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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Structural investigations of La 0.6 Sr 0.4 FeO 3-δ under reducing conditions: kinetic and thermodynamic limitations for phase transformations and iron exsolution phenomena

The crystal structure changes and iron exsolution behavior of a series of oxygen-deficient lanthanum strontium ferrite (La 0.6 Sr 0.4 FeO 3-δ , LSF) samples under various inert and reducing conditions up to a maximum temperature of 873 K have been investigated to understand the role of oxygen and iron deficiencies in both processes. Iron exsolution occurs in reductive environments at higher temperatures, leading to the formation of Fe rods or particles at the surface. Utilizing multiple ex situ and in situ methods (in situ X-ray diffraction (XRD), in situ thermogravimetric analysis (TGA), and scanning X-ray absorption near-edge spectroscopy (XANES)), the thermodynamic and kinetic limitations are accordingly assessed. Prior to the iron exsolution, the perovskite undergoes a nonlinear shift of the diffraction peaks to smaller 2θ angles, which can be attributed to a rhombohedral-to-cubic (R$\overline{3}$c to Pm$\overline{3}$m) structural transition. In reducing atmospheres, the cubic structure is stabilized upon cooling to room temperature, whereas the transition is suppressed under oxidizing conditions. This suggests that an accumulation of oxygen vacancies in the lattice stabilize the cubic phase. The exsolution itself is shown to exhibit a diffusion-limited Avrami-like behavior, where the transport of iron to the Fe-depleted surface-near region is the rate-limiting step.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Analysis of Phase Transformation Studies in Solute Addition Alloys

Components serving in a nuclear reactor plant must withstand a very harsh environment including extended time at elevated temperatures, neutron irradiation, stress, and/or corrosive media. The many modes of degradation are complex and very depending on material and service locations. However, understanding and managing materials degradation is paramount for the continued safe and reliable operation of nuclear power plants. For the reactor core and primary systems, several key areas have been identified. Thermomechanical considerations such as aging and fatigue must be examined. Irradiation-induced processes must also be considered for higher fluences under the life extension consideration of the current light water reactors (LWRs), which particularly includes the influence of radiation-induced segregation (RIS), swelling, and precipitation on component hardening and embrittlement. Corrosion takes many forms within the reactor core, although irradiation-assisted stress corrosion cracking (IASCC) and primary water stress corrosion cracking (PWSCC) are of high interest in extended life scenarios. Research in these areas can build upon other ongoing programs in the LWR industry as well as other reactor materials programs (such as fusion and fast reactors) to help resolve these issues for extended LWR life. Type 304 and 316 stainless steels are classic structural materials used in LWRs. A set of well designed type 304 and 316 variants by changing the amount of a single solute element were irradiated using the BOR-60 fast breeder reactor at ~320°C in Russia. This set of alloy samples has been used in this task to characterize detailed microstructural evolution and measure magnetic phase, swelling and hardness. This report summarizes the detailed microstructural results, characterized using conventional and scanning transmission electron microscopy (CTEM/STEM) and energy dispersive X-ray spectroscopy (EDS), and the newly developed model of strength factor for estimating radiation hardening. The results provide invaluable insights into understanding degradation mechanisms of key components and assists in the prediction of the life of similar materials and the base knowledge required to develop advanced radiation resistant alloys. The effect of solute elements on microstructural evolution under neutron irradiation is explored. The approximate correlation between microstructure changes and radiation hardening is established. The major results and implications are discussed below.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Pressure-induced phase transformations in Nb 2 O 5 from ab initio molecular dynamics simulations

Here, the equations of state for the H-, L- and T-Nb 2 O 5 polymorphs were investigated with density functional theory. The shock Hugoniot curves were predicted from ab initio molecular dynamics simulations along 300–2500 K isotherms. Enthalpies derived from simulations at 300 K show that the H → L transition occurs at 6.2 GPa, in agreement with the measured value of ~5.9 GPa, and is more favorable than the H → T transition. Pressure-induced amorphization (PIA) of L-Nb 2 O 5 is in the range ~18-25 GPa, consistent with experiments reporting PIA above 21.4 GPa. The simulated PIA of T-Nb 2 O 5 between ~16 and 26 GPa reproduces PIA observed above 19.2 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theoretical assessments of Pd–PdO phase transformation and its impacts on H 2 O 2 synthesis and decomposition pathways

The direct synthesis of H 2 O 2 from O 2 and H 2 provides a green pathway to produce H 2 O 2 , a popular industrial oxidant. Here, in this study, we theoretically investigate the effects of Pd oxidation states, coordination environments, and particle sizes on primary H 2 O 2 selectivities, assessed by calculating the ratio of rate constants for the formation of H 2 O 2 (via OOH* reduction; k O–H ) and the decomposition of OOH* (via O–O cleavage; k O–O ). For Pd metals, the k O–H /k O–O ratio decreased from 10 -4 for Pd(111) to 10 -10 for the Pd 13 cluster at 300 K, indicating poorer H 2 O 2 selectivity as Pd particle size decreases and low primary selectivities for H 2 O 2 overall. As the oxygen chemical potential increases and metals form surface and bulk oxides, the perturbation of Pd–Pd ensemble sites by lattice O atoms results in selectivities that become dramatically higher than unity. For instance, at 300 K, the k O–H /k O–O ratio increases significantly from 10 -4 to 10 9 to 10 16 as Pd(111) oxidizes to Pd 5 O 4 /Pd(111) and to PdO(100), respectively. In contrast, such selectivity enhancements are not observed for surface and bulk oxides that persistently contain rows of more metallic, undercoordinated Pd–Pd ensemble sites, such as PdO(101)/Pd(100) and PdO(101). These Pd–Pd ensembles are also absent when smaller Pd nanoparticles fully oxidize, indicating that smaller PdO clusters can be more selective for H 2 O 2 synthesis. These trends for primary H 2 O 2 selectivities were found to inversely correlate with trends for H 2 O 2 decomposition rates via O–O bond cleavage, demonstrating that catalysts with high primary H 2 O 2 selectivity can also hinder H 2 O 2 decomposition. Ab initio thermodynamic calculations are used to estimate the thermodynamically favored phase among Pd, PdO/Pd and PdO in O 2 , H 2 O 2 /H 2 O, and O 2 /H 2 environments. These results are combined to show that smaller Pd nanoparticles are more prone to be oxidized at lower oxygen chemical potentials, upon which they become more selective than larger Pd particles for H 2 O 2 synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Complete Phase Transformation of Ir Nanowire Network into Defect-Rich Oxide Catalyst for High-Performance PEM Water Electrolysis

Iridium-based catalysts remain the most reliable option for the oxygen evolution reaction (OER) in proton exchange membrane water electrolyzers (PEMWEs). However, their high cost and limited performance represent critical barriers to the commercialization of this green hydrogen production technology. Herein, we report the creation of a metallic Ir nanowire network (IrNWN), which exhibits superior OER performance through its in-situ transition into an oxide structure with high intrinsic activity. At a low loading of 0.25 mgIr/cm2 in PEMWEs, IrNWN achieved a current density of 3.13 A/cm2 at a cell voltage of 1.8 V, outperforming the commercial Ir-based catalyst and surpassing the Department of Energy (DOE) 2026 technical target. Moreover, the high activity of IrNWN was maintained for 900 hours in a durability test at 2 A/cm2, showing a low degradation rate of 0.042 mV/hour. Structural analysis of the electrochemically oxidized IrNWN revealed the presence of mixed Ir oxidation states and a high density of surface terminal oxygen groups (μ1-O), which contributed to a reduced energy barrier for the rate-determining O-O coupling step.

oxygen evolution reaction↗