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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Tensor hypercontracted ppRPA: Reducing the cost of the particle-particle random phase approximation from O(r {sup 6}) to O(r {sup 4})

In recent years, interest in the random-phase approximation (RPA) has grown rapidly. At the same time, tensor hypercontraction has emerged as an intriguing method to reduce the computational cost of electronic structure algorithms. In this paper, we combine the particle-particle random phase approximation with tensor hypercontraction to produce the tensor-hypercontracted particle-particle RPA (THC-ppRPA) algorithm. Unlike previous implementations of ppRPA which scale as O(r{sup 6}), the THC-ppRPA algorithm scales asymptotically as only O(r{sup 4}), albeit with a much larger prefactor than the traditional algorithm. We apply THC-ppRPA to several model systems and show that it yields the same results as traditional ppRPA to within mH accuracy. Our method opens the door to the development of post-Kohn Sham functionals based on ppRPA without the excessive asymptotic cost of traditional ppRPA implementations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Identifying and discriminating phase transitions along decaying shocks with line imaging Doppler interferometric velocimetry and streaked optical pyrometry [Identify phase transition along decaying shocks with line imaging VISAR and streaked optical pyrometry]

Ultrafast line-imaging velocity interferometer system for any reflector and streaked optical pyrometry are now commonly used to obtain high precision equation of state and electronic transport data under dynamic compression at major high energy density science facilities. In this work, we describe a simple way to improve distinguishing phase transformation signatures from other signals when monitoring decaying shock waves. The line-imaging capability of these optical diagnostics offers additional supporting evidence to the assignment of particular anomalies—such as plateaus or reversals—to the occurrence of a phase transition along the Hugoniot. Finally, we illustrate the discussion with two example datasets collected during laser driven shock compression of quartz and stishovite.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Grain growth in U–7Mo alloy: A combined first-principles and phase field study

Grain size is an important factor in controlling the swelling behavior in irradiated U-Mo dispersion fuels. Increasing the grain size in U-Mo fuel particles by heat treatment is believed to delay the fuel swelling at high fission density. In this work, a multiscale simulation approach combining first-principles calculation and phase field modeling is used to investigate the grain growth behavior in U-7Mo alloy. The density functional theory based first-principles calculations were used to predict the material properties of U-7Mo alloy. The obtained grain boundary energies were then adopted as an input parameter for mesoscale phase field simulations. The effects of annealing temperature, annealing time and initial grain structures of fuel particles on the grain growth in U-7Mo alloy were examined. The predicted grain growth rate was compared well with the empirical correlation derived from experiments.

Mei, Zhi-Gang↗
DOE OSTI2013

Alpha phase precipitation from phase-separated beta phase in a model Ti-Mo-Al alloy studied by direct coupling of transmission electron microscopy and atom probe tomography

The benefit of direct coupling of APT with TEM dark field imaging to investigate early stages of phase transformation in multicomponent alloys is demonstrated by analyzing alpha phase precipitated in a model Ti-10 at% Mo-10 at% Al alloy during annealing at 400oC. Through such a direct coupling approach a thermodynamically unexpected solute partitioning trend between beta matrix and alpha precipitate is observed in the early stages of precipitation, which is explained based on possible nucleation of alpha phase in the Ti rich (Mo and Al depleted regions) created as a result of phase separation in beta matrix. On further higher temperature annealing at 600oC for 1 hour, the alpha precipitates were shown to grow and get enriched in Al and further depleted in Mo reaching the thermodynamic equilibrium.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2013

Quantitative x-ray phase imaging at the nanoscale by multilayer Laue lenses

For scanning x-ray microscopy, many attempts have been made to image the phase contrast based on a concept of the beam being deflected by a specimen, the so-called differential phase contrast imaging (DPC). Despite the successful demonstration in a number of representative cases at moderate spatial resolutions, these methods suffer from various limitations that preclude applications of DPC for ultra-high spatial resolution imaging, where the emerging wave field from the focusing optic tends to be significantly more complicated. In this work, we propose a highly robust and generic approach based on a Fourier-shift fitting process and demonstrate quantitative phase imaging of a solid oxide fuel cell (SOFC) anode by multilayer Laue lenses (MLLs). The high sensitivity of the phase to structural and compositional variations makes our technique extremely powerful in correlating the electrode performance with its buried nanoscale interfacial structures that may be invisible to the absorption and fluorescence contrasts.

36 MATERIALS SCIENCE↗