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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Crystallographic map: A general lattice and basis formalism enabling efficient and discretized exploration of crystallographic phase space

Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present an algorithm for systematically exploring crystallographic phase space. Further, coupled with ab initio techniques, such as density functional theory, this algorithm offers an approach for exploring and tuning materials behavior, with a broad range of potential applications: particularly martensitic phase transformations and materials stability.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational Study of Mixing Solid Materials for CO2 Capture Technology

CO2 is one of the major combustion products that, once released into the air, can contribute to global climate change. Solid sorbents have been reported as promising candidates for CO2 sorbent applications due to their high CO2 absorption capacities at moderate working temperatures. By combining thermodynamic database mining with first-principles density functional theory and phonon lattice dynamics calculations, the National Energy Technology Laboratory has proposed and validated a theoretical screening methodology to identify the most promising CO2 sorbent candidates from a vast array of possible solid materials. The advantage of this method is that it identifies the thermodynamic properties of the CO2 capture reaction as a function of temperature and gas pressure without any experimental input beyond crystallographic structural information of the solid phases involved. The calculated thermodynamic properties of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. The selected CO2 sorbent candidates were further considered for experimental validations. In this presentation, the results of M2O/Al2O3 (M=Li, Na, K) mixtures (MAlO2 and M5AlO4) capturing CO2 will be demonstrated in detail.

Duan, Yuhua↗
NASA NTRS1974

Liquefaction dynamics of n-octadecane in cylindrical coordinates

The study presents one method of mathematically modeling the effects of gravity-induced free convection upon the melting phenomena of a finite paraffin slab. The theoretical model is based on the numerical computer solution of the solid phase and liquid phase energy equations, coupled with an imposed ideal-viscous flow approximation. An implicit alternating-direction technique is used as the finite-difference approximation for the basic energy equations in the numerical solution. The theoretical predictions are compared to experimental data from an annular test cell, in which n-octadecane, C18H38, was used as the test material. The results show that the model is a good first approximation to the solution of solid-liquid phase change involving gravity-induced free convection.

Bain, R. L.↗
NASA NTRS2021

A New Method for Simulating Photoprocesses in Astrochemical Models

We propose a new model for treating solid-phase photoprocesses in interstellar ice analogues. In this approach, photoionization and photoexcitation are included in more detail, and the production of electronically-excited (suprathermal) species is explic- itly considered. In addition, we have included non-thermal, non-diffusive chemistry to account for the low-temperature characteristic of cold cores. As an initial test of our method, we have simulated two previous experimental studies involving the UV irradiation of pure solid O2. In contrast to previous solid-state astrochemical model calculations which have used gas-phase photoabsorption cross-sections, we have em- ployed solid-state cross-sections in our calculations. This method allows the model to be tested using well-constrained experiments rather than poorly constrained gas-phase abundances in ISM regions. Our results indicate that inclusion of non-thermal reac- tions and suprathermal species allows for reproduction of low-temperature solid-phase photoprocessing that simulate interstellar ices within cold ( 10 K) dense cores such as TMC-1.

astrochemical modeling↗
DOE OSTI2026

Production and Improved Separation of Therapeutic Radionuclides Tb-161, Er-165, and Lu-177

This project resulted in the synthesis and utility of new solid-phase extractants using diglycolamide (DGA) extractants grafted onto mesoporous silica. We used DGA ligands that offer multidentate coordination sites for lanthanides and offer pre-arranged binding sites that may facilitate radiolanthanide metal binding. Also, the Hunter graduate student worked at University of Utah on production and separation of 161 Tb with high specific activity resulting in a publication. These are reported in the full text upload.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

BETO 2021 Peer Review - CAP Process Research

Combined Algal Processing (CAP) is an algae biorefining approach that employs pretreatment and extraction operations to fractionate algal biomass into an organic liquid phase containing lipids, an aqueous hydrolysate phase containing carbohydrates and protein, and a residual solid phase containing insoluble matter. Each of these fractions is upgraded to fuels and/or co-products, including non-isocyanate polyurethanes from unsaturated lipids, fuels from saturated lipids, fuel precursor carboxylic acids from the hydrolysate, and conductive carbons from the solid residue. Techno-economic analysis of multiple CAP configurations suggests that some configurations have a viable pathway to algal biofuels at $2.50/gallon of gasoline equivalent.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Electrochemical materials including solid and liquid phases

Electrochemical devices, and associated materials and methods, are generally described. In some embodiments, an electrochemical device comprises an electroactive material. The electroactive material may comprise an alloy having a solid phase and a liquid phase that co-exist with each other. As a result, such a composite electrode may have, in some cases, the mechanical softness to permit both high energy densities and an improved current density as compared to, for example, a substantially pure metal electrode.

Chiang, Yet-Ming↗
DOE OSTI2024

Microsphere LiMn 0.6 Fe 0.4 PO 4 /C cathode with unique rod-like secondary architecture for high energy lithium ion batteries

LiMn x Fe 1-x PO 4 /C is considered a promising next-generation cathode material with significant commercial potential, inheriting the safety of LiFePO 4 while offering higher energy densities. However, the extremely low conductivity and the Jahn-Teller effect induced by Mn 3+ limit its practical capacity and rate performance. Effective modifications can be achieved through particle nanonization and uniform carbon coating. Here, in this work, we synthesized microspherical LiMn 0.6 Fe 0.4 PO 4 /C cathode materials using a hydrothermal method combined with spray drying carbon coating. The cathode material exhibits a microsphere structure composed of aggregated nanorods with a uniform 3 nm carbon coating, showing good dispersibility, small specific surface area and high tap density. In-situ diffraction analysis showed that expanding the single-phase solid solution region during (de)lithiation can reduce the energy barrier for electron transport, improve the kinetics of the (dis)charge process, and enhance both cycling and rate performance. The initial capacity at 0.1C can reach 155 mAh/g, and the capacity remains at 133.5 mAh/g with a retention rate of 97.1 % after 300 cycles. The synergistic effect of particle nanonization and uniform carbon coating endows the LiMn x Fe 1-x PO 4 /C material with excellent electrochemical performance.

25 ENERGY STORAGE↗
NASA NTRS1986

Phase transitions and convection in icy satellites

The effects of solid-solid phase changes on subsolidus convection in the large icy moons of the outer solar system are considered. Phase transitions affect convection via processes that distort the phase change boundary and/or influence buoyancy through thermal expansion. Linear stability analyses are carried out for ice layers with a phase change at the midplane. Two exothermic phase transitions (ice I - ice II, ice VI - ice VIII) and two endothermic transitions (ice I - ice III, ice II - ice V) are considered. For the exothermic cases, the phase change can either impede or enhance whole-layer convection. For the endothermic cases, the phse change always inhibits whole-layer convective overturn and tends to enforce two-layer convection. These results play some constraints on possible models of icy satellite evolution and structure.

Bercovici, D.↗
DOE OSTI2023

Hot Rolling of ZK60 Magnesium Alloy with Isotropic Tensile Properties from Tubing Made by Shear Assisted Processing and Extrusion (ShAPE)

In the present work, we utilized Shear Assisted Processing and Extrusion (ShAPE), a solid-phase processing technique, to extrude hollow tubes of ZK60 Mg alloy. Hot rolling was performed on these as-extruded tubes (after slitting them longitudinally) to thickness reductions of 37%, 68%, and 93% to investigate their viability as rolling feedstock material. EBSD analysis showed the formation of twinned grains in the ShAPE processed material and a gradual re-orientation of the basal texture parallel to the extrusion direction with each rolling step. Moreover, an equiaxed grain size of 5.15 ± 3.39 μm was obtained in the ShAPE extruded material, and the microstructure was retained even after 93% rolling reduction. The rolled sheets also showed excellent tensile strengths and no mechanical anisotropy, a critical characteristic for formability. The unique microstructures developed and their excellent mechanical properties, combined with the ease of scalability of the process, make ShAPE a promising alternative to existing methods for producing rolling feedstock material.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Superconducting magnesium diboride films for levitation of laser targets

Inertial confinement fusion targets would benefit from being levitated inside hohlraums to avoid capsule support-related implosion perturbations. Levitation inside a magnetic trap requires coating the capsule with a thin film that is superconducting at 20 K. Such non-epitaxial film growth on non-planar substrates is challenging. Here, we study Mg vapor annealing and solid-phase reactive inter-diffusion methods to form superconducting magnesium diboride (MgB 2 ) films on different planar and spherical carbon substrates, evaluating glassy carbon, polycrystalline diamond made by chemical vapor deposition, and carbon deposited by magnetron sputtering of graphite targets. Thin films of B and Mg are produced by magnetron sputtering onto stationary planar or rolling spherical substrates and annealed at either 600 or 850 °C in Mg vapor. The films are characterized by a combination of high-energy ion scattering, electron microscopy, and magnetometry. Results show that the critical superconducting temperature of resultant films depends on film microstructure and oxygen impurity content. The formation of MgB 2 films is also strongly substrate dependent, even in this case of non-epitaxial growth. Important factors to consider are oxygen outgassing of the substrate during thermal processing, substrate surface roughness, and the matching of thermal expansion coefficients of different layers in the multilayer structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Microstructural evolution in Cu-Nb processed via friction consolidation

Immiscible alloys, whether in well-mixed or layered forms, are of increasing interest based on their novel structural and functional properties, such as enhanced thermal stability against grain growth or radiation-induced defect trapping at the interfaces. To address the need for new approaches to tailor microstructures, the microstructural development of an immiscible Cu-Nb alloy processed via friction consolidation of elemental powders is investigated. Friction consolidation is a solid-phase processing technique that imparts severe plastic strain into a deforming volume resulting in elevated temperatures below the melting temperature of the alloy. Two distinct processing pathways were chosen to understand the effect of thermomechanical conditions on the final microstructure. The microstructure was characterized using scanning electron microscopy, scanning transmission electron microscopy, and X-ray diffraction techniques. Path 1 exhibited larger strain, strain rate, and temperature as compared with path 2. In path 1, agglomerated Nb particles were present in the recrystallized ultrafine-grained Cu matrix, while in path 2 extremely fine and dispersed Nb particles were present in a highly deformed Cu matrix. In both pathways, supersaturation of Cu in Nb lattices was noted, but not vice-versa. The asymmetry in mixing is explained based on deformation-based, thermodynamic and kinetic factors. These findings provide a pathway for creation of novel tailored microstructures and improved properties in any number of binary immiscible alloy systems.

Cu-Nb alloys, Microstructural refinement, Friction↗
DOE OSTI2026

Orientation-tunable local crystallization of Si films enabled by atomic imprint crystallization

Here, in this paper, we demonstrate area-selective crystallization of amorphous Si into tunable crystal orientations enabled by atomic imprint crystallization (AIC), where an amorphous Si layer is crystallized by solid phase epitaxy (SPE) from an externally impressed single-crystalline Si template. Using micro-patterned single-crystalline Si templates, a limited area of an amorphous Si film, where the film surface and patterned template surface are in contact, is crystallized via SPE to create an array of crystallographically aligned dots embedded in amorphous matrix. Combining AIC from the top surface and conventional SPE from the substrate, we demonstrate the fabrication of an array of crystalline dots embedded in single-crystalline matrix with tunable in-plane rotation angle. The results indicate the high tunability of the crystallization process enabled by AIC, allowing precise control of crystallographic properties of thin films with area-selectivity; such capability opens opportunities for the design of new materials for a wide range of applications in materials science.

Amorphous↗
DOE OSTI2022

At-Line Sampling and Characterization of Pyrolytic Vapors from Biomass Feedstock Blends Using SPME-GC/MS-PCA: Influence of Char on Fast Pyrolysis

Solid-phase microextraction (SPME) coupled with GC-MS analysis was used for at-line sampling of pyrolytic vapors produced during fast pyrolysis of biomass. The pure and binary blends of switchgrass (SWG) and pine harvest residues (PT6) were used as feedstock. Sequential SPME sampling allowed for monitoring of changes in the pyrolysis vapors as char accumulated in the fluid bed. The concentration and composition of the vapors desorbed from the SPME fibers were investigated using GC-MS, and the data sets were then analyzed using principal component analysis (PCA) to compare the composition of the pyrolysis vapors over the course of the pyrolysis run. The chemical composition of both carbohydrate and lignin fragments varied as the char builds up in the reactor bed. Fragments derived from cellulose and xylan included anhydrosugars, furans and light oxygenated compounds. Lignin fragments included methoxyphenols, phenolic ketones and aldehydes, low molecular weight aromatics. The composition of the carbohydrate fragments changed more than the lignin fragments as the char build-up in the fluid bed. This combination of SPME-GC/MS-PCA were a novel, easy and effective method for measuring the composition and changes in the composition of pyrolysis vapors during the fast pyrolysis process. Here, this work also highlighted the effect of char build-up on the composition of the overall pyrolysis vapors.

09 BIOMASS FUELS↗
DOE OSTI2021

Entropy-driven melting point depression in fcc HEAs

High Entropy Alloys (HEAs) are an increasingly dominant alloy design paradigm. The premise of entropic stabilization of single-phase alloys has motivated much of the research on HEAs. Chemical complexity may indeed help stabilize single alloy phases relative to other lower-entropy competing solid phases. Paradoxically, this complexity may de-stabilize these alloys against the liquid phase, potentially limiting the application space of HEAs at elevated temperatures. In this work, we carry out a comprehensive investigation of the phase stability in the fcc CoCrFeMnNiV-Al HEA space using a state of the art CALPHAD database. By using modern visualization techniques and statistical analysis we examine the trade-off between chemical complexity and stability against the liquid state and identify a potentially difficult to overcome barrier for development of high temperature alloys, at least within the conventional fcc HEA space. Here, limited experimental data seem to be consistent with this analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Vibrational Dynamics and Phase Transitions of Hydrazine to 50 GPa

The high pressure behavior of hydrazine, N 2 H 4 , has been investigated to 50 GPa at room temperature using infrared and Raman spectroscopy to explore pressure induced phase transitions and changes in hydrogen bonding. Three solid–solid phase transitions were detected at 11, 21, and 32 GPa on room temperature compression through dramatic changes in the lattice vibration and N–H stretching regions with increasing pressure in both measurement techniques. The transition to phase IV, which appears at 32 GPa, exhibits increased hydrogen bonding with significant hysteresis, persisting to 9 GPa on decompression. This work presents a detailed analysis of the pressure dependence of mode shifts and calculations of mode Grüneisen parameters as well as a determination of an approximate thermodynamic Grüneisen parameter. We compare these results to the behavior of other small molecular materials such as ammonia and water and explore the evolution of hydrogen bonding in hydrazine toward the symmetrically hydrogen bonded state, which has previously been suggested by theoretical computations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

An experimental and theoretical evaluation of increased thermal diffusivity phase change devices

This study was to experimentally evaluate and mathematically model the performance of phase change thermal control devices containing high thermal conductivity metal matrices. Three aluminum honeycomb filters were evaluated at five different heat flux levels using n-oct-adecane as the test material. The system was mathematically modeled by approximating the partial differential equations with a three-dimensional implicit alternating direction technique. The mathematical model predicts the system quite well. All of the phase change times are predicted. The heating of solid phase is predicted exactly while there is some variation between theoretical and experimental results in the liquid phase. This variation in the liquid phase could be accounted for by the fact that there are some heat losses in the cell and there could be some convection in the experimental system.

White, S. P.↗
NASA NTRS1972

Phase equilibria in fluid mixtures at high pressures - The He-CH4 system.

An experimental study of phase equilibria in the He-CH4 system has been carried out over the temperature range 95 to 290 K and at pressures to 10,000 atm. The experimental results consist of equilibrium phase composition for twenty-eight isotherms in the region of coexistence of two fluid phases, together with the pressure-temperature trace of the three-phase boundary at which a CH4-rich solid phase is in equilibrium with the two fluid phases. The system exhibits a fluid-fluid phase separation which persists to temperatures and pressures beyond the range of this experiment. These findings are relevant to problems of deep atmosphere and interior structures in the outer planets.-

Streett, W. B.↗