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DOE OSTI2022

Revisit the VEC criterion in high entropy alloys (HEAs) with high-throughput ab initio calculations: A case study with Al-Co-Cr-Fe-Ni system

Valence electron concentration (VEC) was treated as a useful parameter to predict the stability of solid solution phases. However, the available experimental data to support this criterion is far from enough. In the current study, the high-throughput ab initio modeling is applied to investigate the relative stability of FCC and BCC single crystals of the Al-Co-Cr-Fe-Ni high entropy alloys (HEAs) by using the special quasi-random structure (SQS) approach. Furthermore, the predictions start with pure elements of the Al-Co-Cr-Fe-Ni system and are continued with binaries, ternaries, and quaternary compositions, which come up with 180 compositions (360 structures). After that, the reliability of the VEC criterion is testified. The results show that the VEC criterion not only works for the stable structure but also works effectively for metastable structure when both FCC and BCC are not thermodynamic stable. However, it is found that the old VEC criterion proposed by Guo et al. fails to work effectively for compositions containing high concentrations of light-weight metals such as Al at VEC<5. To solve this problem, the present work proposes a new VEC rule to define the stability of FCC and BCC structures at the ground state. With the implementation of the new VEC rule, the effectiveness of the VEC rule (EVEC) of both FCC and BCC structures is enhanced, especially for pure elements and binary compositions, indicating that this rule does not only work effectively for multicomponent systems but also works for low-order systems.

36 MATERIALS SCIENCE↗

NASA NTRS1972

Relativistic stellar stability: An empirical approach

The PPN formalism which encompasses the post-Newtonian limit of nearly every metric theory of gravity is used to analyze stellar stability. This analysis enables one to infer, for any given gravitation theory, the extent to which post-Newtonian effects induce instabilities in white dwarfs, in neutron stars, and in supermassive stars. It also reveals the extent to which our current empirical knowledge of post-Newtonian gravity (based on solar-system experiments) actually guarantees that relativistic instabilities exist. In particular, it shows that: (1) for conservative theories of gravity, current solar-system experiments guarantee that the critical adiabatic index, for the stability of stars against radial pulsations exceeds the Newtonian value of 4/3 and (2) for nonconservative theories, current experiments do not permit any firm conclusion about the sign of the critical adiabatic index, and (3) in the PPN approximation to every metric theory, the standard Schwarzschild criterion for convection is valid.

Ni, W.↗

NASA NTRS2004

Searching for an Acidic Aquifer in the Rio Tinto Basin: First Geobiology Results of MARTE Project

Among the conceivable modern habitats to be explored for searching life on Mars are those potentially developed underground. Subsurface habitats are currently environments that, under certain physicochemical circumstances, have high thermal and hydrochemical stability [1, 2]. In planets like Mars lacking an atmospheric shield, such systems are obviously protected against radiation, which strongly alters the structure of biological macromolecules. Low porosity but fractured aquifers currently emplaced inside ancient volcano/sedimentary and hydrothermal systems act as excellent habitats [3] due to its thermal and geochemical properties. In these aquifers the temperature is controlled by a thermal balance between conduction and advection processes, which are driven by the rock composition, geological structure, water turnover of aquifers and heat generation from geothermal processes or chemical reactions [4]. Moreover, microbial communities based on chemolithotrophy can obtain energy by the oxidation of metallic ores that are currently associated to these environments. Such a community core may sustain a trophic web composed of non-autotrophic forms like heterotrophic bacteria, fungi and protozoa.

Fernandez-Remolar, D. C.↗

DOE OSTI2020

Multimodal Analysis of Reaction Pathways of Cathode Materials for Lithium Ion Batteries

Conversion mechanism in lithium ion batteries provides higher capacity than intercalation mechanism since multiple numbers of electrons and lithium ions are associated. However, poor cycling stability, large voltage hysteresis, and low energy efficiency have been great challenges of conversion reaction. To address those issues, conversion-type electrode materials have been reformed via doping or substituting other elements. For example, iron fluorides (FeF 2 , FeF 3 ) have modified as iron oxyfluorides (FeF 1-x O x ), showing enhanced long-term stability. Furthermore, co-substituted (both anion and cation substituted) Fe 0.9 Co 0.1 OF (FeCoOF) was demonstrated excellent cycling stability. (capacity of 350 mAh g -1 at a current of 500 mA g -1 for 1000 cycles). Substituting anion and cation in iron fluoride has been suggested as an effective method to achieve better reversibility but understanding of lithiation reactions in co-substituted FeCoOF is not clear. This work takes advantage of ex-situ/ in-situ synchrotron X-ray based techniques and transmission electron microscopy to elucidate structural changes with lithium ion, which may provide fundamental insights into modifying conversion-type materials. Figure 1 presents discharge-charge curves and pair distribution function patterns acquired at each potential. As lithium ions were inserted, structural changes were noticed both at short-range and long-range. However, long-range ordering was nearly maintained even at 1 V, indicating absence of conversion reaction. Figure 2 shows lithiation induced structural evolution of a single FeCoOF nanorod observed in real time. As lithiation proceeds, the width of nanorods shows a stepwise increase, particularly A in figure 2d, which may indicate multiple steps of lithiation occur. Considering that conversion reaction takes place around 2 V in FeF 3 , co-substitution Co and O into iron fluoride may change thermodynamic features of lithiation reactions by lowering the initiation potential for conversion reaction. Instead, phase transformations occur at long-range order, which may help maintaining structural integrity during operation, eventually, achieving cycling stability.

25 ENERGY STORAGE↗

DOE OSTI2025

Quantification of the REE 3+ aqua ions and chloride species in aqueous fluids by in situ Raman spectroscopy using perturbations of the water band

Acidic NaCl-rich aqueous fluids play a crucial role in forming hydrothermal rare earth elements (REE) mineral deposits. Aqueous REE mobility is mostly controlled by the stabilities of REE 3+ and REE chloride species. Our current knowledge of REE speciation is based on solubility data, thermodynamic models and in situ spectroscopic measurements, sometimes coupled with molecular simulations. Here, in this study, we investigate Nd and Yb speciation in pH2 Cl-bearing solutions at 25 °C and 0.1 MPa with variable Cl/REE ratios using Raman Spectroscopy in solutions with 0.1 to 0.6 mol/kg NdCl 3 or YbCl 3 and 0.2 to 3.2 mol/kg NaCl. Due to the challenges in resolving the REE-Cl band, we developed a new method using the water vibrational mode and multivariate curve resolution (MCR) analysis. The Raman spectra for the vibrational band of water (2700 to 3900 cm –1 ) were collected at 25 °C and fitted by three Gaussian sub-peaks, then quantified using MCR analysis to de-convolute the water band into bulk H 2 O and the perturbations caused by of Cl – , REE 3+ , and REE chloride species. REE speciation based on the perturbations of the water band indicates that REE 3+ aqua ions dominate acidic solutions at 25 °C, but up to ~20 mol% YbCl 2+ forms at high YbCl 3 concentrations. The new method is promising for quantifying in situ speciation of the REE 3+ aqua ions and REE chloride species in aqueous fluids while providing information on the hydration of ions. This method improves our molecular level understanding of REE aqueous species stability and their role in REE mobilization during fluid-rock interaction.

58 GEOSCIENCES↗

NASA NTRS1986

Effects of anomalous transport on the potentials of discrete auroral arcs

The evolution of U-shaped double layers in discrete auroral arcs occurs much faster than the global current in the arc flux tube can be redistributed. For asymptotic stability of the arc on MHD time scales, this implies that local transport mechanisms are required to charge the nearly field-aligned flanks of the equipotential structure over an extended region along the magnetic field. The diversion of the uniform upstream current provides a constraint which limits the double-layer potential.

Smith, R. A.↗

DOE OSTI2024

Operational Analytics Studies for ATLAS Distributed Computing: Data Popularity Forecast and Utilization of the WLCG Centers

Operational analytics is the direction of research related to the analysis of the current state of computing processes and the prediction of future states in order to anticipate imbalances and take timely measures to stabilize a complex system. There are two relevant areas in ATLAS Distributed Computing that are currently the focus of studies: user physics analysis including the forecast of popularity of data samples among users, and evaluating WLCG centers for their readiness to process user analysis payloads. Studying these areas is challenging due to the complexity involved, as it requires a comprehensive understanding of numerous boundary conditions typically found in large-scale distributed computing infrastructures. Forecasts of data popularity are problematic without the categorization of user tasks by their types (data transformation or physics analysis), which do not always appear on the surface but may induce noise, which introduces significant distortions for predictive analysis. Evaluating the WLCG resources by their analysis workloads is also a challenging task as it is necessary to find a balance between the workload of the resource, its performance, the waiting time for jobs on it, as well as the volume of jobs that it processes. This is especially difficult in a heterogeneous computing environment, where legacy resources are used along with modern high-performance machines. We will look at these areas of research in detail and discuss what tools and methods are used in our work, demonstrating results already obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

End of (3rd) Month Progress Report - PhD Committee

For the months of (May-August), the focus has been to: ● Comply and attend all mandatory LLNL training(s). ● Practice & gain experience, using a 3D printer for direct-ink writing application. ● Construct & Test Cu-Si anodes for battery application: - Si nanoparticles (<100 nm) is alloyed within a Cu-based current collector, via direct-ink writing. - Tuning the overall architecture of the current collector (to accommodate the volume expansion of Si more efficiently/ stabilize its kinetics - of active Si loss). - Based on the following designed configurations: tape-casted, 2D (spiral-square), and 3D (spiral-square/ zig-zag) structures; utilizing commercial-based Cu paste. - Fabricated (half-cell) coin-cells are currently cycling long-term. ● Synthesize new Cu-Si paste, to further tune the rheology properties, for further comparison with commercial Cu-based paste.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS1986

The effect of beam-driven return current instability on solar hard X-ray bursts

The problem of electrostatic wave generation by a return current driven by a small area electron beam during solar hard X-ray bursts is discussed. The marginal stability method is used to solve numerically the electron and ion heating equations for a prescribed beam current evolution. When ion-acoustic waves are considered, the method appears satisfactory and, following an initial phase of Coulomb resistivity in which T sub e/T sub i rise, predicts a rapid heating of substantial plasma volumes by anomalous ohmic dissipation. This hot plasma emits so much thermal bremsstrahlung that, contrary to previous expectations, the unstable beam-plasma system actually emits more hard X-rays than does the beam in the purely collisional thick target regime relevant to larger injection areas. Inclusion of ion-cyclotron waves results in ion-acoustic wave onset at lower T sub e/T sub i and a marginal stability treatment yields unphysical results.

Cromwell, D.↗

DOE OSTI2023

Accelerating Manufacturing of Powder-Processed Strong, Lightweight and Thermally Stable Bulk Nanocrystalline Al Alloys via Engineered Interface States

The overarching goal of this program is to develop an integrated materials by design framework enabling a simple, scalable, and efficient manufacturing route for thermally stable nanocrystalline Al-based alloys with high specific strength over a range of service temperatures. The central scientific principle underpinning this program is the elucidation, and ultimately implementation in novel alloy design, of unique interfacial structures and chemistries driven by segregation in multi-component systems that give rise to unprecedented processability and properties. This program targeted nanocrystalline Al-based ternary alloys produced by mechanical alloying of powders followed by compaction and sintering with hot pressing, which are inherently scalable and inexpensive manufacturing routes, but when applied to nanocrystalline alloys are usually plagued by low density and/or poor retention of the intended nanostructures during processing. This program successfully demonstrated manufacturing of a bulk (>1 cm 3 ) nanocrystalline Al-based alloy with a combination of thermal stability, high temperature strength retention, and specific strength that exceeds the current-state-of-the-art of Al alloys. It is anticipated that the greatest technological impact will occur by demonstration of rapid and scalable manufacturing of bulk nanocrystalline Al alloys with exceptional thermal stability and mechanical performance, thus enabling increased energy efficiency in high performance power generation systems via: (i) replacement of existing components with lightweight Al-based alloys and (ii) increasing operating temperatures with property retention. The program focused on the development of a simple and efficient manufacturing route for thermally stable nanocrystalline Al-based alloys with high specific strength over a range of service temperatures. The program is expected to have direct impact on scalable and economic manufacturing of bulk nanocrystalline alloys. This program profited from the recent discovery by the project team of segregation-driven amorphous intergranular films in nanocrystalline metallic alloys that can be kinetically frozen-in at sub-solidus temperatures. These interfacial states (also known as amorphous complexions) comprise a large fraction of the total material in nanocrystalline alloys and are responsible for two beneficial characteristics that anchor the proposed work: (1) activated sintering leading to high density and (2) retained nanostructures leading to high strengths that approach a substantial fraction of the theoretical limit. More specifically, these engineered interfaces led to a three-fold benefit: (i) high-throughput materials processing with low energy budget and cost, (ii) exceptional thermal stability, and (iii) high specific strength at both room temperature and intermediate temperatures experienced during service.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2003

The Langley Stability and Transition Analysis Code (LASTRAC) : LST, Linear and Nonlinear PSE for 2-D, Axisymmetric, and Infinite Swept Wing Boundary Layers

During the past two decades, our understanding of laminar-turbulent transition flow physics has advanced significantly owing to, in a large part, the NASA program support such as the National Aerospace Plane (NASP), High-speed Civil Transport (HSCT), and Advanced Subsonic Technology (AST). Experimental, theoretical, as well as computational efforts on various issues such as receptivity and linear and nonlinear evolution of instability waves take part in broadening our knowledge base for this intricate flow phenomenon. Despite all these advances, transition prediction remains a nontrivial task for engineers due to the lack of a widely available, robust, and efficient prediction tool. The design and development of the LASTRAC code is aimed at providing one such engineering tool that is easy to use and yet capable of dealing with a broad range of transition related issues. LASTRAC was written from scratch based on the state-of-the-art numerical methods for stability analysis and modem software technologies. At low fidelity, it allows users to perform linear stability analysis and N-factor transition correlation for a broad range of flow regimes and configurations by using either the linear stability theory (LST) or linear parabolized stability equations (LPSE) method. At high fidelity, users may use nonlinear PSE to track finite-amplitude disturbances until the skin friction rise. Coupled with the built-in receptivity model that is currently under development, the nonlinear PSE method offers a synergistic approach to predict transition onset for a given disturbance environment based on first principles. This paper describes the governing equations, numerical methods, code development, and case studies for the current release of LASTRAC. Practical applications of LASTRAC are demonstrated for linear stability calculations, N-factor transition correlation, non-linear breakdown simulations, and controls of stationary crossflow instability in supersonic swept wing boundary layers.

Chang, Chau-Lyan↗

DOE OSTI2026

Hybrid Symbolic-Numerical Modeling and Parametric Stability Analysis of DC–AC Power Systems

Hybrid DC-AC power systems integrating diverse inverter-based resources (IBRs) and multi-terminal high-voltage direct current (MTDC) networks represent a promising architecture for future power grids, while introducing challenges for modeling, stability analysis, and control design. This paper develops a hybrid symbolic-numerical modeling framework and tool to characterize the parametric small-signal stability of DC-AC coupled power systems. The proposed approach constructs parametric state-space models to enable efficient representation of system dynamics under varying control parameters and network configurations, with target parameters retained as symbolic variables and the remainder treated numerically. The stability analysis framework covers eigenvalue, sensitivity, and stability boundary and region characterization. Enhanced linear matrix inequality (LMI) techniques are proposed to directly certify small-signal stability over regions of parameter space while also reducing the conservativeness and computational burden. The resulting tools and frameworks enable rapid parametric model construction across diverse grid conditions, thereby facilitating stability-informed control and operation in complex DC–AC power systems.

DC–AC power systems↗

NASA NTRS1979

Carbon dioxide electrolysis using a ceramic electrolyte

This paper discusses the results of an experimental study of the electrical aspects of carbon dioxide electrolysis using a ceramic electrolyte. The electrolyte compositions used in this study are 8% Y2O3 stabilized ZrO2, 7.5% CaO stabilized ZrO2, and 5% Y2O3 stabilized ThO2. Results indicate that the 8% Y2O3 stabilized ZrO2 is the best material to use for electrolysis, in terms of current as a function of voltage and temperature, and in terms of efficiency of oxide ion flow through it. The poorest results were obtained with the 5% Y2O3 stabilized ThO2 composition. An electrolysis system which might be employed to reclaim oxygen and carbon from effluents of space manufacturing, assuming that an industry would have to electrolyze 258,000 tonnes of CO2 per year, is predicted to require a total cell area of 110,000 sq m of 1 mm thickness and electrical capacity of 441 MW.

Erstfeld, T. E.↗

NASA NTRS2014

Sintering Characteristics of Multilayered Thermal Barrier Coatings Under Thermal Gradient and Isothermal High Temperature Annealing Conditions

Pyrochlore oxides have most of the relevant attributes for use as next generation thermal barrier coatings such as phase stability, low sintering kinetics and low thermal conductivity. One of the issues with the pyrochlore oxides is their lower toughness and therefore higher erosion rate compared to the current state-of-the-art TBC material, yttria (6 to 8 wt%) stabilized zirconia (YSZ). In this work, sintering characteristics were investigated for novel multilayered coating consisted of alternating layers of pyrochlore oxide viz Gd2Zr2O7 and t' low k (rare earth oxide doped YSZ). Thermal gradient and isothermal high temperature (1316 C) annealing conditions were used to investigate sintering and cracking in these coatings. The results are then compared with that of relevant monolayered coatings and a baseline YSZ coating.

Thermal Barrier Coatings↗

DOE OSTI2022

Improved Control Strategy of Grid-Forming Inverters for Fault Ride-Through in a Microgrid System: Preprint

This paper develops improved control strategy of GFM inverter with fault ride-through (FRT) capabilities to guarantee stable operation of microgrid under fault conditions especially islanded microgrid and asymmetrical faults. The proposed control strategy includes dual control of positive-sequence and negative-sequence control, and the adaptive virtual impedance (VI) control. Unlike the existing works, the proposed strategy only applies the VI control for the d-component of the positive-sequence control and leaves the q-component of positive-sequence control and dq-component of negative-sequence control zero, thus achieving the improved stability and balanced three-phase voltage under asymmetrical faults. The adaptive feature of the VI control guarantees the stability of the GFM inverter under severe faults which could cause saturated inner current loop and instability if the VI is not adaptive. Simulation results of a phase-to-phase-ground fault show that the proposed control strategy improves the stability of GFM and achieves the stable and balanced output voltages in islanded microgrid.

fault ride-through↗

DOE OSTI2023

Frequency Response Analysis to Monitor and Identify Changes in the Impedance of a Photovoltaic Panel Measured Online using a Power Optimizer

Photovoltaic (PV) cells are generally modeled as a current source due to photocurrent, p-n junction diodes with parasitic resistance, capacitance, and inductance. This paper proposes online frequency response analysis (FRA) to measure the impedance of a PV panel using an existing panel-level power optimizer in a PV system. The algorithm will actively perturb a small signal into a 300 W rooftop PV panel and compute its small signal impedance. The technology discussed is easy to incorporate, requires no additional hardware, doesn't alter the stability of the system, and is implemented at a steady-state point. The power optimizer initially stabilizes at an operating point and then perturbs the PV current via FRA and computes PV panel impedance. The relative standard deviation test conducted indoors under 300 W/m 2 illumination on a PV panel shows a less than 5% error rate in PV panel impedance magnitude and phase is measured using a power optimizer.

14 SOLAR ENERGY↗

NASA NTRS1996

Low Temperature Characterization of Ceramic and Film Power Capacitors

Among the key requirements for advanced electronic systems is the ability to withstand harsh environments while maintaining reliable and efficient operation. Exposures to low temperature as well as high temperature constitute such stresses. Applications where low temperatures are encountered include deep space missions, medical imaging equipment, and cryogenic instrumentation. Efforts were taken to design and develop power capacitors capable of wide temperature operation. In this work, ceramic and film power capacitors were developed and characterized as a function of temperature from 20 C to -185 C in terms of their dielectric properties. These properties included capacitance stability and dielectric loss in the frequency range of 50 Hz to 100 kHz. DC leakage current measurements were also performed on the capacitors. The manuscript presents the results that indicate good operational characteristic behavior and stability of the components tested at low temperatures.

Hammoud, Ahmad↗

NASA NTRS2001

Effects of Rotor Design Variations on Tiltrotor Whirl-Mode Stability

Ultimate tiltrotor performance is constrained by coupled wing/rotor whirl-mode aeroelastic instability. A multifaceted research effort to alleviate those constraints is currently underway at NASA Ames Research Center. Design changes to the XV-15 rotor created large increases in the predicted stability boundary; alternatively, they allowed large increases in pitch-flap coupling (delta-three) for a given stability margin. A wind-tunnel experiment has been proposed to demonstrate the improvements at minimum cost. The design methods are also being applied to the V-22. This report summarizes the results to date for the V-22 and compares them to those for the XV-15. A proposed small-scale wind-tunnel model of the XV-15 proprotor is described.

Acree, C. W., Jr.↗