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Results for “PHASE STABILITY”

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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

First-principles investigation of the vacancy effect on the electronic properties in M{sub 2}AlC(M = V and Nb)

First principles calculations have been performed to study the mono-vacancy formation energies and electronic properties of M{sub 2}AlC (M = V and Nb) compound. The results show that the M mono-vacancy has a maximum formation energy. While the C mono-vacancy has a minimum formation energy, which means that the C mono-vacancy is the energetically most favorable in M{sub 2}AlC. The d-electrons of M element contribute most to the DOS of M{sub 2}AlC around the Fermi level, it implies that the conductivity of M{sub 2}AlC comes from the transition metal M. The M-C bond is stronger than the M-Al bond, which is caused by the strong hybridization energy peak between M and C atom. In addition, the M-C bond is weaken in the presence of the M or C mono-vacancy. The cell volumes are reduced when the mono-vacancy is formed. These results help us to understand the origin of the defect-related properties and phase stability of V{sub 2}AlC and Nb{sub 2}AlC under extreme environment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetocaloric Effect in Lightly‐Doped Fe 5 Si 3 Single Crystals

Abstract Development of promising new materials for above room temperature magnetic cooling applications relies on careful balancing of structure and composition to maximize accessible metastable phases that can drive a strong magnetocaloric effect (MCE). However, the working temperatures of these materials may fall outside of desired application windows. In this work, it is shown that it is possible to control metastable phase stability temperatures of Fe 5 Si 3 through selection of appropriate spin and charge doping. Here, the parent material's desired structure appears only within a narrow temperature range from 1098 to 1303 K. Doping with Mn and P is shown to allow stabilization of the parent's high temperature phase and resulting MCE to room temperature. The structural and magnetic properties, and the magnetocaloric effect of single crystal Fe 4.83 Mn 0.16 Si 2.91 P 0.09 (FMSP) are investigated experimentally and theoretically. A first‐order magneto‐elastic transition is observed at 348 K, where magnetic onset is accompanied by a change in lattice volume without an apparent change in crystal symmetry. Although the trace Mn and P doping are found to decrease the T C , the maximum magnetic entropy change Δ S Max ( T ) and the relative cooling power (RCP) of FMSP are enhanced compared to polycrystalline Fe 5 Si 3 . As a result, an intrinsically broader entropy change over a larger temperature span is generated in the lightly doped single crystal of Fe 5 Si 3 . The magnetic moment of the system is also enhanced. Density functional theory (DFT) calculations are performed to gain microscopic insights into the experimental findings. The results suggest that the hexagonal Fe 5 Si 3 is a new giant room temperature MCE material that is on par with La–Fe–Si and Fe‐Mn‐P‐Si systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments

Hf-Ni is an important binary system for high temperature alloys and shape memory alloys which has been investigated several times in the literature but often using samples of Hf contaminated by Zr. The thermodynamics of this system are remodeled in this work based on first-principles calculations and additional experiments using Hf with relatively low Zr contamination (0.25 wt. %). Diffusion couples in the Ni-rich portion of the Hf-Ni system heat treated at 1173, 1273 and 1373 K are used to measure phase stability and Hf solubility in the fcc phase. The solubility observed in fcc Ni from Ni/Ni 50 Hf 50 (at.%) diffusion couples is larger than that observed in previous experiments. These results are the only source fit to during modeling of the fcc solubility to mitigate effects from Zr contamination. Data in the literature suggests that the high temperature crystal structure of the B33 NiHf phase is, in fact, the B2 structure. High temperature synchrotron measurements provide confirmation of this crystal structure. Modeling of the B2 phase was aided by first-principles calculations using special quasi-random structures (SQS). Finally, the present CALPHAD model will prove useful when designing shape memory alloys containing Hf and when modeling the Hf activity in Ni-base high temperature alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Harnessing metastability for grain size control in multiprincipal element alloys during additive manufacturing

Abstract Controlling microstructure in fusion-based metal additive manufacturing (AM) remains a significant challenge due to the many parameters that directly impact solidification condition. Multiprincipal element alloys (MPEAs), also known as high entropy alloys, offer a vast compositional space to design for microstructural engineering due to their chemical complexity and exceptional properties. Here, we use the FeMnCoCr system as a model platform for exploring alloy design in MPEAs for AM. By exploiting the decreasing stability of the face-centered cubic phase with increasing Mn content, we achieve notable grain refinement and breakdown of epitaxial columnar grain growth. We employ a multifaceted approach encompassing thermodynamic modeling, operando synchrotron X-ray diffraction, multiscale microstructural characterization, and mechanical testing to gain insight into the solidification physics and its ramifications on the resulting microstructure of FeMnCoCr MPEAs. This work aims toward tailoring desirable grain sizes and morphology through targeted manipulation of phase stability, thereby advancing microstructure control in AM applications.

Wakai, Akane↗
NASA NTRS1974

Low distortion automatic phase control circuit

A voltage controlled phase shifter is rendered substantially harmonic distortion free over a large dynamic input range by employing two oppositely poled, equally biased varactor diodes as the voltage controlled elements which adjust the phase shift. Control voltages which affect the bias of both diodes equally are used to adjust the phase shift without increasing distortion. A feedback stabilized phase shifter is rendered substantially frequency independent by employing a phase detector to control the phase shift of the voltage controlled phase shifter.

Hauge, G.↗
NASA NTRS1984

Doppler System Phase Transfer Functions for a System with an X-band Uplink and X-band and S-band Downlinks

A new DSN RF system is being developed that transmits at X-band and receive at both X-band and S-band. End-to-end tests are planned to measure the phase stability of this system. Equations for the phase transfer functions between the error sources in the system and the X-band and S-band Doppler extractor outputs are derived. This analysis considers both test modes, using a test translator, and actual spacecraft tracking where the spacecraft is at some distance from the DSN station. The results indicate that the proposed end-to-end tests will not accurately reflect the error that occurs during actual spacecraft tracking.

Koerner, M. A.↗
NASA NTRS1991

Aeroservoelastic stabilization techniques for hypersonic flight vehicles

The potential of Hybrid Phase Stabilization (HPS), particularly for highly unstable aircraft, using a hypersonic flight vehicle (HSV) as a relevant example, is discussed. The development of HPS is presented and the result is compared with that generated using a conventional gain stabilization technique. Since HPS was not addressed in the MIL-spec requirements, a preliminary residual response metric was developed to provide guidance in assessing HPS.

Chan, Samuel Y.↗
NASA NTRS1991

Aeroservoelastic stabilization techniques for hypersonic flight vehicles

The potential of Hybrid Phase Stabilization (HPS), particularly for highly unstable aircraft, using a hypersonic flight vehicle (HSV) as a relevant example, is discussed. The development of HPS is presented and the result is compared with that generated using a conventional gain stabilization technique. Since HPS was not addressed in the MIL-spec requirements, a preliminary residual response metric was developed to provide guidance in assessing HPS.

Cheng, Peter Y.↗
DOE OSTI2019

First-Principles Investigation of Half-Metallic Ferromagnetism of a New 1:1:1:1 Type Quaternary Heusler Compound YRhTiSi

First-principles theory was applied to study the electronic, magnetic, and half-metallic behaviors of a new Y-based equiatomic quaternary Heusler compound YRhTiSi. We will come to study the physical properties of this compound and find it has the half-metallic nature in the ferromagnetic (FM) state. The total magnetic moment of this compound YRhTiSi is 2 μ{sub B}, which follows the famous Slater-Pauling rule, Mt = Zt − 18, Mt is the total magnetic moment and Zt is the total number of valence electrons. Based on its equilibrium and strained lattice constants, the magnetic and half-metallic behaviors of this compound have been discussed in detail. And we find that the H–M gap and the band gap can be regulated through the effect of uniform strain and the tetragonal deformation. A large H–M gap of 0.48 eV has been found in our work, which is nearly larger than any previous study. Furthermore, the formation and cohesive energies have also been discussed in our work to examine the phase stability of YRhTiSi. This theoretical investigation provides further insight into the application of Y-based compounds as spintronic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structural and Thermal Validations of Y{sub 3}Ba{sub 5}Cu{sub 8}O{sub 18} Composites Synthesized via Citrate Sol-Gel Spontaneous Combustion Method

The fabrication of single-phase superconductors enabled promising advancements in a wide range of technological applications. Numerous parameters including processing temperature, thermal cycle, chemical composition, doping, and atmosphere will be carefully addressed and optimized. This paper investigates phase stability and compound formation of Y{sub 3}Ba{sub 5}Cu{sub 8}O{sub y} (Y-358) preform powders which were sintered at different temperatures. The precursor powder synthesized via chemical route and employing spontaneous combustion technique, respectively. The presence of Y-358 and YBa{sub 2}Cu{sub 3}O{sub 7-δ} (Y-123) phases in composites sintered at different temperatures with varied phase fractions were further confirmed through Rietveld refinement. The formation of Y-123 phase is dominant in all samples and composite was sintered at 900 °C, which was exhibited higher as compared to Y-358 phase content. The decomposition of different phases present in the composites and reaction temperatures were investigated with simultaneous differential thermal and thermogravimetry analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Thermodynamics of gallium-stabilized delta-plutonium: A high-temperature drop calorimetry study

Throughout the Cold War (1947–1991), both the United States and the former Soviet Union independently derived a phase diagram for the Pu-Ga system that has different implications on Pu phase stability. In the phase diagram produced by the United States, the Pu δ-phase is thermodynamically stable at room temperatures when Ga content is between 2 and 9 at. %. The diagram produced by the Soviet Union shows the δ-phase undergoing an eutectoid decomposition into the α-Pu + α-Pu 3 Ga at 7.9 at. % Ga and 370 K. This would suggest that Ga-stabilized δ-Pu is metastable with respect to α-Pu + α-Pu 3 Ga at 298 K. To investigate this, and the thermodynamic behavior of Ga in the FCC lattice of δ-Pu, we have utilized high-temperature drop calorimetry to study the enthalpy of formation of two δ-Pu 1−x Ga x compositions. In doing so, mixing models (regular and subregular) were developed to understand the thermodynamic behavior of Ga in the FCC lattice of δ-Pu and found a strong departure from ideal conditions, which suggests Ga ordering in the FCC lattice of δ-Pu. Overall, it was found that δ-Pu 1−x Ga x is enthalpically metastable with respect to α-Pu + Pu 3 Ga at 298 K.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Theoretical investigations on the structure and properties of p-n-alkoxy benzoic acid based liquid crystals

The present study focused on the structural conformations, alkoxy chain lengths and mesogenic properties of two mole of alkoxy benzoic acid(nOBA) and one mole of suberic acid (SA) hydrogen bonded (nOBASA) complexes (n=8 to 10) by density functional theory (DFT) calculations and the Fourier Transform Infrared (FT-IR) spectrum. The intermolecular hydrogen bond formation was confirmed by the optimized geometric bond lengths and bond angles obtained by computation. Using the natural bond orbital (NBO) analysis, the stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed. Results obtained shows that the charge in electron density (ED) in σ*and π* antibonding orbital and second order delocalization energies E(2) authorizes the occurrence of intermolecular charge transfer. The molecular electrostatic potential (MEP) surface map is plotted over the optimized geometry of the molecule to obtain the chemical reactivity of the molecule. From the local charge distributions, the mesomorphic behavior and the nematic phase stabilities for each of the molecule have been predicted. Finally the calculated result is applied to simulated infrared spectra of 8OBASA mesogens which shows good agreement with the observed spectra. The comparison of the theoretical results obtained with the experimental ones shows the reliability of this DFT method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Novel Superionic Na Conductors for Solid‐State Na batteries: Materials and Interface

This project aims to advance the fundamental understanding on how the cation or anion doping influence on the crystal structure, phase stability and ion transport of novel Na superionic conductors. Specifically, we focus on the Na 3-x A x SbS 4-y X y family solid electrolytes (A: cation dopant, X: anion dopant), a class of promising materials for all-solid-state sodium batteries owing to their high ionic conductivity and compositional tunability. By integrating materials synthesis, neutron scattering, and electrochemical characterization and theoretical simulations, this project sees to elucidate 1) how does the synthesis approaches (solid-state reaction, low-temperature reaction) on the phase purity and doping process; 2) how chemical doping (A: cation dopants such as Sn; X: anion dopants such as Se, F) modulate lattice dynamics and Na+ migration as well as interface stability toward Na metal. Specifically, this project’s proposed technology involves three objectives: (1) synthesize novel Na-ion conductors (anion or cation doped Na 3 SbS 4 ) with high phase purity and examine their structural features (e.g., phase stability); (2) understand Na-ion conductive properties of new Na-ion conductors through a combination of experimental characterizations and theoretical simulations; (3) investigate the interface stability of novel Na superionic conductors with electrode materials in solid-state Na batteries. These objectives will be achieved through combined experimental synthesis/characterizations and computational approaches. The obtained knowledge will provide a comprehensive synthesis-structure-property correlation, enabling the rational design of novel solid-state conductors with excellent conductivity and stability.

25 ENERGY STORAGE↗
DOE OSTI2018

A New Approach to Processing Rutile from Ilmenite Ore Utilizing the Instability of Pseudobrookite

Rutile (TiO{sub 2}) is a vital industrial material used in pigments and in many other valuable chemicals. A new production process to synthesize rutile from natural ilmenite ore and therefore overcome the environmental problems associated with conventional rutile extraction processes was developed. Because the simple phase separation of ilmenite (FeTiO{sub 3}) into Fe{sub 2}O{sub 3} and TiO{sub 2} occurs due to air oxidation, extracting TiO{sub 2} by removing Fe{sub 2}O{sub 3} may be possible if pseudobrookite (Fe{sub 2}TiO{sub 5}), known as a stable compound in the Fe{sub 2}O{sub 3}-TiO{sub 2} system at higher temperatures, is of unstable phase in the lower-temperature range. In order to clarify the potential of this new approach, the phase stability of pseudobrookite in the lower-temperature range is discussed. The free energy of formation of pseudobrookite from the respective pure oxides was measured at temperatures ranging from 1073 K to 1473 K by the chemical equilibrium technique using Al{sub 2}O{sub 3} as the reference oxide. The observed free energy is given as a function of temperature: ∆G{sup 0} = 7715 − 7.7T (J/mol). The results indicate that pseudobrookite has an unstable phase below 929 K. This has important industrial implications as a new approach to producing synthetic rutile from ilmenite ore by oxidation at low temperatures and acid leaching.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Highly stable polarization independent Mach-Zehnder interferometer

We experimentally demonstrate optical Mach-Zehnder interferometer utilizing displaced Sagnac configuration to enhance its phase stability. The interferometer with footprint of 27×40 cm offers individually accessible paths and shows phase deviation less than 0.4° during a 250 s long measurement. The phase drift, evaluated by means of Allan deviation, stays below 3° or 7 nm for 1.5 h without any active stabilization. The polarization insensitive design is verified by measuring interference visibility as a function of input polarization. For both interferometer's output ports and all tested polarization states the visibility stays above 93%. The discrepancy in visibility for horizontal and vertical polarization about 3.5% is caused mainly by undesired polarization dependence of splitting ratio of the beam splitter used. The presented interferometer device is suitable for quantum-information and other sensitive applications where active stabilization is complicated and common-mode interferometer is not an option as both the interferometer arms have to be accessible individually.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Synthesis and Structural Characterization of Sb-Doped TiFe{sub 2}Sn Heusler Compounds

Ternary Heusler compounds form a numerous class of intermetallics, which include two families with general compositions ABC and AB{sub 2}C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made possible by adjusting the chemical composition, these materials are currently considered for the possible use in sustainable technologies such as solar energy and thermoelectric conversion. According to theoretical predictions, Sb substitution in the TiFe{sub 2}Sn full-Heusler compound is thought to yield band structure modifications that should enhance the thermoelectric power factor. In this work, we tested the phase stability and the structural and microstructural properties of such heavily doped compounds. We synthesized polycrystalline TiFe{sub 2}Sn{sub 1−x}Sb{sub x} samples, with x = 0, 0.1, 0.2 and 1.0 by arc melting, followed by an annealing treatment. The structural characterization, performed by x-ray powder diffraction and microscopy analyses, confirmed the formation of the pseudo-ternary Heusler structure (cF16, Fm-3m, prototype: MnCu{sub 2}Al) in all samples, with only few percent amounts of secondary phases and only slight deviations from nominal stoichiometry. With increasing Sb substitution, we found a steady decrease in the lattice parameter, confirming that the replacement takes place at the Sn site. Quite unusually, the as-cast samples exhibited a higher lattice contraction than the annealed ones. The fully substituted x = 1.0 compound, again adopting the MnCu{sub 2}Al structure, does not form as stoichiometric phase and turned out to be strongly Fe deficient. The physical behavior at room temperature indicated that annealing with increasing temperature is beneficial for electrical and thermoelectrical transport. Moreover, we measured a slight improvement in electrical and thermoelectrical properties in the x = 0.1 sample and a suppression in the x = 0.2 sample, as compared to the undoped x = 0 sample.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Density-functional theory for plutonium

We review here developments in the theoretical description and understanding of plutonium in terms of a metal with itinerant (band) 5f electrons. Within this picture most facets of this remarkable and anomalous material are accurately described by first-principle, parameter-free, density-functional-theory (DFT) calculations. We show that the model explains plutonium’s phase stability, elasticity, lattice vibrations, electronic structure, alloy properties, and magnetism. Fluctuations are addressed by means of constrained DFT calculations and new light is shed on the anomalous properties of δ plutonium, including explaining its negative thermal expansion. Effects of alloying and point defects in plutonium are also addressed. It is further emphasized that strong electron correlations, originating from a large intra-atomic Coulomb repulsion (~4 eV) of the 5f electrons, that has often been assumed for plutonium in the literature, is inconsistent with the experimental phase diagram of plutonium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗