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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Tailoring the optical properties of MoS 2 and WS 2 single layers via organic functionalization

Tailoring the structural and electronic properties of 2D materials is fundamental to boost their use in a wide range of technological applications. In this paper, by means of first principles simulations, we show how methyl functionalization of MoS2 and WS2 monolayers can be employed to change their energy gap, tune their optoelectronic properties and modify the relative stability of their structural phases (or polytypes). In particular for both compound monolayers, we find that the most stable semiconducting H phase becomes metallic upon methyl functionalization, while in the metastable T' phase the band gap increases as a function of the –CH3 coverage; correspondingly the phase stability is reversed and the on-set of the optical absorption is blue-shifted.

Palummo, M.↗
DOE OSTI2021

The role of substrate on stabilizing new phases of two-dimensional tin

In this work, we investigate the role of substrates in determining the morphologies and electronic structures of two-dimensional (2D) Sn. Here, we use Ir(111) and 2D hexagonal boron nitride (h-BN) predeposited on Ir(111) as substrates. The latter contains Moiré patterns with varying binding strength between h-BN and metal. Using scanning tunneling microscopy and first-principles calculations, we reveal the distinct morphologies of 2D Sn on different substrates. Of particular interest, we discover a new √7 × √7 Sn phase, originating from the local charge transfer with metal beneath the “decoupling” h-BN monolayer at the strongly interacting Moiré region. To the best of our knowledge, this work demonstrates, for the first time via combined experimental and theoretical approach, that new 2D Sn phases can be achieved using Moiré patterns on h-BN/metal. This finding should be instrumental in the development of 2D-based topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Formation and evolution of flapping and ballooning waves in magnetospheric plasma sheet

By adopting Lembége & Pellat’s 2D plasma-sheet model, we investigate the flankward flapping motion and Sunward ballooning propagation driven by an external source (e.g., magnetic reconnection) produced initially at the sheet center. Within the ideal MHD framework, we adopt the WKB approximation to obtain the Taylor–Goldstein equation of magnetic perturbations. Fourier spectral method and Runge–Kutta method are employed in numerical simulations, respectively, under the flapping and ballooning conditions. Studies expose that the magnetic shears in the sheet are responsible for the flapping waves, while the magnetic curvature and the plasma gradient are responsible for the ballooning waves. In addition, the flapping motion has three phases in its temporal development: fast damping phase, slow recovery phase, and quasi-stabilized phase; it is also characterized by two patterns in space: propagating wave pattern and standing wave pattern. Moreover, the ballooning modes are gradually damped toward the Earth, with a wavelength in a scale size of magnetic curvature or plasma inhomogeneity, only 1–7% of the flapping one; the envelops of the ballooning waves are similar to that of the observed bursty bulk flows moving toward the Earth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Scientific Basis For Ultra-High Burn-Up Nuclear Fuels

A key issue on the path to nuclear energy becoming an essential component of the U.S. clean energy strategy is complete burn of the nuclear fuel. We propose research that will enable high-burn-up fuels by establishing the basic science for development and qualification of advanced nuclear fuel that will couple modern computational materials modeling, fabrication, and characterization capabilities with targeted performance-testing experiments using ion-beam facilities. This work will establish the scientific foundation and guide selection of the optimum fuel type for advanced reactor concepts. We expect to experimentally quantify the phase stability and kinetics of phase transformations, inter-diffusion, microstructural evolution, micromechanical properties, and the influence of severe radiation environments on fuel performance and, by the end of the project, develop a validated model for advanced nuclear energy materials under extreme conditions of radiation, temperature, and evolving chemistry. We will provide a science-based path forward to an optimized inert matrix fuel, while contributing to the development of a validated nuclear fuel database. We expect this project will further establish LLNL’s credibility in the nuclear energy community.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Ab initio study of the effects of dilute defects on the local structure of unalloyed δ-plutonium

We used density functional theory to examine the effects impurities and vacancies in the dilute limit in order to explore the effects on the local structure of the unalloyed face centered cubic δ-Pu lattice. The impurities considered are the radioactive daughter U or stabilizers in δ-phase stabilizer Ga. These impurities were placed at various interstitial sites, including octahedral, tetrahedral, and split interstitial along the (100) direction, as well as substitutional lattice sites. Self-interstitials, mono and di-vacancies were also considered. In addition we examined impurity-vacancy complexes at first and second nearest neighboring distances from each other. Radial distribution functions were plotted to gauge the local structural variations around the defect within the lattice and volume change with structural variation quantifies influence on thermodynamics. These local distortions will be discussed in this report.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Space shuttle: High angle of attack transition and low angle of attack launch phase aerodynamic stability and control of GD/C B-18E-2, B-18E-3 delta wing booster, and launch configuration of MSC-040A orbiter and twin pressure fed boosters

The test was a conventional stability and control test except for two aspects. One was the very high angles of attack at which the delta wing configurations were tested (up to 60 degrees) at Mach numbers of 3 and 4.96. The other was the installation of the orbiter and twin boosters in a manner that caused the support system to induce normal forces and side forces on the aft portion of the boosters at all Mach numbers; i.e., the support and the booster bodies were close together, side by side.

Debevoise, J. M.↗
NASA NTRS1997

Limits to the Stability of Phase Transfer from Ground to Space

An alternative to having a primary frequency standard on board a spacecraft is to phase lock a simple oscillator on the spacecraft to a microwave tone transmitted from the ground. The received tone is transponded and rebroadcast to the ground. The round trip phase is measured, and used to correct for effects on time scales longer than the round trip light travel time. This method is used with the TDRSS relay satellites, and will be used for the Japanese space VLBI mission VSOP. There are several sources of error introduced by this process. The most important error source is a loss of the on board standard for all times that the satellite is out of contact with a ground tracking station. The fractional loss will be greater than 10% for almost any orbit, even with a network of several ground tracking stations, and it will be considerably worse for a low earth orbit. Only a geostationary orbit can eliminate this problem. Another error source is connected to the previous one. Round trip phase tracking can remove, after the fact, link effects during a tracking pass on time scales greater than the round trip light travel time. However, there will be a jump in the spacecraft clock when multiple passes are connected (e.g. when the spacecraft is reacquired after passing out of sight). These jumps will be equal in magnitude (except for a geometrical factor) to the accuracy with which the spacecraft orbit is known. With a GPS receiver and GPS-like beacon on a spacecraft, the orbit can be known to a few cm, giving timing jumps on the order of 100 picoseconds. Even with a geostationary orbit, these jumps would occur any time the link was interrupted due to mechanical or electrical problems.

Linfield, Roger P.↗
DOE OSTI2017

Stability of rare‐earth‐doped spherical yttria‐stabilized zirconia synthesized by ultrasonic spray pyrolysis

Abstract Phase stability is one of the crucial requirements for any material that can be used at elevated temperature applications such as thermal barrier coating ( TBC ). The most traditional TBC material, partially stabilized zirconia, limits the operating temperature due to its phase transformation. Conversely, the low thermal conductivity of fully stabilized zirconia ( YSZ ) may enable effective reduction in the surface temperature on the coated component, while avoiding deleterious phase transitions, although still being subjected to sintering and grain growth. It has been reported that addition of rare‐earths as dopants to YSZ can significantly increase resistance to grain growth at high temperature. Keeping this under consideration, this work investigates the role of rare‐earths (lanthanum and gadolinium) in increasing thermal stability of YSZ microspheres, the building blocks for high‐temperature photonics for reflective TBC . The spheres were produced by ultrasonic spray pyrolysis, and the doping led to significant improvement of stability by significant inhibition of grain growth. While the individual dopants showed significant growth and sintering inhibition up to 900°C, co‐doping with 4% (in mol) of each (Gd and La) led to coarsening resistance up to 1000°C for 3 hours, when particles retained reasonable spherical features with nanometric crystallite sizes.

Nafsin, Nazia↗
DOE OSTI2020

The Novel Hybrid Ab Initio Model of High-Performance Structural Alloys Design for Fossil Energy Power Plants

The current project developed a novel HT-CALPHAD/DFT approach, which can quickly design new high-performance structural alloys for the application of FE power plants. The PI will mainly take charge of high-throughput DFT simulations and computational thermodynamics of the selected multicomponent alloy systems for the FE power plant applications. At the end of the project, a novel hybrid model based on high throughput CALPHAD/DFT simulations and computational thermodynamics will be developed to provide guidance on how to identify multi-component new high-performance structural alloys with much less computational effort needed. It will address the extensive computation time needed for DFT on the new alloys design. In addition, it will also address the well-known headache of DFT, i.e. how to make the accurate prediction of the high-temperature equilibria. The novel hybrid model the PI proposed will not only be applied to the design of high-performance structural alloys in FE power plants but in many different applications, such as nuclear reactors. This hybrid modeling approach includes four sections: 1) HT-CALPHAD modeling of Al-Co-Cr-Ni-Fe system with FCC and BCC phase. In this section, 3561 non-equiatomic compositions were randomly generated in order to investigate the phase stability of single FCC and BCC phases. Meanwhile, we proposed a data screening procedure to screen out the good candidates within these compositions, considering the temperature range, average density, and melting temperature, etc. 2) Investigation of FCC-Cr lattice stability in Fe-Cr system. We systematically assessed the reliability of FCC-Cr lattice stability derived by DFT and CALPHAD approaches. Meanwhile, the Fe-Cr binary system was chosen as a case study to verify the Cr lattice stability obtained by both approaches. 3) High-throughput DFT modeling on elastic properties of Al-Co-Cr-Ni-Fe systems. We predicted and established the FCC quinary elastic constant database of the Al-Co-Cr-Fe-Ni systems at 0K by using special quasi-random structure (SQS) approach. The predictions will start with pure elements of Al-Co-Cr-Fe-Ni system and will be continued with binaries, ternaries, quaternaries, and finally the quinary compositions. 3) Modeling of temperature-dependent elastic properties in Al-Co-Cr-Ni-Fe systems. In this part, we predict the thermal expansion coefficient and elastic stiffness coefficient as a function of temperature by applying quasiharmonic approximation. With this approach, the elastic properties of HEAs at elevate temperature can be estimated.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2006

A Compact 600 GHz Electronically Tunable Vector Measurement System for Submillimeter Wave Imaging

The design of a complete vector measurement system being tested over 560-635 GHz is presented. The topics include: 1) Current State-of-the-Art in Vector Measurements; 2) Submillimeter Active Imaging Requirements; 3) 600 GHz Vector Measurement System; 4) 450 MHz IF Signal; 5) 450 MHz IF signal @ 1 kHz Res. BW; 6) 450 MHz IF Signal Mixed with Shifted 450 MHz Reference Signal; 7) Reference Signal Offset Generator; 8) Cavity Bandpass Filter; 9) Miniature Multistage Helical Filter; 10) X36 450 MHz Multiplier; 11) 600 GHz Test Setup; 12) 600 GHz Transmit Module; 13) 600 GHz Receive Module; 14) Performance Tests: Amplitude Stability & Dynamic Range; 15) Performance Tests: Phase Stability; 16) Stability at Imaging Bandwidths; 17) Phase Measurement Verification; and 18) The Next Step: Imaging.

phase measurements↗
DOE OSTI2015

Experimental and theoretical characterization of ordered MAX phases Mo{sub 2}TiAlC{sub 2} and Mo{sub 2}Ti{sub 2}AlC{sub 3}

Herein, we report on the phase stabilities and crystal structures of two newly discovered ordered, quaternary MAX phases—Mo{sub 2}TiAlC{sub 2} and Mo{sub 2}Ti{sub 2}AlC{sub 3}—synthesized by mixing and heating different elemental powder mixtures of mMo:(3-m)Ti:1.1Al:2C with 1.5 ≤ m ≤ 2.2 and 2Mo: 2Ti:1.1Al:2.7C to 1600 °C for 4 h under Ar flow. In general, for m ≥ 2 an ordered 312 phase, (Mo{sub 2}Ti)AlC{sub 2}, was the majority phase; for m < 2, an ordered 413 phase (Mo{sub 2}Ti{sub 2})AlC{sub 3}, was the major product. The actual chemistries determined from X-ray photoelectron spectroscopy (XPS) are Mo{sub 2}TiAlC{sub 1.7} and Mo{sub 2}Ti{sub 1.9}Al{sub 0.9}C{sub 2.5}, respectively. High resolution scanning transmission microscopy, XPS and Rietveld analysis of powder X-ray diffraction confirmed the general ordered stacking sequence to be Mo-Ti-Mo-Al-Mo-Ti-Mo for Mo{sub 2}TiAlC{sub 2} and Mo-Ti-Ti-Mo-Al-Mo-Ti-Ti-Mo for Mo{sub 2}Ti{sub 2}AlC{sub 3}, with the carbon atoms occupying the octahedral sites between the transition metal layers. Consistent with the experimental results, the theoretical calculations clearly show that M layer ordering is mostly driven by the high penalty paid in energy by having the Mo atoms surrounded by C in a face-centered configuration, i.e., in the center of the M{sub n+1}X{sub n} blocks. At 331 GPa and 367 GPa, respectively, the Young's moduli of the ordered Mo{sub 2}TiAlC{sub 2} and Mo{sub 2}Ti{sub 2}AlC{sub 3} are predicted to be higher than those calculated for their ternary end members. Like most other MAX phases, because of the high density of states at the Fermi level, the resistivity measurement over 300 to 10 K for both phases showed metallic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Enhanced thermal stability of phosphate capped magnetite nanoparticles

We have studied the effect of phosphate capping on the high temperature thermal stability and magnetic properties of magnetite (Fe{sub 3}O{sub 4}) nanoparticles synthesized through a single-step co-precipitation method. The prepared magnetic nanoparticles are characterized using various techniques. When annealed in air, the phosphate capped nanoparticle undergoes a magnetic to non-magnetic phase transition at a temperature of 689 °C as compared to 580 °C in the uncoated nanoparticle of similar size. The observed high temperature phase stability of phosphate capped nanoparticle is attributed to the formation of a phosphocarbonaceous shell over the nanoparticles, which acts as a covalently attached protective layer and improves the thermal stability of the core material by increasing the activation energy. The phosphocarbonaceous shell prevents the intrusion of heat, oxygen, volatiles, and mass into the magnetic core. At higher temperatures, the coalescence of nanoparticles occurs along with the restructuring of the phosphocarbonaceous shell into a vitreous semisolid layer on the nanoparticles, which is confirmed from the small angle X-ray scattering, Fourier transform infra red spectroscopy, and transmission electron microscopy measurements. The probable mechanism for the enhancement of thermal stability of phosphocarbonaceous capped nanoparticles is discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗