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  1. This work integrates in-situ neutron diffraction and crystal plasticity finite element modeling to study the kinematic stability of retained austenite in high carbon bearing steels. The presence of a kinematically metastable retained austenite in bearing steels can significantly affect the macro-mechanical and micro-mechanical material response. Mechanical characterization of metastable austenite is a critical component in accurately capturing the micro-mechanical behavior under typical application loads. Traditional mechanical characterization techniques are unable to discretely quantify the micro-mechanical response of the austenite, and as a result, the computational predictions rely heavily on trial and error or qualitative descriptions of the austenite phase. Inmore » order to overcome this, in the present work, we use in-situ neutron diffraction of a uniaxial tension test of an A485 Grade 1 bearing steel specimen. The mechanical response determined from the neutron diffraction analysis was incorporated into a hybrid crystal plasticity finite element model that accounts for the martensite's crystal plasticity and the stress-assisted transformation from austenite to martensite in bearing steels. Here, the modeling response was used to estimate the single crystal elastic constants of the austenite and martensite phases. Finally, the results show that using in-situ neutron diffraction, coupled with a crystal plasticity model, can successfully predict both the micro-mechanical and macro-mechanical responses of bearing steels while accounting for the martensitic transformation of the retained austenite.« less
  2. The ultrafast dynamics of nonradiative recombination at dangling bond defects is elucidated by nanoscale multireferenceab initiomolecular dynamics simulations.
  3. Transition metal sulfides are promising high capacity anodes for sodium-ion batteries in terms of the conversion reaction with multiple alkali metal ions. Nonetheless, some inherent challenges such as sluggish sodium ion diffusion kinetics, large volume change, and poor cycle stability limit their implementation. Addressing these issues necessitates a comprehensive understanding the complex sodium ion storage mechanism particularly at the initial cycle. Here, taking nickel subsulfide as a model material, we reveal the complicated conversion reaction mechanism upon the first cycle by combining in operando 2D transmission X-ray microscopy with X-ray absorption spectroscopy, ex-situ 3D nano-tomography, high-energy X-ray diffraction and electrochemicalmore » impedance spectroscopy. This study demonstrates that the microstructure evolution, inherent slow sodium ions diffusion kinetics, and slow ion mobility at the two-phase interface contribute to the high irreversible capacity upon the first cycle. Finally, such understandings are critical for developing the conversion reaction materials with the desired electrochemical activity and stability.« less
  4. This paper discusses liquid-fuel molten salt reactors, how they will operate under normal, transient, and accident conditions, and the results of an expert elicitation to determine the corresponding neutronic phenomena important to understanding their behavior. Identifying these phenomena will enable the U.S. Nuclear Regulatory Commission (NRC) to develop or identify modeling functionalities and tools required to carry out confirmatory analyses that examine the validity and accuracy of applicants’ calculations and help determine the margin of safety in plant design. NRC frequently does an expert elicitation using a Phenomena Identification and Ranking Table (PIRT) to identify and evaluate the state ofmore » knowledge of important modeling phenomena. However, few details about the design of these reactors and the sequence of events during accidents are known, so the process used was considered a preliminary PIRT. A panel met to define phenomena that would need to be modeled and considered the impact/importance of each phenomenon with respect to specific figures-of-merit (FoMs) (e.g., power distribution, fluence, kinetics parameters and reactivity). Each FoM reflected a potential impact on radionuclide release or loss of a barrier to release. The panel considered what the path forward might be with respect to being able to model the phenomenon in a simulation code. Results are explained for both thermal and fast spectrum designs.« less
  5. This paper discusses liquid-fuel molten salt reactors, how they will operate under normal, transient, and accident conditions, and the results of an expert elicitation to determine the corresponding thermalhydraulic phenomena important to understanding their behavior. Identifying these phenomena will enable the U.S. Nuclear Regulatory Commission (NRC) to develop or identify modeling functionalities and tools required to carry out confirmatory analyses that examine the validity and accuracy of an applicant’s calculations and help determine the margin of safety in plant design. NRC frequently does an expert elicitation using a Phenomena Identification and Ranking Table (PIRT) to identify and evaluate the statemore » of knowledge of important modeling phenomena. However, few details about the design of these reactors and the sequence of events during accidents are known, so the process used was considered a preliminary PIRT. A panel met to define phenomena that would need to be modeled and considered the impact/importance of each phenomenon with respect to specific figures-of-merit (FoMs) (e.g., salt temperature, velocity, and composition). Each FoM reflected a potential impact on radionuclide release or loss of a barrier to release. The panel considered what the path forward might be with respect to being able to model the phenomenon in a simulation code. Results are explained for both thermal and fast spectrum designs.« less
  6. We investigate deformation and damage of a Zr-based bulk metallic glass (BMG) and its Ta particle-reinforced composite (MGMC) under impact loading, as well as quasi-static tension for comparison. Yield strength, spall strength, and damage accumulation rate are obtained from free-surface velocity histories, and MGMC appears to be more damage-resistant. Scanning electron microscopy, electron back scattering diffraction and x-ray computed tomography, are utilized for characterizing microstructures, which show features consistent with macroscopic measurements. Different damage and fracture modes are observed for BMG and MGMC. Multiple well-defined spall planes are observed in BMG, while isolated and scattered cracking around reinforced particles dominatesmore » fracture of MGMC. Particle–matrix interface serves as the source and barrier to crack nucleation and propagation under both quasi-static and impact loading. Finally, deformation twinning and grain refinement play a key role in plastic deformation during shock loading but not in quasi-static loading. In addition, 3D cup-cone structures are resolved in BMG, but not in MGMC due to its heterogeneous stress field.« less
  7. Energy efficiency is a key performance indicator for battery storage systems. A detailed electro-thermal model of a stationary lithium-ion battery system is developed and an evaluation of its energy efficiency is conducted. The model offers a holistic approach to calculating conversion losses and auxiliary power consumption. Sub-models for battery rack, power electronics, thermal management as well as the control and monitoring components are developed and coupled to a comprehensive model. The simulation is parametrized based on a prototype 192 kWh system using lithium iron phosphate batteries connected to the low voltage grid. The key loss mechanisms are identified, thoroughly analyzedmore » and modeled. Generic profiles featuring various system operation modes are evaluated to show the characteristics of stationary battery systems. Typically the losses in the power electronics outweigh the losses in the battery at low power operating points. The auxiliary power consumption dominates for low system utilization rates. For estimation of real-world performance, the grid applications Primary Control Reserve, Secondary Control Reserve and the storage of surplus photovoltaic power are evaluated. Conversion round-trip efficiency is in the range of 70-80%. Finally, overall system efficiency, which also considers system power consumption, is 8-13 percentage points lower for Primary Control Reserve and the photovoltaic-battery application. However, for Secondary Control Reserve, the total round-trip efficiency is found to be extremely low at 23% due to the low energy throughput of this application type.« less
  8. Solid-state laser gain media based on the garnet structure with two spatially distinct but optically contiguous regions have been fabricated. Transparent gain media comprised of a central core of Y 2.97Nd 0.03Al 5.00O 12.00 (Nd:YAG) and an undoped cladding region of Y 3Al 5O 12 (YAG) were fabricated by direct ink write and transparent ceramic processing. Direct ink write (DIW) was employed to form the green body, offering a general route to preparing functionally structured solid-state laser gain media. Lastly, fully-dense transparent optical ceramics in a “top hat” geometry with YAG/Nd:YAG have been fabricated by DIW methods with optical scattermore » at 1064 nm of <3%/cm.« less
  9. Unveiling the correlation among electrical performance, elemental distribution, and defects at the microscale is crucial for the understanding and improvement of the overall solar cell performance. While this is true in general for solar cells with polycrystalline absorber layers, it is particularly critical for defect engineering of the complex quaternary CuIn xGa 1-xSe 2 (CIGS) material system. Studying these relationships under standard ambient conditions can provide important insights but does not provide input on the behavior of the cell under real operating conditions. In this contribution, we take a close look at the complex temperature dependence of defects and voltagemore » in CIGS at the microscale. We have developed correlative X-raymicroscopymethods and adapted them for temperature-dependent measurements of the locally generated voltage and elemental compositions at the microscale. We have applied these techniques to industrial CIGS solar cells covering temperatures from room temperature up to 100 degrees C. Finally, we find underperforming areas spanning multiple grains that do not correlate with the elemental distribution of major absorber constituents. However, we demonstrate that low-performing areas perform better at higher temperatures relative to the high-performing areas.« less
  10. A ternary Ag/ZrO2/SiO2 catalyst system was studied for the single-step conversion of ethanol to butadiene by varying the catalyst composition (Ag, Ir, or Pt metal component, Ag/ZrO2 loading, and choice of SiO2 support) and operating conditions (space velocity and feed gas composition). Exceptional catalytic performance was achieved over a 1%Ag/4%ZrO2/SiO2-SBA-16 catalyst leading to 99% conversion and 71% butadiene selectivity while operating under mild conditions (325ºC, 1 atm, 0.23 hr-1). Several classes of silica (i.e., silica gels, fumed silicas, meoporous silicas) were evaluated as support, and SBA-16 was found to be the most promising. The nature of the SiO2 support wasmore » found to have a strong influence on both conversion and selectivity. Higher SiO2 catalyst surface areas lead to greater conversion due to increased Ag dispersion thus accelerating the initial ethanol dehydrogenation reaction. By independently varying Ag and ZrO2 loading, Ag was found to be the main component affecting ethanol conversion. Butadiene selectivity varied depending on the concentration of ZrO2 and acidic characteristics of the SiO2 support. A direct relationship between butadiene selectivity and concentration of Lewis acid sites was evidenced. Also, adding H2 to the feed had little effect on conversion while improving catalytic stability, however, selectivity to butadiene was decreased. Finally, catalyst regenerability was successfully demonstrated for several cycles.« less
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