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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(C0)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule 04(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in 04(+) has also been studied using the Brueckner coupled cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗
NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(CO)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule O4(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI,and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in O4(+) has also been studied using the Brueckner coupled-cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗
DOE OSTI2025

Crossover Effects of Transition‐Metal Ions on Lithium‐Metal Anode in Localized High Concentration Electrolytes

Abstract The stability of the solid–electrolyte interphase (SEI) is critical to the cycle life of lithium‐metal batteries (LMBs). While the crossover effect of transition‐metal ions from cathode to anode is extensively studied in lithium‐ion batteries with graphite anodes, its impact on LMBs remains largely unexplored. Herein, this study investigates the electrochemical and chemical properties of SEI layers formed on lithium‐metal anodes in localized high‐concentration electrolytes (LHCEs) containing dissolved transition‐metal ions (Ni 2+ , Mn 2+ , and Co 2+ ). It is demonstrated that transition‐metal ions in LHCEs reduce the coulombic efficiency (CE) and significantly degrade the cycle life of LMBs. Time‐of‐flight secondary‐ion mass spectrometry (ToF‐SIMS) reveals that SEI structures differ depending on the dissolved TM ion, with Mn 2+ and Co 2+ inducing severe destabilization, and Ni 2+ exhibiting a less severe impact. These findings underscore the detrimental effects of transition‐metal crossover effects in LMB systems.

Guo, Zezhou [Materials Science and Engineering Pro↗
DOE OSTI2025

Cerium Dimer Anion and the Contribution of 4f Electrons to Lanthanide Metal–Metal Bonds

Direct metal−metal bonding between lanthanide atoms has been challenging to observe. We report on the first spectroscopic characterization of the cerium dimer anion (Ce 2 − ) and its neutral analog (Ce 2 ) in the gas phase, achieved using photoelectron and ultrafast spectroscopy combined with high-level quantum chemistry calculations. The electron affinity of Ce 2 is 0.24 eV, from which a dissociation energy of 2.21 eV is derived for Ce 2 − . The wave-packet dynamics upon photodetachment are studied and yield vibrational frequencies for electronically excited Ce 2 . Ce 2 − exhibits a conventional metal−metal triple bond with minimal contribution from 4f electrons. However, evidence of 4f-electron participation in bonding is identified for the low-energy excited states only 0.1 eV higher. The results challenge the assumption of inert 4f electrons in metal−metal bonding, and we propose a promising strategy for forming stable lanthanide−lanthanide bonds involving significant 4f-electron contributions.

Anions↗
DOE OSTI2025

Data from: Short-Term Inhibition and Long-Term Enhancement of IrreversibleTrace Metal Binding to Goethite in Multi-Metal Systems

These files include the data used in all figures from the following paper: Short-Term Inhibition and Long-Term Enhancement of Irreversible Trace Metal Binding to Goethite in Multi-Metal Systems Below is a brief description of each of the figures and associated data. Fig 1. Ni adsorption isotherms to goethite in the presence and absence of Zn and Cd Fig 2. % of Ni, Zn, and Cd exchanged as a function of time in isotope exchange experiments conducted after 2 days, 30 days, and 60 days aging. Fig. 3. This shows the % of Ni, Cd, and Zn in single metal and mixed metal systems that is non-exchangeable, both in units of % non-exchangeable and in micromoles of metal per gram of goethite. Fig. 4. Particle size distributions of Ni-Zn and Ni-Cd systems after aging. Fig 5. Ni and Zn XANES fits for Ni-Cd and Ni-Zn systems after 30 and 60 days aging. Linear combination fits were performed between freshly adsorbed and incorporated phases (synthesized as Ni- or Zn-substituted goethite) to determine the proportions of each. Figure S1. Dissolved Metal Concentrations at the Start of Isotope Exchange Figure S2. Reactor pH with Aging Figure S3. Dissolved Cd and Ni Concentrations during Isotope Exchange Figure S4. Dissolved Zn and Ni Concentrations during Isotope Exchange Figure S5. Tracer Mole Fractions in Ni-Zn Isotope Exchange Experiments Figure S6. Tracer Mole Fractions in Ni-Cd Isotope Exchange Experiments

58 GEOSCIENCES↗
NASA NTRS2003

The Parameterization of Solid Metal-Liquid Metal Partitioning of Siderophile Elements

The composition of a metallic liquid can significantly affect the partitioning behavior of elements. For example, some experimental solid metal-liquid metal partition coefficients have been shown to increase by three orders of magnitude with increasing S-content of the metallic liquid. Along with S, the presence of other light elements, such as P and C, has also been demonstrated to affect trace element partitioning behavior. Understanding the effects of metallic composition on partitioning behavior is important for modeling the crystallization of magmatic iron meteorites and the chemical effects of planetary differentiation. It is thus useful to have a mathematical expression that parameterizes the partition coefficient as a function of the composition of the metal. Here we present a revised parameterization method, which builds on the theory of the current parameterization of Jones and Malvin and which better handles partitioning in multi-light-element systems.

Chabot, N. L.↗
NASA NTRS2003

Diffusion of Siderophile Elements in Fe Metal: Application to Zoned Metal Grains in Chondrites

The distribution of highly siderophile elements (HSE) in planetary materials is controlled mainly by metal. Diffusion processes can control the distribution or re-distribution of these elements within metals, yet there is little systematic or appropriate diffusion data that can be used to interpret HSE concentrations in such metals. Because our understanding of isotope chronometry, redox processes, kamacite/taenite-based cooling rates, and metal grain zoning would be enhanced with diffusion data, we have measured diffusion coefficients for Ni, Co, Ga, Ge, Ru, Pd, Ir and Au in Fe metal from 1200 to 1400 C and 1 bar and 10 kbar. These new data on refractory and volatile siderophile elements are used to evaluate the role of diffusional processes in controlling zoning patterns in metal-rich chondrites.

Righter, K.↗
NASA NTRS1989

Alkali metal-refractory metal biphase electrode for AMTEC

An electrode having increased output with slower degradation is formed of a film applied to a beta-alumina solid electrolyte (BASE). The film comprises a refractory first metal M.sup.1 such as a platinum group metal, suitably platinum or rhodium, capable of forming a liquid or a strong surface adsorption phase with sodium at the operating temperature of an alkali metal thermoelectric converter (AMTEC) and a second refractory metal insoluble in sodium or the NaM.sup.1 liquid phase such as a Group IVB, VB or VIB metal, suitably tungsten, molybdenum, tantalum or niobium. The liquid phase or surface film provides fast transport through the electrode while the insoluble refractory metal provides a structural matrix for the electrode during operation. A trilayer structure that is stable and not subject to deadhesion comprises a first, thin layer of tungsten, an intermediate co-deposited layer of tungsten-platinum and a thin surface layer of platinum.

Williams, Roger M.↗
DOE OSTI2025

Effects of a refractory metal protective barrier on uranium carbonitride ceramic–metallic composites exposed to a high temperature hydrogen environment

Uranium nitride has been under consideration at NASA and the Department of Energy for nuclear thermal propulsion applications intended for deep space exploration vehicles. It is critical to the success of the technology development that the behavior of the fuel system is properly characterized in operational environments. This body of work fabricated ceramic metal composites consisting of uranium ceramic fuel in a molybdenum and molybdenum–tungsten metal matrix, both with and without an exterior molybdenum barrier. Specimens were introduced to a high temperature hydrogen environment and characterized through x-ray diffraction, scanning electron microscopy, and energy dispersive spectroscopy to identify characteristic changes. A portion of the specimens was fabricated with a 1.27 mm thick molybdenum barrier in order to isolate the material from the hydrogen environment. Instability of the uranium nitride occurred as low as 2073 K, leading to aggressive instability approaching 2658 K. Carbon reactions with the metal matrix were observed as well as alloying between the uranium and metal matrix constituents. The liquid uranium resulting from the instability of the uranium nitride was observed to attack the grain boundaries of the refractory metal, resulting in the formation of a liquid uranium molybdenum eutectic melt. Specimens encased in a barrier experienced similar results. The authors conclude this is a significant challenge to applications of this cermet at these temperatures. Alternate configurations with resilient hermetic seals or lower temperature applications such as power reactors may have more success.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Recent materials compatibility studies in refractory metal-alkali metal systems for space power applications.

Advanced Rankine and other proposed space power systems utilize refractory metals in contact with both single-phase and two-phase alkali metals at elevated temperatures. A number of recent compatibility experiments are described which emphasize the excellent compatibility of refractory metals with the alkali metals, lithium, sodium, and potassium, under a variety of environmental conditions. The alkali metal compatibilities of tantalum-, columbium-, molybdenum-, and tungsten-base alloys are discussed.

Harrison, R. W.↗
NASA NTRS1984

Amorphous metallic films in silicon metallization systems

The general objective was to determine the potential of amorphous metallic thin films as a means of improving the stability of metallic contacts to a silicon substrate. The specific objective pursued was to determine the role of nitrogen in the formation and the resulting properties of amorphous thin-film diffusion barriers. Amorphous metallic films are attractive as diffusion barriers because of the low atomic diffusivity in these materials. Previous investigations revealed that in meeting this condition alone, good diffusion barriers are not necessarily obtained, because amorphous films can react with an adjacent medium (e.g., Si, Al) before they recrystallize. In the case of a silicon single-crystalline substrate, correlation exists between the temperature at which an amorphous metallic binary thin film reacts and the temperatures at which the films made of the same two metallic elements react individually. Amorphous binary films made of Zr and W were investigated. Both react with Si individually only at elevated temperatures. It was confirmed that such films react with Si only above 700 C when annealed in vacuum for 30 min. Amorphous W-N films were also investigated. They are more stable as barriers between Al and Si than polycrystalline W. Nitrogen effectively prevents the W-Al reaction that sets in at 500 C with polycrystalline W.

Nicolet, M. A.↗
NASA NTRS2001

Preparation of high density heavy metal fluoride glasses with extended ultraviolet and infra red ranges, and such high density heavy metal fluoride glasses

A heavy metal fluoride glass composition range (in mol percent) consisting essentially of: (16-30)BaF.sub.2.(8-26)HfF.sub.4.(6-24)InF.sub.3 or GaF.sub.3.(4-16)CdF.sub.2.(6-24)YbF.sub.3.(4-22)ZnF.sub.2. In an alternative embodiment, a heavy metal fluoride glass composition range (in mol percent) comprises (16-30)BaF.sub.2.(8-26)HfF.sub.4.(6-24) of (0-24)InF.sub.3, (0-24)GaF.sub.3 and (0-19)AlF.sub.3.(1-16)CdF.sub.2.(6-24)YbF.sub.3.(4-26)ZnF.sub.2. A preferred heavy metal fluoride glass produced in accordance with the present invention comprises a composition (in mol %) and comprises about 26BaF.sub.2.18HfF.sub.4.7InF.sub.3.5GaF.sub.3.10CdF.sub.2.18YbF.sub.3. 16ZnF.sub.2. A preferred heavy metal fluoride glass has maximum thickness of most preferably about 3 mm. Another preferred heavy metal fluoride glass comprises a composition (in mol %) and comprises about 26BaF.sub.2.18HfF.sub.4.12AlF.sub.3.10CdF.sub.2.18YbF.sub.3.16ZnF.sub.2.

Martin, Steven W.↗
DOE OSTI2025

Cu Evolution over Bimetallic Cu‐Y/Beta Zeolite Under H 2 and Ethanol Atmospheres: Unveiling the Role of Diatomic Metal–Metal Interactions

Understanding the dynamic evolution of Cu species under varying environmental conditions is critical for addressing challenges related to the activity and the stability of copper‐based catalysts in thermo‐, photo‐, and electrocatalysis. However, metal–metal interactions between dual single atoms and their effects on Cu evolution after exposure to different environmental molecules remain underexplored. Herein, we synthesized bimetallic Cu‐Y/Beta catalysts with dual single‐atom Cu and Y sites and monometallic Cu‐Beta catalysts with isolated Cu sites in dealuminated Beta zeolites. By varying Cu and Y compositions, diatomic interactions were studied under H 2 and ethanol atmospheres. With 6 wt% Y loading, approximately 0.4 wt% of Cu species in Cu‐Y/Beta remained partially oxidized as Cu(I) after reduction in pure H 2 at 350 °C, in contrast to the full transition to metallic Cu observed in Cu‐Beta. Combining X‐ray absorption spectroscopy with kinetic studies revealed that metallic Cu became the predominant species after reduction with H 2 as Cu loading increased from 0.4 to 1.7 wt%, quadrupling the initial ethanol dehydrogenation rate and demonstrating the dominant role of Cu(0) sites. In conclusion, scanning transmission electron microscopy and density functional theory simulations indicated spatial proximity between dual single‐atom Cu and Y sites and elucidated Cu speciation controlled by diatomic interactions.

Copper↗
DOE OSTI2026

A Comparative Study of Thermal Oxidization Resistance of a High-Entropy Metal Boride and a High-Entropy Metal Carbide

We present a systematic study of thermal oxidation resistance of transition metal borides and carbides up to 1300 °C in a dry air environment. A High-Entropy Metal Boride (HEMB), of composition (Hf 0.2 , Mo 0.2 , Nb 0.2 , Ta 0.2 , Zr 0.2 )B 2 , and a similar High-Entropy Metal Carbide (HEMC) (Hf, Mo, Nb, Ta, Zr)C 5 were synthesized from precursor mixtures, under 30 MPa of pressure at a temperature of 1800 °C using a Spark Plasma Sintering Device. The synthesized phases were confirmed via X-ray Diffraction analysis, which showed a pure hexagonal AlB 2 -type structure for HEMB and a face-centered cubic (FCC) structure for HEMC, with lattice parameters, a = 3.10 Å and c = 3.37 Å for HEMB and a = 4.524 Å for HEMC. Oxidation resistance was evaluated using a simultaneous thermogravimetric analysis and differential scanning calorimetry (TGA/DSC) stage in which HEMB and HEMC were heated up to 1300 °C at a rate of 2 °C/min in a dry air environment. Scanning electron microscopy (SEM) was used to analyze the resulting oxidized material. Our study demonstrates that HEMB shows better thermal oxidation resistance as compared to a similar metal composition HEMC at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lithicone‐Protected Lithium Metal Anodes for Lithium Metal Batteries with Nickel‐Rich Cathode Materials

The high energy density advantage of lithium (Li) metal batteries (LMBs) makes them increasingly desirable; however, problems such as strong reactivity and dendrite growth of Li metal anode limit their practical uses. In this work, a novel Li‐containing glycerol (LiGL) or lithicone protection layer on a 50 μm thick Li metal anode is employed for improving the performance of LMBs. This LiGL layer was accurately deposited via a molecular layer deposition (MLD) process at 150 °C, using lithium tert‐butoxide and glycerol as precursors. The as‐formed LiGL coating layer is highly tunable in its thickness by simply adjusting MLD cycles and shows a good stability and outstanding ionic transport properties. The LiGL layer is found to effectively mitigate side reactions and enhance cycling stability in both symmetric cells and full cells. Specifically, the LMBs with LiGL@Li anode of 400 MLD cycles and LiNi 0.6 Mn 0.2 Co 0.2 O 2 cathode enable a capacity retention of ≈87%, much higher than ≈35% of the cells with bare Li after 200 cycles at a charge/discharge current density of 2.1 mA cm −2 . This work paves a feasible way for practical LMBs with improved capacity and stability through applying an innovative protection layer on Li metal anodes.

25 ENERGY STORAGE↗
DOE OSTI2024

Intricate Magnetic Landscape in Antiferromagnetic Kagome Metal TbTi 3 Bi 4 and Interplay with Ln 2– x Ti 6+ x Bi 9 (Ln: Tb···Lu) Shurikagome Metals

Here we present the discovery and characterization of the kagome metal TbTi 3 Bi 4 in tandem with a new series of compounds, the Ln 2–x Ti 6+x Bi 9 (Ln: Tb–Lu) shurikagome metals. We previously reported on the growth of the LnTi 3 Bi 4 (Ln: La–Gd 3+ , Eu 2+ , Yb 2+ ) family, a chemically diverse and exfoliable series of kagome metals with complex and highly anisotropic magnetism. However, unlike the La–Gd analogs, TbTi 3 Bi 4 cannot be synthesized by our previous methodology due to phase competition with crystals of Ln 2–x Ti 6+x Bi 9 (x ~ 1.7–1.2). Here we discuss the phase competition between the LnTi 3 Bi 4 and Ln 2–x Ti 6+x Bi 9 families, helping to frame the difficulty in synthesizing LnTi 3 Bi 4 compounds with small Ln species and providing a strategy to circumvent the formation of Ln 2–x Ti 6+x Bi 9 . Detailed characterization of the magnetic and electronic transport properties on single crystals of TbTi 3 Bi 4 reveals a highly complex landscape of magnetic phases arising from an antiferromagnetic ground state. A series of metamagnetic transitions creates at least 5 unique magnetic phase pockets, including a 1/3 and 2/3 magnetization plateau. Further, the system exhibits an intimate connection between the magnetism and magnetotransport, exhibiting sharp switching from positive (+40%) to negative magnetoresistance (–50%). Like the LnTi 3 Bi 4 kagome metals, the Ln 2–x Ti 6+x Bi 9 family exhibits quasi-2D networks of titanium and chains of rare earth. Finally, we present the structures and some basic magnetic properties of the Ln 2–x Ti 6+x Bi 9 family alongside our characterization of the newly discovered TbTi 3 Bi 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Open Circuit Potential Method for Thermodynamic Hydricity Measurements of Metal Hydrides

Metal hydrides are prevalent in many catalytic reactions, and thermodynamic hydricity has emerged as a useful parameter for understanding and predicting key hydride transfer steps with these intermediates. An open circuit potentiometry method for determining the hydricity of metal hydrides with a single thermodynamic parameter is reported. The open circuit potential (OCP) of a solution containing a metal hydride and its conjugate hydride acceptor, along with a conjugate acid/base pair, is coupled with known values for the acid pK a and H + /H – reduction potential to determine the hydricity. Here, the reliability of the method was established by using potentiometry to obtain the hydricity of three hydride complexes with varying supporting ligands and transition metal elements in acetonitrile solvent, all within error of previously reported values. Advantages and drawbacks of this method are discussed, and a recommended workflow for practitioners is introduced.

Anions↗
DOE OSTI2025

Hygroscopic Metal-Complex Coated Metal Foam for Moisture Management

Moisture management for improving indoor air quality is critical for health and thermal comfort. Recently, the use of desiccant-coated heat exchangers (HXs) has emerged as a promising dehumidification approach to reduce energy consumption as compared with conventional vapor compression-based air dehumidification. The desiccant material is a key component of dehumidification performance. However, currently used desiccant materials have a low moisture uptake capability and require a high temperature for regeneration. The current study investigated the dehumidification performance of a metal-complex-based hygroscopic desiccant-coated metal foam HX. Furthermore, the results revealed that the desiccant-coated foams display increased hydrophilicity compared with the uncoated metal surfaces. Additionally, the desiccant coating had superior moisture absorption capability of more than 2 g/g desiccant , which is much higher than commonly used zeolite and silica gels. Wind tunnel experiments showed that the coating absorbs moisture from humid air and can be effectively regenerated at low temperatures. Additionally, the coating did not increase the pressure drop of the HX. Overall, the results of this study suggest that this desiccant-coated metal form can potentially be used for moisture management in the building sector.

Atmospheric chemistry↗