Engineering Papers⌕ Search

SEARCH · Engineering Papers

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Studies on the thermal stability of BiCuSeO

BiCuSeO based materials have been reported as very promising thermoelectric materials, with thermoelectric figure of merit values that make them among the best p-type Pb-free polycrystalline thermoelectric materials, and they could be suitable for applications in thermal to electrical power conversion modules in a 300–650 °C temperature range. In this paper, we report on the phase stability and thermal stability of these materials under inert and oxidizing atmosphere and we discuss their actual potential for wide scale applications. We show that although they are stable in inert atmosphere up to 650 °C, with very slow volatilization rate, it is not the case under oxidizing atmosphere, with a quick oxidation starting at a moderate temperature. - Graphical abstract: BiCuSeO oxidation under air, starting below 300 °C. - Highlights: • Decomposition and oxidation mechanisms of BiCuSeO were studied. • BiCuSeO does not volatilize in inert atmosphere up to 650 °C. • BiCuSeO starts oxidizing for temperatures as low as 200 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Nanosized low-temperature phases of titanium(IV) oxide with anatase and η-phase structures: composition, structure, and photocatalytic properties

Nanosized low-temperature modifications of titanium(IV) oxide with the anatase and η-phase (TiO{sub 2–x}•mH{sub 2}O) structures were prepared by the sulfate method (pH <3) and for the first time characterized by a complex of methods (X-ray diffractometry, scanning electron microscopy, IR spectroscopy, Raman spectroscopy, differential scanning calorimetry, low-temperature sorption capacity of samples to nitrogen, and differentiating dissolution). The physicochemical properties of the modifications were compared. Differences in compositions of the surface and volumes of the samples, compositions and structures of the phases (structure of η-phase is superstructure to anatase), and microstructure elements (sizes of crystallites, nanoparticles, and specific surface area; volume of nano- and ultrananopores) were revealed. The region of η-phase stability was found in the coordinates of temperature (T = 50–95 °C) and hydrolysis duration (τ = 10–80 min) and temperature (T≤200 °C) and annealing duration (τ <6 h). The distinctions in the thermal behavior of the nanosized anatase and η-phase were studied. The photocatalytic activity (PCA) is determined by the physicochemical characteristics of the samples and phases and also by the composition and structure of the decomposed substrate. In the case of difenoxazole, the PCA is affected by the compositions of the samples, phases, and surface (the presence of OH groups) and specific surface area, whereas the composition of the samples and specific surface area affect the PCA in the case of thiamethoxam.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M{sub 2}C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

Ab initio calculations were used to study the properties of a series of hexagonal (Fe{sub 2}N-like) subcarbides M{sub 2}C, where M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt, and to calculate their equilibrium structural parameters, electronic properties, phase stability, elastic constants, compression modulus, shear modulus, Young’s modulus, compressibility, Pugh’s indicator, Poisson ratio, elastic anisotropy indices, and also hardness, Debye temperature, sound velocity, and low-temperature heat capacity. It is found based on these results that all the subcarbides are mechanically stable; however, their formation energies E{sub form} are positive with respect to a mixture of d-metal and graphite. In addition, the calculation of the phonon spectra of these subcarbides shows the existence of negative modes, which indicates their dynamical instability. Thus, a successful synthesis of these subcarbides at normal conditions is highly improbable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Morphology and Curie temperature engineering in crystalline La{sub 0.7}Sr{sub 0.3}MnO{sub 3} films on Si by pulsed laser deposition

Of all the colossal magnetoresistant manganites, La{sub 0.7}Sr{sub 0.3}MnO{sub 3} (LSMO) exhibits magnetic and electronic state transitions above room temperature, and therefore holds immense technological potential in spintronic devices and hybrid heterojunctions. As the first step towards this goal, it needs to be integrated with silicon via a well-defined process that provides morphology and phase control, along with reproducibility. This work demonstrates the development of pulsed laser deposition (PLD) process parameter regimes for dense and columnar morphology LSMO films directly on Si. These regimes are postulated on the foundations of a pressure-distance scaling law and their limits are defined post experimental validation. The laser spot size is seen to play an important role in tandem with the pressure-distance scaling law to provide morphology control during LSMO deposition on lattice-mismatched Si substrate. Additionally, phase stability of the deposited films in these regimes is evaluated through magnetometry measurements and the Curie temperatures obtained are 349 K (for dense morphology) and 355 K (for columnar morphology)—the highest reported for LSMO films on Si so far. X-ray diffraction studies on phase evolution with variation in laser energy density and substrate temperature reveals the emergence of texture. Quantitative limits for all the key PLD process parameters are demonstrated in order enable morphological and structural engineering of LSMO films deposited directly on Si. These results are expected to boost the realization of top-down and bottom-up LSMO device architectures on the Si platform for a variety of applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands caused by the Sn-5s/O-2p anti-bonding hybridization. There are so far few known Sn(II) oxides being p-type conductive suitable for device applications. Here, we present via first-principles global optimization structure searches a material design study for a hitherto unexplored Sn(II)-based system, ternary alkaline-earth metal Sn(II) oxides in the stoichiometry of MSn 2 O 3 (M = Mg, Ca, Sr, Ba). We identify two stable compounds of SrSn 2 O 3 and BaSn 2 O 3 , which can be stabilized by Sn-rich conditions in phase stability diagrams. Their structures follow the Zintl behaviour and consist of basic structural motifs of SnO 3 tetrahedra. Unexpectedly they show distinct electronic properties with band gaps ranging from 1.90 (BaSn 2 O 3 ) to 3.15 (SrSn 2 O 3 ) eV, and hole effective masses ranging from 0.87 (BaSn 2 O 3 ) to above 6.0 (SrSn 2 O 3 ) m 0 . Further exploration of metastable phases indicates a wide tunability of electronic properties controlled by the details of the bonding between the basic structural motifs. Lastly, this suggests further exploration of alkaline-earth metal Sn(II) oxides for potential applications requiring good p-type conductivity such as transparent conductors and photovoltaic absorbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

On the effect of elemental partitioning to secondary phases after solution and aging heat treatments in a Co-Ni-based superalloy

Here, this paper presents the phase stability and elemental partitioning in a Co-40Ni-10Al-7.5W-10Cr-3Nb-0.06B-0.6C (at.%) superalloy (referred to as 3Nb) after a two-step heat treatment. The resulting microstructure consisted of γ, γ', MC carbides and µ-Co 7 W 6 phase decorating the regions near and at the grain boundaries. Nb preferentially partitioned to the γ'-phase and other elements such as Ni, Cr and W were responsible for the μ-phase formation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High-pressure orthorhombic ferromagnesite as a potential deep-mantle carbon carrier

In this study, knowledge of the physical and chemical properties of candidate deep-carbon carriers such as ferromagnesite [(Mg,Fe)CO 3 ] at high pressure and temperature of the deep mantle is necessary for our understanding of deep-carbon storage as well as the global carbon cycle of the planet. Previous studies have reported very different scenarios for the (Mg,Fe)CO 3 system at deep-mantle conditions including the chemical dissociation to (Mg,Fe)O+CO 2 , the occurrence of the tetrahedrally-coordinated carbonates based on CO 4 structural units, and various high-pressure phase transitions. Here we have studied the phase stability and compressional behavior of (Mg,Fe)CO 3 carbonates up to relevant lower-mantle conditions of approximately 120 GPa and 2400 K. Our experimental results show that the rhombohedral siderite (Phase I) transforms to an orthorhombic phase (Phase II with Pmm2 space group) at approximately 50 GPa and 1400 K. The structural transition is likely driven by the spin transition of iron accompanied by a volume collapse in the Fe-rich (Mg,Fe)CO 3 phases; the spin transition stabilizes the high-pressure phase II at much lower pressure conditions than its Mg-rich counterpart. It is conceivable that the low-spin ferromagnesite phase II becomes a major deep-carbon carrier at the deeper parts of the lower mantle below 1900 km in depth.

36 MATERIALS SCIENCE↗
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↗