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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Significant reduction in the low-field magnetization of Nb 3 Sn superconducting strands using the internal oxidation APC approach

Nb 3 Sn superconductors are promising for building accelerator magnets for future energy-frontier circular colliders. A critical factor for this application is the low-field persistent-current magnetization because it leads to several critical issues: e.g. low-field instability (including flux jumps), hysteresis loss, and field errors in magnet bores. Suppression of low-field magnetization requires reduction of low-field critical current density (J c ) or effective subelement size (d eff ). However, reduction of deff of state-of-the-art Nb 3 Sn conductors—the restacked-rod-process (RRP ® ) type—below 40–50 μm without a pronounced decrease in high-field J c is difficult. On the other hand, the internal oxidation method which forms artificial pinning centers (APC) in Nb 3 Sn offers an alternative approach to reducing the low-field magnetization. Compared with a conventional Nb 3 Sn conductor whose flux pinning force versus field (F p –B) curve peaks at ~20% of its irreversibility field (B irr ), the F p –B curve peaks of APC conductors shift to higher fields due to the point pinning effect, leading to flattening of the J c –B curves. The goal of this paper is to quantitatively study how much the APC approach can reduce the low-field magnetization. Here we measured the J c –B curves of an RRP ® conductor and two APC conductors (reacted at 700 °C) from zero field to B irr using a high-field vibrating sample magnetometer. Here the results showed that the APC conductors have higher non-Cu J c at high fields (e.g. 32%–41% higher at 16 T) and simultaneously lower non-Cu Jc at low fields (e.g. 28%–34% lower at 1 T) compared with the RRP ® . This effect is due to a competition between their Nb3Sn layer fraction ratios and layer F p ratios. Suppose they reach the same 16 T non-Cu J c , then the 1 T non-Cu J c and magnetization of the APC conductors are only half or even less compared with the RRP ® conductor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

High critical current STAR ® wires with REBCO tapes by advanced MOCVD

RE–Ba–Cu–O (REBCO, RE = rare earth) symmetric tape round (STAR ® ) wires of 1.5–2.5 mm diameter have been fabricated with 4–12 strands of symmetric REBCO tape made by advanced metal organic chemical vapor deposition (MOCVD). 1.5 mm diameter STAR ® wires made with just four advanced MOCVD tape strands are able to sustain nearly the same critical current (I c ) as 2.5 mm diameter wires made with 12 commercial-grade tape strands. An I c of 1070 A, corresponding to an engineering current density (J e ) of 597 A mm –2 , has been demonstrated at 4.2 K, 30 T in 1.5 mm diameter, four-strand wire at a bend radius of 15 mm. This I c value exactly matches the Ic expected from the lift factor of the tape strands used in the wire. The 2.5 mm diameter STAR ® wires made with 12 advanced MOCVD tape strands exhibit an I c of 1075 A at 77 K, self-field and sustained currents of 2500–2750 A at 4.2 K, 30 T before burnout, corresponding to a J e greater than 500 A mm –2 . Finally, these results show that the cost of STAR ® wires can be substantially reduced using fewer tape strands of high-performance advanced MOCVD tapes and that the superior bend performance of STAR ® wires can be maintained, even using 12 strands of advanced MOCVD tapes with 4 μm thick REBCO films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Evolution of Bonding and Magnetism via Changes in Valence Electron Count in CuFe 2– x Co x Ge 2

A series of solid solutions, CuFe 2–x Co x Ge 2 (x = 0, 0.2, 0.4, 0.8, and 1.0), have been synthesized by arc-melting and characterized by powder X-ray and neutron diffraction, magnetic measurements, Mössbauer spectroscopy, and electronic band structure calculations. All compounds crystallize in the CuFe 2 Ge 2 structure type, which can be considered as a three-dimensional framework built of fused MGe6 octahedra and MGe 5 trigonal bipyramids (M = Fe and Co), with channels filled by rows of Cu atoms. As the Co content (x) increases, the unit cell volume decreases in an anisotropic fashion: the b and c lattice parameters decrease while the a parameter increases. The changes in all the parameters are nearly linear, thus following Vegard’s law. CuFe 2 Ge 2 exhibits two successive antiferromagnetic (AFM) orderings, corresponding to the formation of a commensurate AFM structure, followed by an incommensurate AFM structure observed at lower temperatures. Additionally, as the Co content increases, the AFM ordering temperature (TN) gradually decreases, and only one AFM transition is observed for x ≥ 0.2. The magnetic behavior of unsubstituted CuFe 2 Ge 2 was found to be sensitive to the preparation method. The temperature-dependent zero-field 57 Fe Mössbauer spectra reveal two hyperfine split components that evolve in agreement with the two consecutive AFM orderings observed in magnetic measurements. In contrast, the field-dependent spectra obtained for fields ≥ 2 T reveal a parallel arrangement of the moments associated with the two crystallographically unique metal sites. Electronic band structure calculations and chemical bonding analysis reveal a mix of strong M–M antibonding and non-bonding states at the Fermi level, in support of the overall AFM ordering observed in zero field. The substitution of Co for Fe reduces the population of the M–M antibonding states and the overall density of states at the Fermi level, thus suppressing the T N value.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

On the use of charged particles to characterize precipitation in irradiated reactor pressure vessel steels with a wide range of compositions

Nuclear reactor lifetimes may be limited by nano-scale Cu-Mn-Ni-Si precipitates (CRPs and MNSPs) that form under neutron irradiation (NI) of pressure vessel (RPV) steels, resulting in hardening and ductile to brittle transition temperature increases (embrittlement). Physical models of embrittlement must be based on characterization of precipitation as a function of the combination of metallurgical and irradiation variables. Here we focus on rapid and convenient charged particle irradiations (CPI) to both: a) compare to precipitates formed in NI; and, b) use CPI to efficiently explore precipitation in steels with a very wide range of compositions. Atom probe tomography (APT) comparisons show NI and CPI for similar bulk steel solute contents yield nearly the same precipitate compositions, albeit with some differences in their number density, size and volume fraction (f) dose (dpa) dependence. Yet, the overall precipitate evolutions are very similar. Advanced high Ni (>3 wt%) RPV steels, with superior unirradiated properties, were also investigated at high CPI dpa. For typical Mn contents, MNSPs have Ni 16 Mn 6 Si 7 or Ni 3 Mn 2 Si phase type compositions, with f values that are close to the equilibrium phase separated values. In contrast, in steels with very low Mn and high Ni, Ni 2-3 Si silicide phase type precipitate compositions are observed; and when Ni is low, the precipitate compositions are close to the MnSi phase field. Low Mn significantly reduces, but does not eliminate, precipitation in high Ni steels. A comparison of dispersed barrier model predictions with measured hardening data suggests that the Ni-Si dominated precipitates are weaker dislocation obstacles than the G phase type MNSPs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

CO 2 Hydrogenation to Methanol over Inverse ZrO 2 /Cu(111) Catalysts: The Fate of Methoxy under Dry and Wet Conditions

Understanding the surface chemistry of CH 3 O species is essential for the production of methanol by CO 2 hydrogenation over Cu-based heterogeneous catalysts, as it facilitates the rational design of more efficient conversion processes. Recent research has identified inverse ZrO 2 /Cu catalysts as highly active and selective systems for the transformation of CO 2 to methanol with a performance that can be better than that of commercial Cu/ZnO catalysts. Here, we employed synchrotron-based ambient pressure X-ray photoelectron spectroscopy (AP-XPS) and calculations based on density functional theory (DFT) to understand the fate of CH 3 O groups under dry and wet environments. AP-XPS spectra revealed that under CO 2 hydrogenation conditions, formate and methoxy are two key intermediates to produce methanol. Furthermore, there are three different types of reactive sites on the surface: One is active for methoxy adsorption, which is stable and responsible for the methanol synthesis; Another one transforms CO 2 into CO; and a third one is active for CO 2 and methoxy dissociation, leading to C and methane formation. The theoretical calculations indicate that CH 3 OH readily dissociates to CH 3 O species following a highly exothermic (ΔE = -20.99 kcal/mol) and barrierless process. The water produced by the reverse water-gas shift reaction (CO 2 + H 2 → H 2 O + CO) can prevent the decomposition of CH 3 O species. We discovered that by introducing a tiny amount of water vapor (2 × 10 -6 Torr) into the reaction chamber, the energy barrier for the reaction CH 3 O(ads) + H(ads) → CH 3 OH(gas) is dramatically reduced. AP-XPS and computational modelling showed that water is quite capable of extracting adsorbed methoxy to form gaseous methanol. With this in mind, one could boost the methanol selectivity by adding appropriate amounts of water or steam, which is an inexpensive and feasible solution for industrial operations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Path Integral Monte Carlo Simulations of Iron Plasmas (Final Technical Report)

This documents is the final technical report for our grant entitled "Path Integral Monte Carlo Simulations of Iron Plasmas" that focused on developing path integral Monte Carlo (PIMC) computer simulations. This techniques will be developed to study plasmas composed of heavier elements including iron and other third row elements. Equations of state (EOS) and transport properties will be derived in the regime of warm dense matter (WDM) and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory (DFT) has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 100,000 K, this method is not applicable at much higher temperature because the number of partially occupied electronic orbitals reaches intractably large numbers or the use of finite-temperature free energy functionals in orbital-free DFT introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it had commonly been assumed this method could only be applied to elements without core electrons, we showed that PIMC with free-particle nodes works well for first-row elements (PRL 108 (2012) 115502). Most recently, we extended the applicability range of all-electron PIMC to second-row elements by adopting localized nodal surfaces (PRL 115 (2015) 176403). To simulate third-row elements efficiently under WDM conditions, we propose a new method to remove core electrons by introducing pseudo-nodes. We explain our approach step by step and present preliminary results. We focus our method development on getting PIMC simulations of iron to work because of its fundamental importance for WDM and astrophysics. Then we move on to krypton and copper-doped beryllium, a ICF ablator material. We plan to continue working on key second-row material such as Na, Mg, MgO, Al, silica, and silicon-doped plastic ablators. Our collaborators at LLNL, will use our PIMC EOS data both as comparisons to existing semi-empirical, EOS-generating schemes, and as input for continuum radiation hydrodynamics simulations. We will establish an efficient pipeline from PIMC to macroscopic continuum studies of materials response. An emphasis will be placed on benchmarking such methods for plasmas of heavy elements at the very high temperatures (~100 eV) and low densities that are generated when Hohlraum radiation heats the ablator material in indirect drive laser experiments. Results from changes to the EOS will be of immeasurable importance to the designers at the National Ignition Facility (NIF) and at other facilities. Starting with our EOS of Cu-doped Be, our second collaborator at LLE, will perform real-time simulations of laser fusion experiments at the Omega laser and at the NIF to determine how sensitive the compression path depends on the ablator EOS. Since our collaborator also has experience in performing orbital-free DFT calculations, we propose to compare predictions from this method with PIMC results. In joint publications, we plan to analyze the accuracy of different free-energy functionals in order to understand why existing orbital-free DFT calculations do not predict compression peaks along the shock Hugoniot curve that we see with PIMC. The peaks are caused by the ionization of various electron shells. Their accurate characterization is important to compare with experimental results. We will break new ground by developing PIMC techniques that can simulate iron and all other third row elements in the plasma and WDM regimes. We introduce the concept of pseudo-nodes for the efficient treatment of the core-electrons. The EOS and transport properties will be derived and published online in the form of a new WDM database. Our PIMC EOS calculations will benchmark and possibly replace semi-analytical EOS tables like QEOS or SESAME, which will impact the hydrocode simulation community and will affect the design of NIF targets. Our PIMC results will help to improve the accuracy of orbital-free DFT simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

STRUCTURE AND PROPERTIES STUDY ON ENERGY MATERIALS: THERMOELECTRIC MATERIAL TETRAHEDRITE AND LITHIUM ION CONDUCTOR

Development of efficient energy materials is critical in order to ease the energy demand and reduce our dependence of fossil fuel. Thermoelectric materials are promising due to their capability of generating electrical power by recovering waste heat. The performance of thermoelectric materials is quantified by a dimensionless figure of merit zT, which depends on their properties such as electrical conductivity, Seebeck coefficient and thermal conductivity. Tetrahedrites, a copper antimony sulfosalt mineral, typified by Cu 12-x MxSb 4 S 13 , where M is a transition metal element such as Ni, Zn, Fe or Mn, have great potential for thermoelectric application due to their relatively high zT (close to 1 at 700 K), earth-abundance, environmental friendliness, favorable electrical properties, and most importantly intrinsic low lattice thermal conductivity (less than 1 W m -1 K -1 ) in wide temperature. In addition to energy recovery, reliable energy storage devices are also emerging to relieve the energy demand and improve the efficiency of consuming energy resources. Lithium-ion batteries are known to be reliable and successful electrochemical energy storage devices and appliable in various aspects, including laptops, smartphones and electrical vehicles. Lithium phosphorous oxynitride (LiPON) are widely used as thin-film solid-state electrolytes in Li-ion battery, which is the only demonstrated solid-state electrolyte that is quite stable in direct contact with Li metal at potentials from 0-5 V. However, the structure of LiPON, the effects of N doping, and the origin of its good electrochemical stability remains inconclusive. In this thesis, reliable modeling techniques accompanied with experimental tools, are applied to study the thermoelectric material tetrahedrite and the ionic conductor LiPON, in order to study their structural and dynamical properties. Accurate and efficient density-functional theory (DFT) and density-functional tight-binding (DFTB) methods, combined with molecular dynamics (MD) simulations are utilized in order to investigate the structures and properties of these energy materials. The incoherent and coherent atomic dynamics study of tetrahedrite Cu 10.5 NiZn 0.5 Sb 4 S 13 provides the origin of softening upon cooling by investigate the motion of Cu12e at different temperatures. The dynamic structure factors in the longitudinal and transverse direction will also be discussed. The Cu movement of Cu-rich tetrahedrite Cu 14 Sb 4 S 13 is revealed by Cu self-diffusivity, nuclear density map and “nudged elastic band” (NEB). Moreover, we investigate the effect of simulation cell size and basis sets on the DFT-based MD simulation results using tetrahedrite Cu1 0 Zn 2 Sb 4 S 13 thermoelectric as a model material, showing the advantage of larger cell by accessing smaller Q range. In addition, the low-temperature structural properties of Cu 12 Sb 4 S 13 is measured by neutron diffraction, which indicates that no cubic to tetragonal transition occurs at metal-semiconductor transition (MST) temperature. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and electrical thermal conductivity will also be investigated. DFTB method is implemented to study the structure and transport properties of Li 3 PO 4 and LiPON, while the exploration of N doping effect is included. Lastly, the LiPON/Li interphase will be revealed in order to study the origin of electrochemical stability.

Li, Junchao↗
DOE OSTI2026

Variation in supercurrent connectivity and vortex pinning of state-of-the-art pulsed laser deposited RE Ba 2 Cu 3 O 7- x coated conductors

REBa 2 Cu 3 O 7-x (REBCO, RE: rare earth) coated conductors (CCs) suffer from great critical current I c differences between different manufacturers, I c variations within individual manufacturers, and often significant lengthwise fluctuations. The understanding of such variations is complicated by the lack of a direct correlation between I c and the critical current density J c . In fact, although J c is the fundamental property determined by the local vortex pinning landscape, I c is often limited by variable current blocking mechanisms. An important practical complexity is commercial practices of performing J c and I c evaluations based on I c at 77 K and self-field (sf), where connectivity variation dominates over vortex pinning variations. However, at higher fields and lower temperatures, vortex pinning becomes more complex and highly variable, making predictions of I c and J c at arbitrary temperature T, magnetic field H, and field orientation θ, quite uncertain. To address some aspects of this problem, we conducted detailed spool-to-spool performance characterization on recently manufactured REBCO CCs. Despite J c (77 K, sf) varies by only ∼11%, J c (77 K, 1 T) of its minimum and maximum (for H//ab-plane) show variations of ∼21% and ∼32%, respectively. This emphasizes the shortcoming in using J c (77 K, sf) as parameter for evaluating even the low field performance. An even more remarkable spool-to-spool J c variation of ∼68% was observed at 20 K and 15 T for H//ab-plane. To identify the origin of such lack of reproducibility we performed microstructural characterizations, which revealed, within the REBCO layer, large variation in the density of copper oxide (CuO x ) particles ranging from 0.1 to 2 μm in size. We believe that they play a decisive role in reducing the effective cross-section of the REBCO layer by not simply blocking current themselves, but also by nucleating off-axis REBCO grains, whose misoriented grain boundaries adversely impact REBCO grain-to-grain connectivity. The REBCO growth associated with high density CuO x particles also leads to the more disordered spatial arrangement of BaHfO 3 precipitate arrays, which, when self-aligning along the ab-planes, generate stronger pinning enhancing J c (H//ab) at all temperatures. In this way, we established that variations of both connectivity and vortex pinning are thus directly coupled. Our results also explain why the so-called ‘lift-factor’, typically defined by the ratio between I c (T, H) and I c (77 K, sf), frequently turns out to be unreliable.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigating Local Carrier Dynamics in PERC Patterned CdTe Solar Cells

Remarkable progress has been achieved in CdTe photovoltaics (PVs) to further improve cell performance while reducing manufacturing costs. Researchers optimized the front contact that leads the short-circuit current density (J sc ) over 31mA/cm 2 (e.g., (Zn, Mg)O buffer layer and/or alloying CdTe with Se). Reese et al. reported an open-circuit voltage (V oc ) over 1 V with group-V doped single crystal, showing the feasibility of increasing V oc in CdTe PV that is fixed to less than 900 mV in most cases. Recent studies suggested that the V oc improvement in polycrystalline CdTe PVs requires well-passivated back contact. One possible strategy is to use CdMgTe alloy (E g > 1.8 eV), where the band-gap offset (ΔE CB ≈ 0.2 eV) reflects minority carrier electrons, thereby decreasing surface recombination. Another strategy is to utilize a stable Al 2 O 3 layer as an electron reflector; experimental works confirmed the improved performance with a conformal Al 2 O 3 layer. In this configuration, the precise control of Al 2 O 3 (≈1 nm) over the entire CdTe layer is essential because the J sc greatly depends on the tunneling current. While promising, both CdMgTe and Al 2 O 3 passivation on CdTe introduce unfavorable valence band offset that blocks the hole transport. Kephart et al. proposed a patterned passixc vation layer (≈ 20 nm Al 2 O 3 ) with point contacts (≈ 3 μm in diameter) that extract hole carriers. This configuration is similar to the passive emitter and rear contact (PERC) design that has been extensively studied in Si PVs. While remarkably high carrier lifetime and photoluminescence (> 10 X) were measured, consistent improvement in V oc and efficiency in this CdTe PERC were not yet observed. At this time, it is unclear how the surface potential is distributed in the presence of patterned Al 2 O 3 reflectors and how this additional field impacts the PV performance for Cu-doped and group-V doped CdTe PERC devices. To tackle this challenge, we develop robust nanofabrication and characterization platform to study CdTe PERC devices consisting of a patterned Al 2 O 3 layer on CdSe( 1-x )Te x (Cu-doped, GrV-doped; x = 0 to 1; CST). First Solar supplies high-quality CST materials. The dark and light I-Vs under 1-sun illumination are extracted for a series of each set of devices. We perform quantitative and qualitative PV analysis for a series of Cu-doped and Gr-V doped PERC devices, showing notably different V oc changes for GrV-doped compared to Cu-doped PERC devices. This project attempts to produce individual contacts on single grains and grain boundaries to measure lateral transport. As a model system, we use a CdSe( 1-x )Te x film on glass prepared by a colossal grain growth (CGG) technique at National Renewable Research Laboratories (NREL). Our preliminary results confirm that intergranular transport is hindered by the electrical barrier formed near grain boundaries. The PERC fabrication and the lateral transport measurement platform developed in this project can easily be applied to other types of advanced CdSe( 1-x )Te x architectures to better understand local photocarrier transport, in turn, providing the fundamental knowledge to improve the performance of CdTe PVs.

14 SOLAR ENERGY↗
DOE OSTI2020

STRUCTURE AND PROPERTIES STUDY ON ENERGY MATERIALS: THERMOELECTRIC MATERIAL TETRAHEDRITE AND LITHIUM ION CONDUCTOR LiPON

Development of efficient energy materials is critical in order to ease the energy demand and reduce our dependence of fossil fuel. Thermoelectric materials are promising due to their capability of generating electrical power by recovering waste heat. The performance of thermoelectric materials is quantified by a dimensionless figure of merit zT, which depends on their properties such as electrical conductivity, Seebeck coefficient and thermal conductivity. Tetrahedrites, a copper antimony sulfosalt mineral, typified by Cu12-xMxSb4S13, where M is a transition metal element such as Ni, Zn, Fe or Mn, have great potential for thermoelectric application due to their relatively high zT (close to 1 at 700 K), earth-abundance, environmental friendliness, favorable electrical properties, and most importantly intrinsic low lattice thermal conductivity (less than 1 W m-1 K-1) in wide temperature. In addition to energy recovery, reliable energy storage devices are also emerging to relieve the energy demand and improve the efficiency of consuming energy resources. Lithium-ion batteries are known to be reliable and successful electrochemical energy storage devices and appliable in various aspects, including laptops, smartphones and electrical vehicles. Lithium phosphorous oxynitride (LiPON) are widely used as thin-film solid-state electrolytes in Li-ion battery, which is the only demonstrated solid-state electrolyte that is quite stable in direct contact with Li metal at potentials from 0-5 V. However, the structure of LiPON, the effects of N doping, and the origin of its good electrochemical stability remains inconclusive.In this thesis, reliable modeling techniques accompanied with experimental tools, are applied to study the thermoelectric material tetrahedrite and the ionic conductor LiPON, in order to study their structural and dynamical properties. Accurate and efficient density-functional theory (DFT) and density-functional tight-binding (DFTB) methods, combined with molecular dynamics (MD) simulations are utilized in order to investigate the structures and properties of these energy materials. The incoherent and coherent atomic dynamics study of tetrahedrite Cu10.5NiZn0.5Sb4S13 provides the origin of softening upon cooling by investigate the motion of Cu12e at different temperatures. The dynamic structure factors in the longitudinal and transverse direction will also be discussed. The Cu movement of Cu-rich tetrahedrite Cu14Sb4S13 is revealed by Cu self-diffusivity, nuclear density map and "nudged elastic band" (NEB). Moreover, we investigate the effect of simulation cell size and basis sets on the DFT-based MD simulation results using tetrahedrite Cu10Zn2Sb4S13 thermoelectric as a model material, showing the advantage of larger cell by accessing smaller Q range. In addition, the low-temperature structural properties of Cu12Sb4S13 is measured by neutron diffraction, which indicates that no cubic to tetragonal transition occurs at metal-semiconductor transition (MST) temperature. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and electrical thermal conductivity will also be investigated. DFTB method is implemented to study the structure and transport properties of Li3PO4 and LiPON, while the exploration of N doping effect is included. Lastly, the LiPON/Li interphase will be revealed in order to study the origin of electrochemical stability

25 ENERGY STORAGE↗
DOE OSTI2022

Microstructural Characterization of the Second High Fluence Baffle-Former Bolt Retrieved from a Westinghouse Two-loop Downflow Type PWR

As one of the pressurized water reactor (PWR) internal components, baffle-former bolts (BFBs) are subjected to significant mechanical stress and neutron irradiation from the reactor core during the plant operation. Over the long operation period, these conditions lead to potential degradation and reduced load-carrying capacity of the bolts. In support of evaluating long-term operational performance of materials used in core internal components, the Oak Ridge National Laboratory (ORNL), through the Department of Energy (DOE), Light Water Reactor Sustainability (LWRS) Program, Materials Research Pathway (MRP) has harvested two high fluence BFBs from a commercial Westinghouse two-loop downflow type PWR. The two bolts of interest, i.e. bolts # 4412 and 4416, were withdrawn from service in 2011 as part of a preventative replacement plan. No identification of cracking or potential damage was found for these bolts during their removal in 2011. However, the bolts required a lower torque for removal from the baffle structure than the original torque specified during installation. Irradiation displacement damage levels in the bolts range from 15 to 41 displacements per atom. The goal of this project is to perform detailed microstructural and mechanical property characterization of BFBs following in-service exposures. The information from these bolts will be integral to the LWRS program initiatives in evaluating end of life microstructure and properties. Furthermore, valuable data will be obtained that can be incorporated into model predictions of long-term irradiation behavior and compared to results obtained in high flux experimental reactor conditions. In this report, we present our latest study in FY22 on microstructural characterizations of the second high fluence baffle-former bolt, i.e., bolt # 4412. Analytical electron microscopy and atom probe tomography characterization were performed. The radiation-induced defects in the material add to the large wealth of knowledge for neutron-induced defects in 304/316 grades of stainless steels, specifically for radiation-induced precipitation after high fluence commercial PWR irradiation. The main findings are summarized as follows: 1) The cavity size was considerably larger in the bolt thread section than in the bolt head, with the bolt thread section having a bimodal distribution of cavities greater than ~6 nm in diameter and less than ~3 nm in diameter. The bolt head only had the small-sized cavities. In addition, there was a denuded zone of large cavities near grain boundaries in the thread section of the bolt. 2) Radiation-induced precipitation in the BFB #4412 was highly complex, with the volume fraction, size, and number density of Ni/Si and Cu-rich precipitates depending strongly on the radiation temperature/dose. In many cases, co-precipitates of adjoined clusters were found with Ni/Si-rich precipitates sandwiched between Cu-rich clusters and Mo/Cr/P-rich clusters. 3) Solute segregation out of solution was highest for most solutes in the thread section of the bolt #4412 with the exception of Cu, which experienced more separation out of solution into Curich clusters in the bolt head section. This highlights the difference in the mechanisms for precipitation of Ni/Si clusters, which have the Ni 3 Si phase composition, and precipitation of Cu-rich clusters. 4) There appear to be multiple simultaneous influences that affect the microstructural variation along the length of the bolt that overcomes the ~2X difference in irradiation dose between the bolt head and the bolt thread. The irradiation temperature, thermal/fast neutron ratio variation, potential strain gradient, and exposure to PWR coolant water that each section of the bolt sees may have more influence on the microstructural evolution than the total irradiation dose. The bolt thread and shank, with higher temperature, higher relative fast neutron flux, higher strain, and exposure to coolant but lower dose, underwent more enhanced cavity formation, precipitation, and solute segregation than the bolt head section.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Low-Temperature Direct Oxidation of Propane to Propylene Oxide Using Supported Subnanometer Cu Clusters

Propylene oxide, a key commodity of the chemical industry for a wide range of consumer products, is synthesized through sequential propane dehydrogenation and epoxidation reactions. However, the lack of a direct catalytic route from propane to propylene oxide reduces efficiency and represents a major challenge for catalysis science. Herein, we report the discovery of a highly active and selective catalyst, made of alumina-supported subnanometer copper clusters, which can directly convert propane to propylene oxide at temperatures as low as 150 °C. Moreover, at higher temperatures, on the same catalysts, the selectivity is switched to propylene. Accompanying theoretical calculations indicate that partially oxidized and/or hydroxylated clusters have low activation energies for both propane dehydrogenation and propylene epoxidation pathways, enabling direct conversion with very high selectivity for propylene oxide. The discovery of a low-temperature catalyst that can convert propane directly to propylene oxide provides an important opportunity for the development of energy-efficient and economic catalysts for this industrially critical process. Similarly, when operating at higher temperatures, these catalysts are posed as potent oxidative dehydrogenation catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Advanced sorbents for modular oxygen production for REMS gasifiers

Under a DOE funded effort, Thermosolv LLC has been developing a sorbent-based oxygen production technology for gasification and oxy-combustion applications. The sorbents utilize oxygen-storage properties of certain perovskites to (1) selectively adsorb oxygen at moderate temperature from compressed air and (2) release the adsorbed oxygen into a vacuum or a sweep gas such as CO2 and/or steam. Through cyclic operations of multiple sorbent beds such a process can be made continuous. Pressure drop across the sorbent bed and other similar design considerations dictate that the sorbent be in the form of a high surface-area-to-volume pellet and yet still possess sufficient crush strength and integrity. Process efficiency is determined by the sorption and desorption kinetics and sorbent capacity. Typical process involves cycle times in the order of 100 seconds, a time too short to fully utilize the full volume of the sorbent and the sorption capacity of the sorbent pellets. As a part of this project, Thermosolv LLC undertook the development of oxygen sorbents as a high-surface area supported sorbent on a light-weight inert support to (1) reduce the cost, (2) increase the productivity, and (3) reduce the overall weight of the reactor. Using a previously developed perovskite (LSCF 1991) with its well-characterized performance, composite sorbent pellets each consisting of an inert core coated by a thin layer of the functional perovskite material were produced. Several low-density, inexpensive inert solids supports in the 1/8”-1/4” size were selected to keep the pressure drop across the sorbent bed in the acceptable range. A number of commercial technologies including spray coating, dip coating, incipient impregnation of porous substrate followed by thermal annealing at various temperatures and duration were employed and tested to produce robust composite supported sorbent pellets. A sense of optimum coating thickness was developed by testing sorbent pellets of various increasing diameter pellets. LSCF-1991extrudates ranging in size from 1/32” to 3/16” were tested in a TGA and in a fixed-bed pressure swing test set-up for sorption/desorption cycles of interest. The data show that for the operational conditions of interest the coating thickness for a supported sorbent pellet needs to be approximately 1/32” (about 0.8 mm). Subsequent work thereby concentrated on developing composite pellets of various substrates, shapes and sizes with coating layer of about this size range. Candidate support materials were chosen based on cost, inertness, mechanical strength, thermal expansion and chemical stability with sorbent material, and in a size range to give an acceptable pressure drop in fixed-bad reactor configurations. Coating application methods used for application of the sorbent onto the support included precipitation, spray coating and dip coating from sorbent slurries and sol gels. For all coated supports where we could successfully apply a uniform coating of desired thickness with an acceptable handling performance in terms of exfoliation, TGA-based cyclic sorption/desorption testing was performed to determine cycling capacity of oxygen. Among nearly twenty different support materials tested, best adhesion performance was obtained from stainless saddle supports. In the bench-scale fixed-bad tests stainless steel saddle support composite pellets with a coating thickness in the 0.6 mm or so range, the composite sorbent pellet performance approached up to 95% of that of the 2 mm parent material pellets. In a parallel approach to reducing the cost of the sorbent, alternate sorbent formulations replacing/reducing the amount of cobalt in the LSCF family were also investigated. Successful formulations that could match the performance of LSCF 1991 were identified based on TGA cyclic tests as LSCF 1919 and LSF 1910. In the range of operational envelop of cycle times and other relevant process operating conditions, the reduced Co formulations showed comparable performance in the bench-scale fixed-bad cyclic operations. As a part of this project, we also attempted substitution of La and Sr with Ca and Ba, and Co with Mn, Ni and Cu with little success, but the overall project goal of reducing sorbent cost in terms of raw material and manufacturing expenses was successful.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Overview of Wendelstein 7-X high-performance operation

The Wendelstein 7-X (W7-X) stellarator has completed two consecutive experimental campaigns OP 2.2 (Sep.-Dec. 2024) and OP 2.3 (Feb.-May 2025) under a new operational strategy enabling more than one year of uninterrupted device availability. This approach, supported by exceptionally high subsystem reliability, allowed sustained high-efficiency plasma operations with up to 80–100 discharges per day across a broad range of magnetic configurations. Several key technical upgrades-most notably the first operation of a 1.5 MW class steady-state gyrotron, a new steady-state pellet injector, and advanced real-time feedback control systems significantly enhanced heating, fueling, and plasma control capabilities. Together, these improvements enabled major advances in long-pulse performance, high-β operation, and confinement optimization. Long-pulse discharges achieved 1.8 GJ of injected energy under fully detached divertor conditions, while reduced-field scenarios facilitated record volume-averaged β values approaching 3%. High-performance plasmas with centrally peaked density profiles, created via neutral beam injection (NBI) or sustained pellet fueling, demonstrated strongly reduced turbulent transport and stellarator-record fusion triple products. Complementary studies of power exhaust and divertor heat loads revealed the role of scrape-off-layer drift physics in shaping strike-line patterns under attached conditions. Together, the results from OP 2.2 and OP 2.3 significantly expand the operational space of W7-X and strengthen its role as a leading platform for steady-state stellarator research and reactor-relevant plasma scenarios.

Wendelstein 7-X↗