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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

First principles study of the structural, electronic, and optical properties of Sn 2+ -doped ZnO–P 2 O 5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]

The atomic-structural, electronic, and optical properties of Sn-doped ZnO–P 2 O 5 glasses are examined using combined semi-empirical and density functional theory calculations. From model structures for two different ZnO–P 2 O 5 glass compositions, it is found that these glasses consist of nearly ideal tetrahedral PO 4 unit and largely distorted ZnO 4 and ZnO 5 units. The concentration of ZnO 5 units is calculated to increase and exceed that of ZnO 4 as the amount of ZnO in the glass is increased. Also, the concentration of terminal oxygen atoms shared by two Zn neighbors is largely increased for 70ZnO:30P 2 O 5 (70:30) glass compared to 60:40 glass, which can be rationalized by electrostatic bond strength calculations. Regarding medium-range order, calculations show that Q 1 and Q 2 structures (where Q n refers to structures containing n bridging oxygen atoms on PO 4 tetrahedra) are dominant for the 60:40 glass, while Q 0 and Q 1 prevail for the 70:30 glass, in good agreement with experimental observations. For the Sn-doped ZnO–P 2 O 5 glass, various Sn coordination geometries are found, with trigonal pyramidal SnO 3 and largely distorted pyramidal SnO 4 configurations being dominant and a small fraction of two-fold and five-fold coordinated Sn configurations also present. From combined cluster and glass model calculations, two-fold coordinated Sn are found to exhibit slightly smaller optical transition energy than three-fold and four-fold coordinated Sn. However, local variations in coordination structures throughout the glass likely result in a broad singlet transition (S 0 →S 1 ) around 5.4 eV for all the different Sn configurations. Finally, a triplet transition (S 0 →T 1 ) driven by spin-orbit coupling can occur around 4.5 – 4.8 eV, but the magnitude of this transition is predicted to be much smaller than the spin-allowed singlet transition.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Cold crucible induction melter studies for making glass ceramic waste forms: A feasibility assessment

Glass ceramics are being developed to immobilize fission products, separated from used nuclear fuel by aqueous reprocessing, into a stable waste form suitable for disposal in a geological repository. This work documents the glass ceramic formulation at bench scale and for a scaled melter test performed in a pilot-scale (approximately 1/4 scale) cold crucible induction melter (CCIM). Melt viscosity, electrical conductivity, and crystallization behavior upon cooling were measured on a small set of compositions to select a formulation for melter testing. Property measurements also identified a temperature range for melter operation and cooling profiles necessary to crystallize the targeted phases in the waste form. Bench scale and melter run results successfully demonstrate the processability of the glass ceramic using the CCIM melter technology.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

In situ TEM study of G-phase precipitates under heavy ion irradiation in CF8 cast austenitic stainless steel

Thermally-aged cast austenitic stainless steels (CASS) CF8 was irradiated with 1 MeV Kr ions at 300, 350 and 400°C to 1.88x10^15 ions/cm2 (~3 dpa) at the IVEM-Tandem Facility at the Argonne National Laboratory. Before irradiation, the distribution of G-phase precipitates in the ferrite showed strong spatial variations, and both their size and density were affected by the ferrite-austenite phase boundary and presence of M23C6 carbides. Under 300°C irradiation, in-situ TEM observation showed G-phase precipitates were relatively unchanged in the vicinity of the phase boundary M23C6 carbides, while the density of G-phase precipitates increased with increasing dose within the ferrite matrix. Coarsening of G-phase precipitates was observed in the vicinity of phase boundary M23C6 carbides at 350°C and 400°C.

Duplex stainless steel↗
DOE OSTI2016

In-air and pressurized water reactor environment fatigue experiments of 316 stainless steel to study the effect of environment on cyclic hardening

Argonne National Laboratory (ANL), under the sponsorship of Department of Energy’s Light Water Reactor Sustainability (LWRS) program, is trying to develop a mechanistic approach for more accurate life estimation of LWR components. In this context, ANL has conducted many fatigue experiments under different test and environment conditions on type 316 stainless steel (316SS) material which is widely used in the US reactors. Contrary to the conventional S~N curve based empirical fatigue life estimation approach, the aim of the present DOE sponsored work is to develop an understanding of the material ageing issues more mechanistically (e.g. time dependent hardening and softening) under different test and environmental conditions. Better mechanistic understanding will help develop computer-based advanced modeling tools to better extrapolate stress-strain evolution of reactor components under multi-axial stress states and hence help predict their fatigue life more accurately. In this paper (part-I) the fatigue experiments under different test and environment conditions and related stress-strain results for 316 SS are discussed. In a second paper (part-II) the related evolutionary cyclic plasticity material modeling techniques and results are discussed.

Cyclic plasticity material modeling↗
DOE OSTI2016

High energy X-ray diffraction study of the relationship between the macroscopic mechanical properties and microstructure of irradiated HT-9 steel

Samples harvested from an HT-9 fuel test assembly (ACO-3) irradiated for six years in the Fast Flux Test Facility (FFTF) reaching 2–147 dpa at 382–504°C were deformed in-situ while collecting high-energy X-ray diffraction data to monitor microstructure evolution. With the initiation of plastic deformation, all samples exhibited a clear load transfer from the ferrite matrix to carbide particulate. This behavior was confirmed by modeling of the control material. The evolution of dislocation density in the material as a result of deformation was characterized through full pattern line profile analysis. The dislocation densities increased substantially after deformation, the level of dislocation evolution observed was highly dependent upon the irradiation temperature of the sample. The differences in both the yield and hardening behavior between samples irradiated at higher and lower temperatures suggest the existence of a transition in tensile behavior at an irradiation temperature near 420°C dividing regions of distinct damage effects.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Density functional theory study of the point defect energetics in y- LiAlO2, Li2ZrO3 and Li2TiO3 materials

The defect energetics in y-LiAlO2, Li2 TiO3, and Li2ZrO3 materials used in tritium-producing burnable absorber rods and fusion solid breeder applications was investigated using density functional theory calculations. A comprehensive analysis of the charged defects was performed for cation and anion vacancies, interstitials, antisite defects, and 3H interstitial and substitutional defects to understand the defect structures at different charge states and their stability as a function of the electron chemical potential across the electronic band gap of crystals at operating temperature and oxygen partial pressure conditions. Through investigation of the local bonding configurations and projected electronic density of states of the 3H related charged defects, including 3H interstitial (3Hint), 3Hint bound with an oxygen interstitial, and substitutional 3H defects on the Li, O, and M (M¼ Al, Ti, and Zr) sites (3HLi, 3HO, and 3HM), the 3H states of these defects were distinguished, i.e. triton (3Hþ), neutral 3H (3H0), and tritide (3H-). The two stable 3H related defects under the Li2O-LiOH rich condition at T ¼ 1000 K, between P(O2) ¼ 10^-5 and 10^-25 atm were found to be 3H interstitial (3Hint) with charge of þ1 and neutral 3HLi (substitutional 3H on the Li site) in g-LiAlO2, Li2ZrO3, and Li2TiO3 materials. For Li2TiO3, the stability of the 3HO with charge of þ1 and 3HM with charge of 3 becomes comparable to that of 3Hint atm at P(O2) ¼ 1025 atm. Overall, our results indicate the energy cost to form the stable 3H defect species (3Hint with charge of þ1 and neutral 3HLi) in g-LiAlO2 material are higher than those of Li2TiO3 and Li2ZrO3 materials at T ¼ 1000 K, between P(O2) ¼ 10^-5 and 10^-25 atm. Interactions between the point defects and the 3H species as a function of the electron chemical potential across the band gap of the materials were also examined. All the three materials exhibit strong interactions between the 3Hint and the O vacancy, Li vacancy, and O interstitial defects with the strongest interactions found in the case of y-LiAlO2 phase, indicating a higher tendency to trap 3H at such point defects in y-LiAlO2.

Charged defect analysis, Tritium-producing burnabl↗
DOE OSTI2020

Theoretical study of the electronic, thermodynamic, and thermo-conductive properties of y-LiAlO2 with 6Li isotope substitutions for tritium production

Lithium aluminate has attracted researchers’ interests due to its wide applications. The structural, electronic, optical, lattice phonon thermodynamic, and thermo-conductive properties of ?-LiAlO2 with 6Li-isotope substitution are investigated by density functional theory and lattice phonon dynamics. The calculated results show that ?-LiAlO2 possesses a wide band-gap of 4.63 eV. The valence band is mainly formed by p orbitals of Li, O, and Al. The calculated lattice thermal conductivity of ?-LiAlO2 is found to be in good agreement over a wide range of temperatures with the available experimental data. The calculated dielectric matrix shows anisotropic behavior along z and x (or y) axes. Due to the wide band-gap, the optical conductivity of ?-LiAlO2 is mainly contributed from the electron hopping between valence-conduction bands. Substitution of 7Li with 6Li isotope in ?-LiAlO2 leads to observable differences in the lattice phonon frequencies at higher frequencies (>8THz) and to slight changes in corresponding thermal conductivity and the infrared and Raman spectra which are in good agreement with the measured data. The relevance of these properties for tritium production through 6Li absorbing neutron in nuclear reactors is discussed.

ab initio thermodynamics, ?-LiAlO2 and 6Li-isotope↗