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DOE OSTI2020

An ultra-incompressible Mn3N compound predicted by first-principles genetic algorithm

Using genetic algorithms for an unbiased structure search and first-principles total-energy calculations, a stable manganese nitride, Mn3N, is discovered. Mn3N is a nonmagnetic metal and isostructural to superhard Re3N. Mn3N exhibits a large bulk modulus and incompressibility comparable to that of the ultra-incompressible OsB. We show that the large bulk modulus can be attributed to the strong covalent bonding in this system. Phonon calculations and analysis confirm the dynamical stability of the Mn3N compound. We also show that weak electron–phonon coupling leads to a small superconducting transition temperature for Mn3N.

Zhang, Chao (ORCID:0000000259572287)↗

DOE OSTI2023

Cosmological consequences of first-order general-relativistic viscous fluid dynamics

In this work, we investigate the out-of-equilibrium dynamics of viscous fluids in a spatially flat Friedmann-LemaîtreRobertson-Walker cosmology using the most general causal and stable viscous energy-momentum tensor defined at first order in spacetime derivatives. In this new framework a pressureless viscous fluid having equilibrium energy density ρ can evolve to an asymptotic future solution in which the Hubble parameter approaches a constant while ρ → 0, even in the absence of a cosmological constant (i.e., Λ = 0). Thus, while viscous effects in this model drive an accelerated expansion of the universe, the equilibrium energy density itself vanishes, leaving behind only the acceleration. This behavior emerges as a consequence of causality in first-order theories of relativistic fluid dynamics and it is fully consistent with Einstein’s equations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

We performed molecular dynamics simulations of lithium-sulfur-graphene compounds using reactive force fields, providing a time scale to observe atomistic features relevant to the microscopic behavior of the of the bulk of sulfur-based cathodes to be used beyond our present Li-ion batteries. The samples we used were set to realistic geometries through sophisticated protocols to simulate ultrafast reactions that occur within the picosecond range, thus allowing us to get some insights into the characteristics of the bulk material in working cathodes of Li–S batteries, which are mixed with carbon to increase the poor electronic conductivity of S. We report chemical speciation and geometrical data at atomistic levels. We observed that slowly lithiated cathodes were more stable and with higher density than those that were suddenly fully-lithiated. We did not observe molecular Li 2 S formation; however, we observed an amorphous solid arrangement with the same stoichiometry of Li and S, with S–Li–S angles of ~111° and smaller ones due to the interaction between polysulfides that did not reacted totally. In addition, graphene keeps its planar shape; however, S8 changes its shape from rings to chains. Lithiated structures are more stable with lower energies, and more close-packed structures than structures with Li already inserted.

25 ENERGY STORAGE↗

DOE OSTI2020

Boson Fermion Nuclei And Structures Throughout The Periodic Table Of Elements: Monograph #8

A homologous structural pattern among nuclei that corresponds to the periodicity of the periodic table of elements has been identified. Schematic diagrams of boson fermion nuclei (BFN) are shown for nuclei throughout the periodic table of elements. Transition elements in the fourth, fifth, and sixth periods display bridges between the legs of the tetrahedral nuclear structure, occurring where the nuclear structure is sufficiently massive to create potential wells able to hold the nucleons in a fermion-pocket quantum system bridging the legs. These nuclei are not formed by buildup, as in stepwise nuclear fusion or nucleon capture, but by a process in which the nucleus has “fallen down” in mass during stellar nucleosynthesis from a higher A and Z, shedding nucleons and decaying radioactively to arrive at a lowest-energy-system, stable-boson-fermion nuclear structure.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2025

Grid Reliability and U.S. Coal Fleet Attributes: Considerations for State Regulators

This briefing paper provides state utility regulators with a comprehensive and current understanding of the reliability attributes of coal as a generation resource, potential reliability impacts associated with near-term coal plant retirements, and possible mitigation strategies to ensure a stable and resilient energy system.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2019

Renewable electricity storage using electrolysis

Electrolysis converts electrical energy into chemical energy by storing electrons in the form of stable chemical bonds. The chemical energy can be used as a fuel or converted back to electricity when needed. Water electrolysis to hydrogen and oxygen is a well-established technology, whereas fundamental advances in CO 2 electrolysis are still needed to enable short-term and seasonal energy storage in the form of liquid fuels. This paper discusses the electrolytic reactions that can potentially enable renewable energy storage, including water, CO 2 and N 2 electrolysis. Recent progress and major obstacles associated with electrocatalysis and mass transfer management at a system level are reviewed. We conclude that knowledge and strategies are transferable between these different electrochemical technologies, although there are also unique complications that arise from the specifics of the reactions involved.

25 ENERGY STORAGE↗

DOE OSTI2023

Status of CEBAF Upgrades

Extending CEBAF energy reach by increasing the number of recirculations, while using the existing SRF system is being explored. Proposed energy upgrade is based on a new approach to multi-pass acceleration of electrons in a single Fixed Field Alternating Gradient (FFA) beam line, configured with Halbach-style permanent magnets. Encouraged by recent success of CBETA, a proposal was formulated to nearly ?double? CEBAF energy by replacing the highest energy arcs with a pair of FFA arcs. The new non-scaling FFA arcs would support simultaneous transport of additional 6 passes with energies spanning a factor of two. One of the challenges of the multi-pass (11) linac optics is to assure uniform focusing in a vast range of energies, in a fixed field lattice. Here, we propose a triplet lattice that would provide a stable periodic solution covering energy ratio of 1:33. The current CEBAF injection at 123 MeV, makes optical matching in the first linac virtually impossible due to extremely high energy span ratio (1:175). Replacement of the current injector with a 650 MeV recirculating injector will alleviate that problem. Orbital and optical matching from the FFA arcs to the linacs is implemented as a compact non-adiabatic insert. Presented scheme would promise to deliver a 22 GeV beam with normalized emittance of 76 mm·mrad and with a relative energy spread of 1×10-3. Further recirculation beyond 22 GeV is limited by large, 974 MeV per electron, energy loss due to synchrotron radiation

Bogacz, Alex↗

DOE OSTI2021

Electrodes with silicon oxide active materials for lithium ion cells achieving high capacity, high energy density and long cycle life performance

Improved negative electrodes can comprise a silicon based active material blended with graphite to provide more stable cycling at high energy densities. In some embodiments, the negative electrodes comprise a blend of polyimide binder mixed with a more elastic polymer binder with a nanoscale carbon conductive additive. The silicon-based blended graphite negative electrodes can be matched with positive electrodes comprising nickel rich lithium nickel manganese cobalt oxides to form high energy density cells with good cycling properties.

Venkatachalam, Subramanian↗

DOE OSTI2023

Electrodes with silicon oxide active materials for lithium ion cells achieving high capacity, high energy density and long cycle life performance

Venkatachalam, Subramanian↗

DOE OSTI2020

Optimization of laser-target parameters for the production of stable lithium beam

A laser ion source coupled with a radio frequency quadrupole linac accelerator is being proposed as a suitable system for the production of a low energy, high-current stable lithium beam. In order to maximize the lithium yield, plasmas generated by laser ablation of different materials based on lithium (Li, LiOH, and LiNbO3) have been characterized by using a Faraday cup and an electrostatic ion analyzer in the time of flight configuration. A wide range of laser power density has been investigated (109–1012 W/cm2) using two Nd:YAG lasers operating at different wavelengths (1064 nm and 532 nm), pulse durations (6 ns and 17 ns), and maximum energies (1400 mJ and 210 mJ). This paper outlines the pros and cons of the investigated materials by studying how the ion energy, yields, and charge state distributions are modified when the laser power density is changed. Considerable attention has been paid to the higher charge states of oxygen, which may occur with the same mass-to-charge ratio of Li3+. The analysis has evidenced that LiNbO3 represents a valid target since it allows minimizing the O6+/7Li3+ ratio down to 2.5% by using a laser power density of 1.8 × 1010 W/cm2. For such a condition, a Li3+ current of 1.4 mA/cm2 has been measured.

Cannavò, A. (ORCID:0000000309759630)↗

DOE OSTI2022

Perspective—Is Sustainable Electrowinning of Neodymium Metal Achievable?

Rare–earth metals such as neodymium are central to numerous technologically important applications such as electrified transportation, renewable energy harvesting, and magnetic data storage. Presently, neodymium metal is produced via electrolysis of Nd 2 O 3 –containing NdF 3 –LiF molten salts at high temperatures. However, this conventional electrolytic route has several drawbacks including emissions of greenhouse gases such as CO 2 and perfluorocarbons, which are harmful to the environment. In this perspective, an alternate concept based on electrolysis of NdCl 3 –containing chloride–based molten salts is explored and its potential advantages are discussed. Notably, NdCl 3 can be obtained via direct non–carbothermic chlorination of Nd 2 O 3 , supported by thermodynamic calculations and experimental evidence from literature. The chloride–based molten salt electrolysis route also offers the possibility of incorporating a non–consumable or dimensionally stable anode leading to reduced electrical energy consumption, stable cell operation and ease of process scalability.

36 MATERIALS SCIENCE↗

DOE OSTI2023

CEBAF 22 GeV FFA energy upgrade

Extending the energy reach of CEBAF by increasing the number of recirculations, while using the existing linacs is explored. This energy upgrade is based on the multi-pass acceleration of electrons in a single non-scaling Fixed Field Alternating Gradient (FFA) beam line, using Halbach-style permanent magnets. Encouraged by the recent successful demonstration of CBETA, a proposal was formulated to nearly double the energy of CEBAF from 12 to 22~GeV by replacing the highest energy arcs with FFA transport. The new FFA arcs would support simultaneous transport of an additional 6 passes spanning roughly a factor of two in energy. One of the challenges of the multi-pass (11) linac optics is to assure uniform focusing over a wide range of energies. Here, we propose a triplet lattice that provides a stable periodic solution covering an energy ratio of 1:33. The current CEBAF injection at 123 MeV, makes optical matching in the first linac impossible due to the extremely high energy ratio (1:175). Replacement of the current injector with a 650 MeV recirculating injector will alleviate this issue. Orbital and optical matching from the FFA arcs to the linacs is implemented as a compact non-adiabatic insert. The design presented here is anticipated to deliver a 22 GeV beam with normalized emittance of 76 mm·mrad and a relative energy spread of 1×10\textsuperscript{-3}. Further recirculation beyond 22 GeV is limited by the large (974 MeV per electron) energy loss due to synchrotron radiation.

Benesch, J.↗

DOE OSTI2023

CEBAF 22 GeV FFA energy upgrade

Benesch, J.↗

DOE OSTI2023

Revisiting the SGTE lattice stability of bcc aluminum

The CALPHAD framework rests on the ability to assign well-defined free energies to all phases, including mechanically unstable ones. Given the experimental difficulties associated with the latter, researchers have turned to computational methods to obtain a theoretically justified definition of the free energy of mechanically unstable phases. Recently, a method called “inflection detection” has been shown to yield free energies that are broadly consistent with the current SGTE (Scientific Group Thermodata Europe) standard for pure elements, which were obtained through an extrapolation of stable solid solutions free energies towards unstable end members. Despite this general agreement, apparent failures for a few elements stand out, notably for the bcc–fcc enthalpy difference for the common element Al. Furthermore we revisit the definition of the bcc Al enthalpy and show that a careful CALPHAD-based analysis of enthalpy trends in five different mechanically stable binary solid solutions in fact does agree very well with the inflection-detection approach.

36 MATERIALS SCIENCE↗

DOE OSTI2023

22 GeV CEBAF with Novel Fixed Field Alternating Gradient Design

Extending the energy reach of CEBAF up to 22 GeV within the existing tunnel is being explored. Proposed energy upgrade can be achieved by increasing the number of recirculations, while using the existing CEBAF SRF cavity system. Presented scheme is based on an exciting new approach to acceleratie electrons efficiently with multiple passes in a single FFA beam line. Encouraged by recent success of the CBETA Test Accelerator, a proposal was formulated raise CEBAF energy by replacing the highest-energy arcs with Fixed Field Alternating Gradient (FFA) arcs. The new pair of arcs configured with FFA lattice would support simultaneous transport of additional 6 passes with energies spanning a factor of two, using the non-scaling FFA principle implemented with Halbach-derived permanent magnets - a novel magnet technology that significantly saves energy and lowers operating costs. One of the challenges of the multi-pass (11) linac optics is to provide uniform focusing in a vast range of energies, using fixed field lattice. Here, we propose a triplet lattice scaled up with increasing momentum along the linac. This would provide a stable periodic solution covering energy ratio of 1:33. The current CEBAF configured with a 123 MeV injector, makes optical matching in the first linac virtually impossible due to extremely high energy span ratio (1:175). Therefore, we envision replacement of the current injector with a 650 MeV 3-pass recirculating injector based on the existing LERF facility. Finally, the 22 GeV CEBAF would promise to deliver in 10-passes a beam with normalized emittance of 80 mm·mrad and with a relative energy spread of 1.5 × 10-3. Further recirculation beyond 22 GeV is limited by large, 974 MeV per electron, energy loss due to synchrotron radiation.

Bogacz, Slawomir↗

DOE OSTI2025

Migratory Strategy is a Key Factor Driving Interactions at Wind Energy Facilities in At-Risk North American Bats

Animal migration remains poorly understood for many organisms, impeding understanding of movement dynamics and limiting conservation actions. We develop a framework that scales from movements of individuals to the dynamics of continental migration using data synthesis of endogenous markers, which we apply to three North American bat species with unexplained high rates of fatalities at wind energy facilities. The two species experiencing the highest fatality rates exhibit a "pell-mell" migration strategy in which individuals move from summer habitats in multiple directions, both to higher and lower latitudes, during autumn. We link movements to higher latitudes to encounters with wind energy facilities and report that the timing of pell-mell migration strongly overlaps with that of fatalities at the continental level. These findings support the hypothesis that migration distance and strategy are drivers of increased interactions with wind energy facilities, highlighting the significance of understanding migratory strategy to achieve conservation goals.

08 HYDROGEN↗

DOE OSTI2022

Studies of the weak interaction in atomic systems: towards measurements of atomic parity non-conservation in francium

Abstract Tests of the standard model of particle physics should be carried out over the widest possible range of energies. Here we present our plans and progress for an atomic parity non-conservation experiment using the heaviest alkali, francium ( Z = 87), which has no stable isotope. Low-energy tests of this kind have sensitivity complementary to higher energy searches, e.g. at the large hadron collider.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

The discovery of high-performing and stable materials for sustainable energy applications is a pressing goal in catalysis and materials science. Understanding the relationship between a material’s structure and functionality is an important step in the process, such that viable polymorphs for a given chemical composition need to be identified. Machine-learning-based surrogate models have the potential to accelerate the search for polymorphs that target specific applications. Herein, we report a readily generalizable active-learning (AL) accelerated algorithm for identification of electrochemically stable iridium oxide polymorphs of IrO 2 and IrO 3 . The search is coupled to a subsequent analysis of the electrochemical stability of the discovered structures for the acidic oxygen evolution reaction (OER). Structural candidates are generated by identifying all 956 structurally unique AB2 and AB3 prototypes in existing materials databases (more than 38000). Next, using an active learning approach, we find 196 IrO 2 polymorphs within the thermodynamic amorphous synthesizability limit and reaffirm the global stability of the rutile structure. We find 75 synthesizable IrO 3 polymorphs and report a previously unknown FeF 3 -type structure as the most stable, termed α-IrO 3 . To test the algorithms performance, we compare to a random search of the candidate space and report at least a 2-fold increase in the rate of discovery. Additionally, the AL approach can acquire the most stable polymorphs of IrO 2 and IrO 3 with fewer than 30 density functional theory optimizations. Analysis of the structural properties of the discovered polymorphs reveals that octahedral local coordination environments are preferred for nearly all low-energy structures. Subsequent Pourbaix Ir–H 2 O analysis shows that α-IrO3 is the globally stable solid phase under acidic OER conditions and supersedes the stability of rutile IrO 2 . Calculation of theoretical OER surface activities reveal ideal weaker binding of the OER intermediates on α-IrO 3 than on any other considered iridium oxide. We emphasize that the proposed AL algorithm can be easily generalized to search for any binary metal oxide structure with a defined stoichiometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗