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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electron nanoprobe induced oxidation: A simulation of direct-write purification

Electron beam direct-write has recently taken a large step forward with the advent of methods to purify deposits. This development has opened the door for future direct-write device prototyping and editing. In one such approach, an additional beam scanning procedure removes carbonaceous impurities via oxidation from metal–carbon deposits (e.g., PtC 5 ) in the presence of H 2 O or O 2 after deposition. So far, critical aspects of the oxidation reaction remain unclear; experiments reveal clearly that electron stimulated oxidation drives the process yet it is not understood why H 2 O purifies by a bottom-up mechanism while O 2 purifies from the top-down. The simulation results presented here suggest that the chemisorption of dissolved O 2 at buried Pt nanoparticle surfaces controls purification in the top-down case while both the high relative solubility coupled with weak physisorption of H 2 O explains the bottom-up process. Crucial too is the role that the carbonaceous contaminant itself has on the dissolution and diffusion of O 2 and H 2 O. The results pave the way for simulation driven experiments where (1) the transient densification of the deposit can be accounted for in the initial deposit design stage and (2) the deposition and purification steps can be combined.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

A new class of high capacity cation-disordered oxides for rechargeable lithium batteries: Li–Ni–Ti–Mo oxides

We present a new class of high capacity cation-disordered materials, lithium-excess nickel titanium molybdenum oxides, which deliver a capacity up to 250 mAh/g. These materials were designed from percolation theory which predicts lithium diffusion to become facile in cation-disordered oxides as the lithium-excess level (x > 0 in Li1+xTM1-xO2) increases. The reversible capacity and rate capability in these compounds are shown to considerably improve with lithium excess. In particular, Li1.2Ni1/3Ti1/3Mo2/15O2 delivers up to 250 mAh/g and 750Wh/kg (~3080 Wh/l) at 10 mA/g. Combining in situ X-ray diffraction, electron energy loss spectroscopy, and X-ray absorption near edge spectroscopy, we propose that first charging Li1.2Ni1/3Ti1/3Mo2/15O2 to 4.8 V occurs with Ni2+/Ni~3+ oxidation, oxygen loss, and oxygen oxidation in this sequence, after which Mo6+ and Ti4+ can be reduced upon discharge. Furthermore, we discuss how oxygen loss with lattice densification can affect lithium diffusion in the material by decreasing the Li-excess level. From this understanding, strategies for further improvements are proposed, setting new guidelines for the design of high performance cation-disordered oxides for rechargeable lithium batteries.

Lee, Jinhyuk↗
DOE OSTI2020

Synthesis, transport properties and electronic structure of p-type Cu 1+x Mn 2–x InTe 4 ( x = 0, 0.2, 0.3)

The synthesis, electronic structure and temperature dependent transport properties of polycrystalline Cu 1+x Mn 2–x InTe 4 (x = 0, 0.2, 0.3) are reported for the first time. These quaternary chalcogenides were synthesized by direct reaction of the elements, followed by solid state annealing and hot press densification. The thermal conductivity is low for all specimens and intrinsic to the material system. Furthermore, the off-stoichiometry specimens illustrate the sensitivity of the transport properties to stoichiometry, with a greater than two-orders-of magnitude increase in carrier concentration with increased Cu content. First principles calculations of the electronic structure are also reported, and are in agreement with the experimental data. Here, this fundamental investigation shows the potential towards further optimization of the electrical properties that, in addition to the intrinsically low thermal conductivity, provides a basis for further research into the viability of this material system for potential energy-related applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding cation-disordered rocksalt oxyfluoride cathodes

Partial fluorine (F) substitution into the oxygen (O) sublattice has been shown to improve cycling stability of cation-disordered Li-excess rocksalt oxide (DRX) cathodes. Detailed understanding on failure mechanisms and key optimization knowledge of fluorinated-DRX (F-DRX), however, are lacking. In the present study, we incorporate different amounts of F into a baseline DRX system, Li 1.2 Ti 0.4 Mn 0.4 O 2 (LTMO3.0, 3.0 denotes nominal Li/Mn ratio), and synthesize two oxyfluoride compounds, Li-rich Li 1.3 Ti 0.3 Mn 0.4 O 1.7 F 0.3 (LTMOF3.25) and Mn-rich Li 1.2 Ti 0.2 Mn 0.6 O 1.8 F 0.2 (LTMOF2.0) with an increased and reduced Li/Mn ratio of 3.25 and 2.0, respectively. Through careful monitoring of chemical and structural evolution, we show that cycling-induced changes are manifested not only by Mn reduction and degradation of its local coordination environment, but also by F enrichment and formation of LiF-type of domains on the surface. A “concerted-densification” based failure mechanism, involving atomic-level changes in both transition-metal cationic sublattice and oxygen/fluorine anionic sublattice, is proposed for the degradation in F-DRX cathode materials. The study reveals that increasing F content accompanied by reduced Li/Mn ratio mitigates the degradation process, offering key design strategies in achieving balanced cathode capacity and stability.

25 ENERGY STORAGE↗
DOE OSTI2021

Emergence and dynamics of unconfined self-organised vortices in active magnetic roller liquids

Actively driven colloids demonstrate complex out-of-equilibrium dynamics often rivaling self-organized patterns and collective behavior observed in living systems. Recent studies revealed the emergence of steady macroscopic states with multiple interacting vortices in an unconfined environment that emerge from the coupling between microscale particle rotation and translation. Yet, insights into the microscopic behavior during the vortex emergence, growth, and formation of a multi-vortical state remain lacking. Here, we investigate in experiments and simulations how the microscale magnetic roller behavior leads to the emergence of seed vortices, their aggregation or annihilation, and the formation of stable large-scale vortical structures. We reveal that the coupling of roller-induced hydrodynamic flows guides the local self-densifications and self-organization of the micro-rollers into seed vortices. Here, the resulting multi-vortical state is sensitive to the external magnetic field amplitude and allows tuning the rollers' number density in a vortex and its characteristic size.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deciphering supramolecular and polymer-like behavior in metallogels: real-time insights into temperature-modulated gelation and rapid self-assembly dynamics

Bis(pyridyl) urea-based gelators, namely L2 and its isomeric mixture ( L1 + L2 ), are known to self-assemble into 1D architectures capable of inducing supramolecular gelation. Coordination with metal ions such as Ag( I ), Cu( II ), and Fe( III ) introduces structural reinforcement, enabling the formation of distinct 3D networks governed by metal-specific coordination geometries. Here, we present a comprehensive investigation into the temperature-responsive behavior (20–60 °C) of L2 and L1 + L2 , both in the absence and presence of Ag( I ), Dy( III ), Fe( III ), Cu( II ), and Ho( III ), using real-time small-angle neutron scattering (SANS). To probe long-term structural evolution/kinetics of self-assembly, real-time small-angle X-ray scattering (SAXS) was employed on L2 + Ag gels, complemented by differential scanning calorimetry (DSC) to evaluate thermal transitions. Our results reveal strikingly divergent gelation behaviors: L2 forms a highly rigid, covalent polymer-like network, while L1 + L2 exhibits remarkable thermal adaptability. Upon metal coordination, the assemblies exhibit pronounced crystallinity and exceptional thermal stability, as evidenced by persistent Bragg reflections and invariant d-spacings. Intriguingly, L2 : Fe (2 : 1) and L1 : L2 : Fe (0.5 : 0.5 : 1) in acetonitrile-d 3 (ACN-d 3 ) deviate from this trend, forming thermally labile amorphous gels. These systems show a complete loss of crystalline order, reduced Porod exponents—indicative of collapsed or branched fiber morphologies—and prominent melting and glass transition events in DSC. Fitting SANS and SAXS data to the correlation length model unveiled insightful nanostructural features. While most systems displayed minimal temperature-induced variation in mesh size or surface morphology, L2 : Ag in dimethyl sulfoxide-d 6 (DMSO-d 6 )/D 2 O and L2 : Fe (1 : 1) in ACN-d 3 exhibited a rare combination of thermally stable correlation lengths and increasing high- q exponents—strongly suggesting progressive fiber densification or surface smoothing within a robust gel framework. These findings highlight the tunability and structural resilience of supramolecular gels through precise control of ligand architecture, metal coordination, and temperature, offering valuable design principles for functional soft materials.

Pajoubpong, Jinnipha [Univ. of Cincinnati, OH (Uni↗
DOE OSTI2026

Ionic-content-driven restructuring of spirobisindane ionene networks: implications for mechanics, self-healing, and gas transport

Polymers of intrinsic microporosity (PIMs) offer exceptional gas permeability but remain brittle and susceptible to physical aging, limiting their durability in separation applications. Here, we introduce a reconfigurable microporous polymer network that uniquely integrates permanent PIM microporosity with autonomous, intrinsic self-healing driven by imidazolium-based ionic motifs. Spirobisindane units generate the intrinsic free-volume architecture, while an imidazolium-containing polyamide ionene supplies dynamic ionic and hydrogen-bonding interactions that reorganize under mild activation. Incorporation of imidazolium-based ionic liquids further tunes cohesion, mobility, and densification, enabling the network to relax, re-associate, and retain microporosity without structural collapse. Through a comprehensive multiscale approach combining spectroscopy, scattering, thermal and mechanical characterization with all-atom molecular dynamics and density functional theory calculations, we elucidate how ionic content, as a single control parameter that reshapes free-volume distributions, modulates local coordination environments, and governs relaxation and healing kinetics. At intermediate ionic loadings, the networks achieve rapid, repeatable self-healing while maintaining CO$_2$ selectivity, demonstrating an optimal balance between segmental mobility and structural integrity. By establishing how hierarchical ionic interactions couple structure, dynamics, and transport in microporous ionene networks, this work provides generalizable design rules for adaptive soft-matter systems that require simultaneous mechanical resilience, reconfigurability, and selective gas transport.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Thermoelectric properties of Yb{sub x}Eu{sub 1-x}Cd{sub 2}Sb{sub 2}

The thermoelectric performance of EuCd{sub 2}Sb{sub 2} and YbCd{sub 2}Sb{sub 2} was improved by mixed cation occupation. The composition, structure, and thermoelectric properties of Yb{sub x}Eu{sub 1-x}Cd{sub 2}Sb{sub 2} (x=0, 0.5, 0.75, and 1) have been investigated. Polycrystalline samples are prepared by direct reaction of the elements. Thermoelectric properties were investigated after densification of the materials by spark plasma sintering. Yb{sub x}Eu{sub 1-x}Cd{sub 2}Sb{sub 2} crystallizes in the P3m1 space group. The lattice parameters increase with the europium content. These materials show low electrical resistivity, high Seebeck coefficient, and low thermal conductivity together with high carrier concentration and high carrier mobility. ZT values of 0.88 and 0.97 are obtained for Yb{sub 0.5}Eu{sub 0.5}Cd{sub 2}Sb{sub 2} and Yb{sub 0.75}Eu{sub 0.25}Cd{sub 2}Sb{sub 2} at 650 K, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Hydrogenated amorphous silicon deposited under accurately controlled ion bombardment using pulse-shaped substrate biasing

We have applied pulse-shaped biasing to the expanding thermal plasma deposition of hydrogenated amorphous silicon at substrate temperatures {approx}200 deg. C and growth rates around 1 nm/s. Substrate voltage measurements and measurements with a retarding field energy analyzer demonstrate the achieved control over the ion energy distribution for deposition on conductive substrates and for deposition of conductive materials on nonconductive substrates. Presence of negative ions/particles in the Ar-H{sub 2}-SiH{sub 4} plasma is deduced from a voltage offset during biasing. Densification of the material at low Urbach energies is observed at a deposited energy <4.8 eV/Si atom and attributed to an increase in surface mobility of mobile species as well as well as surface atom displacement. The subsequent increase in Urbach energy >4.8 eV/Si atom is attributed to bulk atom displacement in subsurface layers. We make the unique experimental abservation of a decreasing Tauc band gap at increasing total hydrogen concentration - this allows to directly relate the band gap of amorphous silicon to the presence of nanovoids in the material.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Translational diffusion of cumene and 3-methylpentane on free surfaces and pore walls studied by time-of-flight secondary ion mass spectrometry

Mobility of molecules in confined geometry has been studied extensively, but the origins of finite size effects on reduction of the glass transition temperature, T{sub g}, are controversial especially for supported thin films. We investigate uptake of probe molecules in vapor-deposited thin films of cumene, 3-methylpentane, and heavy water using secondary ion mass spectrometry and discuss roles of individual molecular motion during structural relaxation and glass-liquid transition. The surface mobility is found to be enhanced for low-density glasses in the sub-T{sub g} region because of the diffusion of molecules on pore walls, resulting in densification of a film via pore collapse. Even for high-density glasses without pores, self-diffusion commences prior to the film morphology change at T{sub g}, which is thought to be related to decoupling between translational diffusivity and viscosity. The diffusivity of deeply supercooled liquid tends to be enhanced when it is confined in pores of amorphous solid water. The diffusivity of molecules is further enhanced at temperatures higher than 1.2-1.3 T{sub g} irrespective of the confinement.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Compression and strong rarefaction in high power impulse magnetron sputtering discharges

Gas compression and strong rarefaction have been observed for high power impulse magnetron sputtering (HIPIMS) discharges using a copper target in argon. Time-resolved ion saturation currents of 35 probes were simultaneously recorded for HIPIMS discharges operating far above the self-sputtering runaway threshold. The argon background pressure was a parameter for the evaluation of the spatial and temporal development of the plasma density distribution. The data can be interpreted by a massive onset of the sputtering flux (sputter wind) that causes a transient densification of the gas, followed by rarefaction and the replacement of gas plasma by the metal plasma of sustained self-sputtering. The plasma density pulse follows closely the power pulse at low pressure. At high pressure, the relatively remote probes recorded a density peak only after the discharge pulse, indicative for slow, diffusive ion transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Sintering dense NiZn ferrite by two-step sintering process

A two-step sintering process has been adopted to produce NiZn ferrite with composition of (NiO){sub 0.35}(ZnO){sub 0.57}(CuO){sub 0.08}(Fe{sub 2}O{sub 3}). The densification, microstructure, and magnetic properties of the ferrite have been investigated and compared with those of ferrites produced by the traditional final-stage sintering process. It was found that the sample produced by a two-step sintering process with a high temperature of 1200 deg. C and a lower temperature of 1100 deg. C attained more than 96% of the theoretical density and had a uniform microstructure with a small average grain size. It also exhibited good performances in terms of permeability and Q-factor. Hence, this would seem to be an effective method for producing dense ferrites with a microstructure composed of small and even grains, which is a very effective strategy for improving the magnetic properties of ferrites.

36 MATERIALS SCIENCE↗
DOE OSTI2011

The effect of He plasma treatment on properties of organosilicate glass low-k films

The effect of low-pressure He plasma on properties of nanoporous organosilicate glasses low-k films with 24% and 33% open porosity is studied. The influence of ions, VUV radiation, and metastable atoms are extracted separately using a special experimental system designed for this purpose. The low-k films treated in He plasma were exposed to O or H atoms in the downstream of high-pressure O{sub 2} or H{sub 2} rf discharge. The changes in chemical composition and structure occurring in low-k films were measured before and after all treatments. The loss probabilities of oxygen and hydrogen atoms on the low-k film surface were measured for both treated and pristine films. It is shown that the film pretreatment in He plasma leads to the noticeable densification of the top surface layer up to complete sealing all the films studied. The sealing layer prevents O atoms from deep penetration to the film bulk and carbon extraction. The sealing mechanism related to the joint impact of low-energy ions and VUV photons with metastable atoms in He plasma is discussed in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Synthesis and magnetic properties of Co-Ti-Bi codoped M-type barium ferrite

The effects of Co{sup 2+}, Ti{sup 4+}, and Bi{sup 3+} substitution on the microstructures and properties of low-temperature fired M-type barium hexaferrites have been studied in order to adapt the development of low-temperature cofired ferrites technology and produce gyromagnetic devices with a multilayer process. It is found that Bi{sup 3+} ions can enter into the 2a sublattice and consequently enhance the grain growth and densification due to the activation of the lattice, which in turn first lead to an increase and then a decrease of M{sub s}. The substitution of Bi{sup 3+} ions is beneficial to forming the M phase and lowers the sintering temperature to about 900 deg. C, which is ideal for cofiring with silver paste. Scanning electron microscope and x-ray diffraction analysis have shown that the samples have excellent crystalline grains with a uniform size about 1-2 {mu}m. Moreover, nonmagnetic Ti{sup 4+} ions prefer to enter the 4f{sub VI} octahedral sites, giving rise to the weakening of the strong 12k-4f{sub VI} superexchange path and thus the isotropic exchange energy approaches the other second-order terms on the magnetic Hamiltonian, such as the antisymmetric interaction or even the magnetocrystalline anisotropy. With increasing the substitution content, some Co{sup 2+} ions, which locate in octahedral 12k sites, give a strong planar contribution to the anisotropy. Therefore, M{sub s} and H{sub c} decrease with the Co-Ti-substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Preparation of Cu and Fly Ash Composite by Powder Metallurgy Technique

Cu and Fly Ash (FA) mixtures with different weight percentages were prepared. Pellets of the mixture powder were produced with the dimension of 17.7 mm in diameter and 10-15 mm in height. These different composites were compacted at a constant pressure of 280 MPa. One of the selected weight percentages was then compacted to form into pellet and sintered at different temperatures which were at 900, 950 and 1000 deg. C respectively for 2 hours. Density of green pellet was measured before sintered in furnace. After sintering, all the pellets with different temperatures were re-weighed and sintered density were calculated. The densification of the green and sintered pellets was required to be measured as one of the parameter in selection of the best material properties. Porosity of the pellet shall not be ignored in order to analyze the close-packed particles stacking in the pellet. SEM micrograph had been captured to observe the presence of pores and agglomeration of particles in the sample produced.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Manipulating Stress in Cu/low-k Dielectric Nanocomposites

The interaction of x-rays with organic dielectric materials, which alters their mechanical properties, affects values of stress generated within encapsulated Cu structures. In particular, the evolution of stress within submicron Cu interconnect structures encapsulated by an organosilicate glass can be investigated in situ using synchrotron-based x-ray diffraction. The overall geometry of the composite, along with the amount of irradiation, dictates the change in stress of the Cu features. A quantitative comparison of these findings to mechanical modeling results reveals two modes of modification within the dielectric film: a densification that changes the effective eigenstrain followed by an increase in elastic modulus.

36 MATERIALS SCIENCE↗
DOE OSTI2011

On the anelasticity and strain induced structural changes in a Zr-based bulk metallic glass

We report on the anelastic behavior of a cyclically loaded Zr{sub 62.5}Fe{sub 5}Cu{sub 22.5}Al{sub 10} bulk metallic glass well below its yield strength. The dynamic mechanical behavior of the glass is discussed on the basis of its structural and thermodynamic properties before and after tests. We show how the kinetically frozen anelastic deformation accumulates at room temperature and causes a structural relaxation and densification of the glass and further leads to its partial crystallization.

36 MATERIALS SCIENCE↗