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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

High-pressure behavior of 3.65 Å phase: Insights from Raman spectroscopy

Abstract The 3.65 Å phase [MgSi(OH)6] is a hydrous phase that is predicted to be stable in a simplified MgO-SiO2-H2O (MSH) ternary system at pressures exceeding 9 GPa. Along cold subduction zones, it is likely to transport water, bound in its crystalline lattice, into the Earth’s interior. The 3.65 Å phase consists of Mg and Si octahedral sites attached to the hydroxyl group that forms a hydrogen bond and is predicted to undergo pressure-induced symmetrization of the hydrogen bond. Therefore, in this study, we investigate the high-pressure behavior of the 3.65 Å phase using Raman spectroscopy. We have conducted five distinct compressions up to ~60 GPa using two different pressure-transmitting media—alcohol mixture and neon. At ambient conditions, we identified vibrational modes using complementary first-principles simulations based on density functional perturbation theory. Upon compression, we note that the first derivative of the vibrational modes in the lattice region stiffens, i.e., b1lattice > 0. In contrast, the hydroxyl region softens, i.e., b1OH > 0. This is indicative of the strengthening of hydrogen bonding upon compression. We noticed a significant broadening of vibrational modes related to hydroxyl groups that are indicative of proton disorder. However, within the maximum pressures explored in this study, we did not find evidence for pressure-induced symmetrization of the hydrogen bonds. We used the pressure derivative of the vibrational modes to determine the ratio of the bulk moduli and their pressure derivative. We note that the smaller bulk moduli of hydrous phases compared to the major mantle phases are compensated by significantly larger pressure derivatives of the bulk moduli for the hydrous phases. This leads to a significant reduction in the elasticity contrast between hydrous and major mantle phases. Consequently, the detection of the degree of mantle hydration is likely to be challenging at greater depths.

Geochemistry & Geophysics↗
DOE OSTI2020

Tight-Binding-Based Method for Simulations of Complex Materials with Accompanying Database

The NRL-Tight-Binding (NRL-TB) method has been applied successfully to many monatomic, binary, and a few ternary systems. The method consists of a fit to Density Functional Theory (DFT) results and has transferability beyond the fitted DFT database including performing tight-binding molecular dynamics simulations. We are working on a new website with a detailed guide of how to use the method in performing the fit to DFT results (Fitting Code) and obtaining non-orthogonal TB parameters expressed in a polynomial form as environment-dependent Slater-Koster parameters (on-site terms), and neighbor distance-dependent Hamiltonian and Overlap terms. These parameters are then used in a Static Code to verify or make predictions for large systems often beyond the computational capabilities of standard DFT codes. Our starting point was a website developed at NRL some years ago which NRL no longer supports. We have now been augmenting that website with new examples of expanding the original capabilities of the method such as incorporating in the codes f-electron states. Our website (esd.cos.gmu.edu/tb) contains two separate branches: One named NRL-TB with the full documentation of the method including source codes and examples. The other branch, named ESD-dB, is a library of electronic structure calculations for all the monatomic elements (a subset of the elements also found in a recent book by the author of this proposal. See reference 22) and an approximately 700 hundred compounds in specific crystal structures. We discuss below the progress made so far in improving and expanding the capabilities of our TB method and the plans for further extensions of our approach.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A versatile approach to stabilize liquid-liquid interfaces using surfactant self-assembly

Stabilizing liquid–liquid interfaces, whether between miscible or immiscible liquids, is crucial for a wide range of applications, including energy storage, microreactors, and biomimetic structures. In this study, a versatile approach for stabilizing the water-oil interface is presented using the morphological transitions that occur during the self-assembly of anionic, cationic, and nonionic surfactants mixed with fatty acid oils. The morphological transitions underlying this approach are characterized and extensively studied through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. Dissipative particle dynamics (DPD) as a simulation tool is adopted to investigate these morphological transitions both in the equilibrium ternary system as well as in the dynamic condition of the water-oil interface. Such a versatile strategy holds promise for enhancing applications such as liquid-in-liquid 3D printing. Moreover, it has the potential to revolutionize a wide range of fields where stabilizing liquid–liquid interfaces not only offers unprecedented opportunities for fine-tuning nanostructural morphologies but also imparts interesting practical features to the resulting liquid shapes. These features include perfusion capabilities, self-healing, and porosity, which could have significant implications for various industries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Developments in Processing Criteria for Iron Phosphate Waste Form Design for Treating Electrorefiner Salt Wastes

This report describes work done under a Nuclear Energy University Partnership (NEUP) project that included a collaborative effort between Pacific Northwest National laboratory, University of Nevada Reno, University to Utah, and Missouri University of Science and Technology. In this project, the main goals were the following: (1) to assess H3PO4 dechlorination parameters for halide removal from salt simulants, (2) to evaluate crucible compatibility with iron phosphate glass melts, and (3) to evaluate waste form properties within a ternary system of P2O5 (added as H3PO4), Fe2O3 and fission product simulants.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1972

Rebalance electronics

Two basic types of strapdown gyroscope rebalance-electronics were analyzed and compared. These two types were a discrete-pulse ternary system and a width-modulated binary system. In the analyses, major emphasis was placed on the logic sections, the H-switches, the precision voltage reference loops, the noise performance, common-mode rejection, and loop compensation. Results of the analyses were used in identifying specific advantages and disadvantages of system details and in making accuracy and resolution comparisons. Sound engineering principles were applied in the development of both systems; however, it was concluded that each system has some disadvantages that are amenable to improvement.

Blalock, T. V.↗
NASA NTRS1972

Amorphous magnetism in fcc Vicalloy 2

The results of magnetization and Mossbauer experiments are reported which give evidence for superparamagnetism in the quenched face centered cubic (gamma) phase of the ternary system Fe(0.34)C(0.52)V(0.14) (Vicalloy 2). while the magnetization data agree with the limited data of Nesbitt et al., this more complete study shows clearly that this alloy does not acquire long-range ferromagnetic order, nor does it indicate either antiferromagnetic long-range ordering or mictomagnetic behavior, down to 4.2 K. The data can best be described as resulting from ferromagnetic clusters in a weakly magnetic lattice. The Mossbauer data show a slightly broadened single line spectrum of 300 K which broadens with decreasing temperature without development of resolvable hyperfine splitting down to 4.2 K. The broadening is attributed to relaxation effects associated with magnetic cluster coalescence.

Cusick, J. P.↗
NASA NTRS1976

Energy Conversion Alternatives Study (ECAS), Westinghouse phase 1. Volume 7: Metal vapor Rankine topping-steam bottoming cycles

Adding a metal vapor Rankine topper to a steam cycle was studied as a way to increase the mean temperature at which heat is added to the cycle to raise the efficiency of an electric power plant. Potassium and cesium topping fluids were considered. Pressurized fluidized bed or pressurized (with an integrated low-Btu gasifier) boilers were assumed. Included in the cycles was a pressurizing gas turbine with its associated recuperator, and a gas economizer and feedwater heater. One of the ternary systems studied shows plant efficiency of 42.3% with a plant capitalization of $66.7/kW and a cost of electricity of 8.19 mills/MJ (29.5 mills/kWh).

Deegan, P. B.↗
NASA NTRS1980

Heat storage in alloy transformations

Heats of transformation of eutectic alloys were measured for many binary and ternary systems by differential scanning calorimetry and thermal analysis. Only the relatively cheap and plentiful elements Mg, Al, Si, P, Ca, Cu, Zn were considered. A method for measuring volume change during transformation was developed using x-ray absorption in a confined sample. Thermal expansion coefficients of both solid and liquid states of aluminum and of its eutectics with copper and with silicon also were determined. Preliminary evaluation of containment materials lead to the selection of silicon carbide as the initial material for study. Possible applications of alloy PCMs for heat storage in conventional and solar central power stations, small solar receivers and industrial furnace operations are under consideration.

Birchenall, C. E.↗
NASA NTRS1982

Nicral ternary alloy having improved cyclic oxidation resistance

NiCrAl alloys are improved by the addition of zirconium. These alloys are in the Beta or gamma/gamma' + Beta region of the ternary system. Zirconium is added in a very low amount between 0.06 and 0.20 weight percent. There is a narrow optimum zirconium level at the low value of 0.13 weight percent. Maximum resistance to cyclic oxidation is achieved when the zirconium addition is at the optimum value.

Barrett, C. A.↗
NASA NTRS1986

Composition optimization of self-lubricating chromium carbide-based composite coatings for use to 760 deg C

This paper describes new compositions of self-lubricating coatings that contain chromium carbide. A bonded chromium carbide was used as the base stock because of the known excellent wear resistance and the chemical stability of chromium carbide. Additives were silver and barium fluoride/calcium fluoride eutectic. The coating constituents were treated as a ternary system consisting of: (1) the bonded carbide base material, (2) silver, and (3) the eutectic. A study to determine the optimum amounts of each constituent was performed. The various compositions were prepared by powder blending. The blended powders were then plasma sprayed onto superalloy substrates and diamond ground to the desired coating thickness. Friction and wear studies were performed at temperatures from 25 to 760 C in helium and hydrogen. A variety of counterface materials were evaluated with the objective of discovering a satisfactory metal/coating sliding combination for potential applications such as piston ring/cylinder liner couples for Stirling engines.

Dellacorte, C.↗
NASA NTRS1987

Composition optimization of self-lubricating chromium-carbide-based composite coatings for use to 760 C

This paper describes new compositions of self-lubricating coatings that contain chromium carbide. A bonded chromium carbide was used as the base stock because of the known excellent wear resistance and the chemical stability of chromium carbide. Additives were silver and barium fluoride/calcium fluoride eutectic. The coating constituents were treated as a ternary system consisting of: (1) the bonded carbide base material, (2) silver, and (3) the eutectic. A study to determine the optimum amounts of each constituent was performed. The various compositions were prepared by powder blending. The blended powders were then plasma sprayed onto superalloy substrates and diamond ground to the desired coating thickness. Friction and wear studies were performed at temperatures from 25 to 760 C in helium and hydrogen. A variety of counterface materials were evaluated with the objective of discovering a satisfactory metal/coating sliding combination for potential applications such as piston ring/cylinder liner couples for Stirling engines.

Dellacorte, Chris↗
NASA NTRS1991

Constitution of pseudobinary hypoeutectic beta-NiAl + alpha-V alloys

The formation of pseudobinary eutectics between NiAl (beta) and V (alpha) at high temperatures was investigated as a possible way of improving the ductility and toughness of the alloy. It is found that a pseudobinary eutectic, characterized by a large beta+alpha field, is formed in the Ni-Al-V ternary system below about 1370 C. The high-temperature solubility of V in beta is about 14 percent, decreasing markedly with decreasing temperature and increasing Al content above 50 at. pct Al. The pseudobinary hypoeutectic exibits crack resistance under indentation loading.

Cotton, J. D.↗
NASA NTRS1992

Electronic and total energy properties of ternary and quaternary semiconductor compounds, alloys and superlattices

This proposal was mainly concerned with the theoretical study of semiconductor compounds, alloys, and superlattices of interest for photovoltaic applications. In the last year (1991) a study was devoted to metal/graphite bonding in relation to use of graphite fiber reinforcement of Cu for high thermal conductivity applications. The main research topics addressed during the full period of the grant are briefly described: studies of the In-Ga-As ternary system; band-offsets at common anion and InAs/GaSb/AlSb heterojunctions; alloy theory (cluster variation method); and Cu/graphite bonding. Most of the work was described more extensively in previous yearly reports and renewal applications and in publications. The last topic is described more fully in a separate report attached. A list of publications resulting directly from this grant or from other grants but related to this work and of conference presentations is given at the end.

Lambrecht, Walter R. L.↗
NASA NTRS1997

Pressure Effects in Droplet Combustion of Miscible Binary Fuels

The objective of this research is to improve understanding of the combustion of binary fuel mixtures in the vicinity of the critical point. Fiber-supported droplets of mixtures of n-heptane and n-hexadecane, initially 1 mm in diameter, were burned in room-temperature air at pressures from 1 MPa to 6 MPa under free-fall microgravity conditions. For most mixtures the total burning time was observed to achieve a minimum value at pressures well above the critical pressure of either of the pure fuels. This behavior is explained in terms of critical mixing conditions of a ternary system consisting of the two fuels and nitrogen. The importance of inert-gas dissolution in the liquid fuel near the critical point is thereby re-emphasized, and nonmonotonic dependence of dissolution on initial fuel composition is demonstrated. The results provide information that can be used to estimate high-pressure burning rates of fuel mixtures.

Mikami, Masato↗