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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods

In this work, we present a comparative study of different modeling approaches to the electronic properties of the Hf 0.05 Nb 0.05 Ta 0.8 Ti 0.05 Zr 0.05 high-entropy alloy. Common to our modeling is the methodology to compute the one-particle Green’s function in the framework of density functional theory. We demonstrate that the special quasi-random structures modeling and the supercell, i.e., the locally self-consistent multiple-scattering methods, provide very similar results for the ground state properties such as the spectral function (density of states) and the equilibrium lattice parameter. To reconcile the multiple-scattering single-site coherent potential approximation with the real space supercell methods, we included the effect of screening of the net charges of the alloy components. Based on the analysis of the total energy and spectral functions computed within the density functional theory, we found no signature for the long-range or local magnetic moments formation in the Hf 0.05 Nb 0.05 Ta 0.8 Ti 0.05 Zr 0.05 high-entropy alloy; instead, we find possible superconductivity below ~9K.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of stacking engineered magnetic phase transitions within moiré supercells of twisted van der Waals magnets

Abstract Recent demonstrations of moiré magnetism, featuring exotic phases with noncollinear spin order in the twisted van der Waals (vdW) magnet chromium triiodide CrI 3 , have highlighted the potential of twist engineering of magnetic (vdW) materials. However, the local magnetic interactions, spin dynamics, and magnetic phase transitions within and across individual moiré supercells remain elusive. Taking advantage of a scanning single-spin magnetometry platform, here we report observation of two distinct magnetic phase transitions with separate critical temperatures within a moiré supercell of small-angle twisted double trilayer CrI 3 . By measuring temperature-dependent spin fluctuations at the coexisting ferromagnetic and antiferromagnetic regions in twisted CrI 3 , we explicitly show that the Curie temperature of the ferromagnetic state is higher than the Néel temperature of the antiferromagnetic one by ~10 K. Our mean-field calculations attribute such a spatial and thermodynamic phase separation to the stacking order modulated interlayer exchange coupling at the twisted interface of moiré superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of spin-orbit coupling and very large supercells on the description of acceptors in CdTe

Predicting accurate shallow donor and acceptor levels in semiconductors has been quite challenging using periodic boundary conditions as implemented in current density functional theory codes. The reason is that the wave functions associated with the shallow centers are quite extended and are not fully contained in the supercell (typically with a few hundred atoms) so impurities in the periodically repeated image cells interact with each other. Errors of ~0.1 eV are expected, and these are of the same order of magnitude as the ionization energies themselves. In the case of acceptors in CdTe, this problem is exacerbated by the strong spin-orbit coupling that split the Te-related states at the top of the valence band, making the calculations at least 8 times more expensive. CdTe is an important solar-cell material with record high efficiency of 22%. One of the main limiting factors to increasing the efficiency towards the theoretical limit of ~30% is the often reported very low hole concentration. Pushing to the limit of computational capability by using very large supercells with spin-orbit coupling we report the results of hybrid functional calculations of group-V acceptors in CdTe. We show that extrapolation to the dilute limit leads to an interpretation of the experimental data that is qualitatively different from previous DFT and hybrid functional calculation reports. We find that the group-V impurities indeed behave as shallow acceptors and that the corresponding compensating AX-centers are unstable and do not limit p-type doping. We address the differences between our results and previous theoretical predictions and show that our calculated ionization energies predict hole concentrations that are in excellent agreement with recent temperature-dependent Hall measurements on high-quality single-crystal samples.

14 SOLAR ENERGY↗
NASA NTRS1987

Lightning location relative to storm structure in a supercell storm and a multicell storm

Relationships between lightning location and storm structure are examined for one radar volume scan in each of two mature, severe storms. One of these storms had characteristics of a supercell storm, and the other was a multicell storm. Data were analyzed from dual-Doppler radar and dual-VHF lightning-mapping systems. The distributions of VHF impulse sources were compared with radar reflectivity, vertical air velocity, and their respective gradients. In the supercell storm, lightning tended to occur along streamlines above and down-shear of the updraft and reflectivity cores; VHF impulse sources were most concentrated in reflectivities between 30 and 40 dBZ and were distributed uniformly with respect to updraft speed. In the multicell storm, on the other hand, lightning tended to coincide with the vertical reflectivity and updraft core and with the diverging streamlines near the top of the storm. The results suggest that the location of lightning in these severe storms were most directly associated with the wind field structure relative to updraft and reflectivity cores. Since the magnitude and vertical shear of the environmental wind are fundamental in determining the reflectivity and wind field structure of a storm, it is suggested that these environmental parameters are also fundamental in determining lightning location.

Ray, Peter S.↗
NASA NTRS1989

Explosive supercell growth - A possible indicator for tropical storm intensification?

Several tropical storm observations are discussed which support the hypothesis that bursts of cloud-to-ground lightning near the center of a developing tropical storm (also called convective exhaust clouds and supercells), indicative of organized deep convection, could provide a valuable diagnostic for intensification over the next 12-36 hours. It is emphasized that further research is required in order to establish the exact role of supercells in tropical storm intensification.

Venne, Monique G.↗
NASA NTRS2001

The Almena, Kansas, Tornadic Storm of 3 June 1999: A Long-Lived Supercell with Very Little Cloud-to-Ground Lightning

The visual, radar, and lightning characteristics of a severe thunderstorm that spawned a large F3 tornado near Almena, Kansas, on 3 June 1999 are documented. The storm is interesting in that it transitioned from a low-precipitation to classic supercell, then back to low-precipitation supercell again prior to dissipation after sunset. Remarkably, the storm produced only 17 cloud-to-ground lightning flashes during its 4.5 h lifetime, despite VIL values reaching 95 kg/sq m, reflectivities of 50 dBZ or greater at altitudes of 14 km, and baseball-size hail at the surface. In contrast, total lightning rates inferred from a portable lightning detector during the large tornado were very high, approximately 100/min as expected for a storm of this size and intensity.

McCaul, Eugene W., Jr.↗
NASA NTRS2021

Hydraulic Jump Dynamics Above Supercell Thunderstorms

The strongest supercell thunderstorms typically feature an above-anvil cirrus plume (AACP), which is a plume of ice and water vapor in the lower stratosphere that occurs downwind of the ambient stratospheric flow in the lee of overshooting deep convection. AACP-origin hydration of the stratosphere has a poorly constrained role in ozone destruction and surface warming. In this study, we use large eddy simulations corroborated by radar observations to understand the physics of AACP generation. We show that the overshooting top of a simulated supercell can act as a topographic obstacle and drive a hydraulic jump downstream at the tropopause, similar to a windstorm moving down the slope of a mountain but without solid topography. Once the jump is established, water vapor injection deep into the stratosphere may exceed 7 tonnes per second.

Gerald M Heymsfield↗
DOE OSTI2024

A new class of single-phase multiferroics: Bismuth-based layered supercell oxide thin films—Current progress and future perspectives

Multiferroic materials, where ferroelectric and magnetic orders coexist, have ignited substantial research interest due to the achievable manipulation of magnetic orders using external electric fields, a feature that has garnered serious interest for memory storage applications. Nonetheless, naturally occurring single-phase multiferroic materials are scarce, thus constraining options for practical use. Over the last decade, bismuth-based layered supercell (LSC) oxides have emerged as novel candidates for multiferroics, catalyzing extensive investigations in this domain. Additionally, these LSC systems are known for their anisotropic structures and optical properties, making them promising for application in optics such as polarizers, beam splitters, and modulators. This thorough review explores the development and current advancements in multiferroic bismuth-based LSC materials. It covers the diverse nature of LSCs, detailing their microstructure, properties, and the mechanics of self-assembly formation. It also highlights the remarkable multifunctional characteristics of LSC-based nanocomposites, with a particular focus on their applications in electronics and optics. Moreover, this review examines the significant potential of LSCs in practical applications, particularly through their integration onto silicon and flexible substrates via heteroepitaxy and film transfer techniques. Finally, it offers insights into potential future research avenues and the broader implications of these versatile LSC materials.

Materials Science↗
NASA NTRS2014

A Total Lightning Perspective of the 20 May 2013 Moore, Oklahoma Supercell

In the early afternoon of 20 May 2013, a storm initiated to the west‐southwest of Newcastle, Oklahoma. This storm would rapidly intensify into the parent supercell of the tornado that struck the city of Moore, Oklahoma. This article describes what contributions total lightning observations from the Oklahoma Lightning Mapping Array could provide to operational forecasters had these observations been available in real‐time. This effort includes a focus on the GOES‐R pseudo‐geostationary lightning mapper demonstration product as well as the NASA SPoRT / Meteorological Development Laboratory's total lightning tracking tool. These observations and tools identified several contributions. Two distinct lightning jumps at 1908 and 1928 UTC provided a lead time of 19 minutes ahead of severe hail and 26 minutes ahead of the Moore, Oklahoma tornado's touchdown. These observations provide strong situational awareness to forecasters, as the lightning jumps are related to the rapid strengthening of the storm's updraft and mesocyclone and serve as a precursor to the stretching of the storm vortex ahead severe weather.

Stano, Geoffrey T.↗
NASA NTRS1989

Simulated appearance of an evolving supercell hail storm at SSM/I microwave frequencies

The contribution of distinct classes of hydrometeors generated from a cloud model to top-of-atmosphere microwave brightness temperatures is studied at the four separate frequencies of the Special Sensor Microwave Imager (SSM/I). The relative radiative role of individual modes of hydrometeors during the evolution of a severe thunderstorm is examined using a microwave radiative transfer model coupled with a three-dimensional cloud model capable of simulating the essential dynamical and microphysical features of an intense hail store. Consideration is given to plans to use the simulation results with actual multichannel measurements from SSM/I to provide a framework for multispectral precipitation retrieval algorithms.

Smith, Eric A.↗
NASA NTRS1990

Tornadogenesis via squall line and supercell interaction revisited - The 15 November 1989 Huntsville tornado

A case study analyzing the environmental setting and storm system morphology that provides observational evidence of a mechanism involving the interaction of a gust front with a preexisting mesocyclone is presented. This case serves to reemphasize the existence of a high conditional probability of tornado occurrence, given the merger of a gust front (or storm outflow) with a moderate to strong thunderstorm ahead of it. The resultant data serve to illustrate some important unresolved issues relevant to the severe weather warning system that involve the present and planned local warning and network radars, and future algorithms that might intelligently integrate other data sources and models with the radar data.

Goodman, Steven J.↗