SCIENCE↗
Materials Data on Tb2AgSb3 by Materials Project
(TbSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two TbSb clusters. In each TbSb cluster, Tb3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Tb–Sb bond length is 2.64 Å. Sb+2.33- is bonded in a single-bond geometry to one Tb3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Cs2TaAgF6 by Materials Project
(Cs)2AgTaF6 is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four cesium molecules, two silver molecules, and two TaF6 clusters. In each TaF6 cluster, Ta3+ is bonded in an octahedral geometry to six F1- atoms. All Ta–F bond lengths are 1.93 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on La2AgSb3 by Materials Project
(LaSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two LaSb clusters. In each LaSb cluster, La3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The La–Sb bond length is 2.73 Å. Sb+2.33- is bonded in a single-bond geometry to one La3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on AgI by Materials Project
AgI is alpha carbon monoxide-like structured and crystallizes in the hexagonal P6mm space group. The structure is zero-dimensional and consists of one silver iodide molecule. Ag1+ is bonded in a single-bond geometry to one I1- atom. The Ag–I bond length is 2.56 Å. I1- is bonded in a single-bond geometry to one Ag1+ atom.
36 MATERIALS SCIENCE↗
Materials Data on La2AgSb3 by Materials Project
(LaSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two LaSb clusters. In each LaSb cluster, La3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The La–Sb bond length is 2.70 Å. Sb+2.33- is bonded in a single-bond geometry to one La3+ atom.
36 MATERIALS SCIENCE↗
Further Support of the Development of Advanced Multilayer Optics Coatings for X-Ray Imaging
The Smithsonian Astrophysical Observatory (SAO) is working with Lawrence Livermore National Laboratory (LLNL) to develop Wolter-I optics for x-ray imaging applications at energies of 15-50 keV and above for National Nuclear Security Administration (NNSA) facilities. SAO work includes R&D on advanced multilayer coatings as well as fabrication and testing of Wolter multilayer coated optics. It also includes delivery of custom 3.05-meter focal length Wolter optics with response at energies of interest to Sandia National Laboratories and LLNL. The optics are fabricated using an electroform nickel replication technique which has been used to fabricate optics for X-ray astronomy satellites over the past two decades. This technique starts with a figured, polished mandrel from which the optics are replicated. To carry this technique over to fabricate optics for NNSA facilities, several additional barriers had to be overcome to deposit multilayer coatings on integral optics with radii as small as 25 mm. These breakthroughs allow fabrication of optics which meet the spatial and spectral specifications required by NNSA facilities. During this present contract period SAO delivered four custom optics to LLNL with spectral response at or near the Kα line of silver, 22.16 keV.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Low-Cost, Efficient and Durable High Temperature Wireless Sensors by Direct Write Additive Manufacturing for Application in Fossil Energy Systems
In-situ monitoring of physical parameters in fossil energy (FE) systems is challenging because of their high operating temperatures and oxidizing environments. This research aims utilize Aerosol Jet (AJ) nanoparticle printing, an advanced additive manufacturing method, to fabricate high temperature sensors for FE applications. Sensor films were fabricated by the AJ printing method with an excellent control over film microstructure and properties, in addition to creating less waste. Printing of six different materials, namely, silver (Ag), nickel (Ni), nickel-chromium (NiCr) alloy, copper (Cu), copper-nickel (CuNi), and carbon nanotubes (CNTs) was carried out for their evaluation of as sensor films. The films were then characterized using impedance spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), x-ray diffraction (XRD), and x-ray photoelectron spectroscopy (XPS). Film microstructure was correlated with the sensor electrical and mechanical behavior at different temperatures (24-500 °C) and frequencies (0.02 - 300 kHz). This knowledge was then used to fabricate, test, and characterize strain and temperature sensors for high temperature applications. The strain sensors were shown to have a very low thermal strain up to 500 °C and a 57% higher gauge factor compared to the commercially available counterparts. This enhance performance was attributed to the inherent porosity in the sensor films that allowed the films to exhibit a metamaterial-like behavior when deformed. The AJ printed temperature sensors were shown to have the highest Seebeck coefficient amongst all the film-based temperature sensors. In addition, fundamental aspects of crystal structure and phase transformations in Ba(Fe0.7Ta0.3)O3-δ (BFTO), a high temperature sensor material, was investigated along with 3D printed antennas that can transmit sensor signals at high temperatures. Two PhD students, one from first generation college-going underrepresented minority community (URM), two postdoctoral fellows, and several masters and undergraduate students were supported by this award. This work opens up the possibility of realizing low-cost high-performance sensor devices using advanced manufacturing techniques for high temperature FE applications.
20 FOSSIL-FUELED POWER PLANTS↗
Beryllium (Be) Handbook
Beryllium (Be), atomic number 4, is a silver gray metal of low density (1.85g/cm 3 ), moderately high melting point (1289°C), and quite good stability in the atmosphere. Favorable mechanical properties, particularly specific stiffness (elastic modulus/density), have resulted in a number of weight-critical structural applications. Other notable properties of beryllium include good dimensional stability, high specific heat and extremely high transparency to X-radiation. The nuclear properties of beryllium include a high neutron scattering cross section (6 barns for thermal neutrons) and a low neutron absorption cross section (0.009 barns for thermal neutrons) making it a good choice for a neutron reflector. The (n, 2n) reaction in beryllium also makes it suitable for a neutron multiplier.
36 MATERIALS SCIENCE↗
Using Raman scattering to study reacting gas flow over a catalyst
l present a series of computational methods for analyzing and correcting Raman scattering from a reacting gas flow. My work focused on the laser diagnostic measurements of formaldehyde production over a silver catalyst, specifically the Raman spectroscopy component. This technique offers a non-intrusive, in situ way to measure the coupling between the gas phase and surface activity of a catalytic reaction at relevant industrial conditions. This report outlines the steps followed for correcting the non-idealities in the data due to both the detection optics and scattering mechanics. By implementing such refinement steps, l can generate an accurate 2D spatial map of the temperature profile, number densities for major species, and relative consumption of reactants throughout the reactor cell.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of NO x and Water Variations on Iodine Loading of AgZ
Reprocessing of used nuclear fuel will result in the release of several volatile radionuclides that need to be removed from facility off-gas streams before their release to the environment. Iodine, one of these radionuclides, is expected to be primarily released in the dissolver off-gas stream as iodine (I 2 ) or methyl iodide (CH 3 I). Sorbents that target I 2 and CH 3 I removal from the DOG stream will need to adsorb iodine under elevated temperatures and in the presence of water vapor and nitrogen oxides (NO x ). Previous studies examining the adsorption of CH 3 I and I 2 in the presence of NO x gases by silver-exchanged mordenite (AgZ), a zeolite mineral considered for use in this application, have resulted in slightly inconsistent conclusions.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Comparison of Extended and Accelerated VOG Tests
The reprocessing of used nuclear fuel would release volatile radionuclides into the off-gas streams of a processing plant, including ¹²⁹I. The dissolver off-gas and more dilute vessel off-gas streams (VOG) must both be targeted when mitigating ¹²⁹I environmental release because each contains some amount of iodine. Iodine-129 will likely be found as elemental iodine (I₂) and methyl iodide (CH₃I) in these off-gas streams. Reduced silver-exchanged mordenite (AgZ or Ag⁰Z) has been investigated as a potential sorbent for iodine abatement and is studied here under prototypic VOG conditions. Because of the relatively low iodine abundance and high flow rates of the VOG, total iodine concentrations are expected to be in the parts per billion range. Thus, VOG experiments need to run for extended durations at low concentrations to reach sorbent saturation. Because the sorbent will be exposed to oxidizing gas streams for extended periods of time, aging effects and sorbent degradation need to be considered when designing a sorbent-based abatement system. Three sets of experiments were performed with the aim of determining how the adsorption of iodine by AgZ is affected by differing test durations and gas compositions. The first tested the capacity of sorbent aged for 8 months under a humid air stream. The second tested differences in sorbent capacity and mass transfer zone (MTZ) length during high-concentration (1200 ppb v ) CH₃I loading in a humid nitrogen gas (N₂) stream and a humid air gas stream over 28 days. The third tested sorbent capacity and MTZ length during low concentration (< 200 ppb v ) CH₃I and I₂ loading in a humid air stream over 9 months. The results of these tests suggest that AgZ capacity drops by ~50% after 1 month of aging, by ~60% after 2 months of aging, and then does not continue to decrease significantly at up to 8 months of aging. One-month aging tests that compared N₂ and air as the gas stream diluent resulted in similar maximum loading capacities and overall loading curves, indicating that the effects of aging cannot be mitigated by avoiding air as the balance gas. The 9-month extended VOG tests did not result in clear sorbent saturation at the inlet, but it can be inferred using an assumption of a maximum capacity of 45 mg I/g AgZ. Applying this assumption, then the MTZ of CH₃I is 12.8 cm, and the MTZ of I₂ is 12.4 cm. These results are similar to previous tests. Comparisons to tests completed at Idaho National Laboratory suggest that the CH₃I MTZ may be dependent on concentration. Future work should re-evaluate the design of the VOG iodine capture system with this updated data and should seek to understand fundamental characteristics of CH₃I adsorption by AgZ, such as the effect of concentration, gas velocity, and gas composition.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
AGR-2 Loose Particle Heating Tests in the Furnace for Irradiated TRISO Testing
A furnace system was developed to thermally expose individual tristructural-isotropic (TRISO) coated particles to expand upon established postirradiation examination (PIE) safety testing that is used to explore particle failures and fission product release from compacts. Two systems were installed in the Irradiated Fuels Examination Facility (IFEL) at Oak Ridge National Laboratory (ORNL). The targeted design was intended to be simple and flexible to allow a range in conditions to be explored. Initial inert atmosphere testing indicated the presence of particle failures, so modifications to the testing approach were implemented to improve the furnace operation. Ultimately, burnback particles were analyzed to provide a direct measurement of fission product release, thus avoiding the complications from integral release that were observed during whole compact testing. Particles were exposed to temperatures ranging 1,150–1,300°C for up to 1,500 h and 1,600°C up to 500 h. No indication of uniform release of fission products such as 106 Ru, 125 Sb, or 154 Eu was observed, however, indication of particle dependent 154 Eu release was suggested for select particles. Exploration of 110m Ag release was limited to 1,150°C and 1,300°C up to 500 h. The analysis indicated that there was nonuniform release of 110m Ag and supports a possible bimodal temperature dependence on silver release.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Comparative Life Cycle Analysis of Scalable Single-Junction and Tandem Perovskite Solar Cell (PSC) Systems
Efficient, low-cost solar cells based upon perovskites have the potential to transform the US and global energy portfolio and improve energy security if they can be manufactured in an environmentally sustainable manner. However, previous life cycle analyses (LCA) of perovskite solar cells (PSC) used lab recipes to project the environmental impact of industrial PSC production – using materials and processes that may not be representative of industrial productions due to high material waste and complex synthesis – and such studies were limited to a few single-junction technologies. Thus, the goal of this project was threefold: a) to review the most promising for industrial production single-junction and tandem PSC technologies, b) to build life-cycle materials inventories that reflect scalable production of these technologies, and c) to conduct comprehensive life-cycle analysis of these technologies and compare their environmental impact with those of established commercial technologies. In response, this project identified challenges for fabrication transitioning from laboratory to sustainable industrial production, developed life-cycle inventory (LCI) data for scaling to industrial production four promising single-junction and three tandem PSC systems and produced life-cycle-investigations using, as metrics, a complete spectrum of energy, environmental and ecological impact indicators. Special focus was given to the use of lead, silver and indium in PSC. The project used the Life Cycle Assessment (LCA) methodology as standardized by the Society of Environmental Toxicology and Chemistry (SETAC), ISO standards 14040 and 14044, and the International Energy Agency PVPS Task 12 LCA guidelines. LCA allows the calculation of a number of energy and environmental and impact categories, including energy cumulative energy demand (CED), global warming potential (GWP), human toxicity potential (HTP), eco-toxicity potential (ETP), abiotic resource depletion potential (ADP), acidification potential (AP), ozone depletion potential (ODP), photochemical oxidation potential (POP), eutrophication potential (EP). In addition to those, we calculated the Energy Pay-Back Time (EPBT) and the Energy Return On Investment (EROI). We provide LCA impacts for complete perovskite PV systems – including balance of system components – installed at three irradiation levels and considering reference and future potential module efficiencies. Finally, a sensitivity analysis on perovskite lifetime has been performed, considering 10, 20 and 30 years. Contribution analysis of the impacts of each material and layer of PSC shows, that the use of Pb in metalorganic PSC does not result in significant environmental impacts as the major contributions to environmental indicators arise from the use of Ag and encapsulation materials. Solution-based PSC manufacturing was found to be less impactful to the environment than vapor-based fabrication, and roll-to-roll (RtR) printing uses less energy and generates the lowest emissions. PSC produced with RtR manufacturing could reach the same Energy Return on Energy Investment (EROI) as that of crystalline-Si PV within 12 years of life, whereas the most energy demanding spray coating on rigid substrates, would require a 20-yr life to match the EROI of 30-yr lasting silicon PV. This work lays the foundation for sustainability investigations in a comparative context of large-scale production and deployment of PSC. The results of this project have the potential to have a significant impact on the future of PV manufacturing, by providing industry, policy-makers, and academia with insights necessary to choose which, if any, lead-based solar cell life cycles are environmentally sustainable.
14 SOLAR ENERGY↗
Iodine Waste Form Corrosion: PNNL Summary Testing Report
A test method to correlate the laboratory corrosion behavior of iodine-containing waste forms (IWFs) to a conceptual long-term corrosion models is required. Several candidate methods have been evaluated previously, and each method presents unique challenges and limitations. Dynamic leach tests have emerged as the preferred candidate test method to evaluate IWFs and parameterize an eventual long-term corrosion model. This report was prepared in support of this effort to define the test suite to evaluate the corrosion of IWFs, with the goal of defining and parameterizing a conceptual long-term corrosion model. A review was presented highlighting the high degree of variability between the IWF corrosion data that is available in the literature and the need for a standardized test suite. The targeted test suite is composed of a single interval screening test, a dynamic leach test, and post-test solid characterization of the monolithic IWF samples. The data presented serves two purposes: to expand the range of IWFs evaluated with the test suite to assess method variability and to further understand the corrosion of IWFs to best inform conceptual long-term corrosion model development. A series of IWF types were included in the testing, including hot isostatically pressed Ag-mordenite, silver functionalized silica-based aerogels, iodosodalites (hot isostatic pressing, sintered, glass bonded ceramic), iodoapatite, tellurite glass and glass composite materials.
42 ENGINEERING↗