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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Application of the Principle of Maximum Conformality to Top-Pair Production

A major contribution to the uncertainty of finite-order perturbative QCD predictions is the perceived ambiguity in setting the renormalization scale {mu}{sub r}. For example, by using the conventional way of setting {mu}{sub r} {element_of} [m{sub t}/2, 2m{sub t}], one obtains the total t{bar t} production cross-section {sigma}{sub t{bar t}} with the uncertainty {Delta}{sigma}{sub t{bar t}}/{sigma}{sub t{bar t}} {approx} (+3%/-4%) at the Tevatron and LHC even for the present NNLO level. The Principle of Maximum Conformality (PMC) eliminates the renormalization scale ambiguity in precision tests of Abelian QED and non-Abelian QCD theories. By using the PMC, all nonconformal {l_brace}{beta}{sub i}{r_brace}-terms in the perturbative expansion series are summed into the running coupling constant, and the resulting scale-fixed predictions are independent of the renormalization scheme. The correct scale-displacement between the arguments of different renormalization schemes is automatically set, and the number of active flavors n{sub f} in the {l_brace}{beta}{sub i}{r_brace}-function is correctly determined. The PMC is consistent with the renormalization group property that a physical result is independent of the renormalization scheme and the choice of the initial renormalization scale {mu}{sub r}{sup init}. The PMC scale {mu}{sub r}{sup PMC} is unambiguous at finite order. Any residual dependence on {mu}{sub r}{sup init} for a finite-order calculation will be highly suppressed since the unknown higher-order {l_brace}{beta}{sub i}{r_brace}-terms will be absorbed into the PMC scales higher-order perturbative terms. We find that such renormalization group invariance can be satisfied to high accuracy for {sigma}{sub t{bar t}} at the NNLO level. In this paper we apply PMC scale-setting to predict the t{bar t} cross-section {sigma}{sub t{bar t}} at the Tevatron and LHC colliders. It is found that {sigma}{sub t{bar t}} remains almost unchanged by varying {mu}{sub r}{sup init} within the region of [m{sub t}/4, 4m{sub t}]. The convergence of the expansion series is greatly improved. For the (q{bar q})-channel, which is dominant at the Tevatron, its NLO PMC scale is much smaller than the top-quark mass in the small x-region, and thus its NLO cross-section is increased by about a factor of two. In the case of the (gg)-channel, which is dominant at the LHC, its NLO PMC scale slightly increases with the subprocess collision energy {radical}s, but it is still smaller than m{sub t} for {radical} {approx}< 1 TeV, and the resulting NLO cross-section is increased by {approx}20%. As a result, a larger {sigma}{sub t{bar t}} is obtained in comparison to the conventional scale-setting method, which agrees well with the present Tevatron and LHC data. More explicitly, by setting m{sub t} = 172.9 {+-} 1.1 GeV, we predict {sigma}{sub Tevatron, 1.96 TeV} = 7.626{sub -0.257}{sup +0.265} pb, {sigma}{sub LHC, 7 TeV} = 171.8{sub -5.6}{sup +5.8} pb and {sigma}{sub LHC, 14 TeV} = 941.3{sub -26.5}{sup +28.4} pb.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Light-front holographic distribution amplitudes of pseudoscalar mesons and their application to B -meson decays

In this article the dynamical spin effects of the light-front holographic wave functions for light pseudoscalar mesons are studied. These improved wave functions are then confronted with a number of hadronic observables: the decay constants of π and K mesons, their ξ -moments, the pion-to-photon transition form factor, and the pure annihilation $\bar{B}_s$ → π + π - and $\bar{B}_d$ → K + K - decays. Taking f π , fK , and their ratio fK / f π as constraints, we perform a χ 2 analysis for the holographic parameters, including the mass scale parameter $\sqrtλ$ and the effective quark masses, and find that the fitted results are quite consistent with the ones obtained from the light-quark hadronic Regge trajectories. In addition, we also show that the end point divergence appearing in the pure annihilation $\bar{B}_s$ → π + π - and $\bar{B}_d$ → K + K - decays can be controlled well by using these improved light-front holographic distribution amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Ab-initio coupled-cluster effective interactions for the shell model: Application to neutron-rich oxygen and carbon isotopes

We derive and compute effective valence-space shell-model interactions from ab initio coupled-cluster theory and apply them to open-shell and neutron-rich oxygen and carbon isotopes. Our shell-model interactions are based on nucleon-nucleon and three-nucleon forces from chiral effective-field theory. We compute the energies of ground and low-lying states, and find good agreement with experiment. In particular, our computed 2 + states are consistent with N=14,16 shell closures in 22,24 O, and a weaker N=14 shell closure in 20 C. We find good agreement between our coupled-cluster effective-interaction results with those obtained from standard single-reference coupled-cluster calculations for up to eight valence neutrons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Spinon Fermi Surface in a Cluster Mott Insulator Model on a Triangular Lattice and Possible Application to 1 T –TaS 2

1T-TaS 2 is a cluster Mott insulator on the triangular lattice with 13 Ta atoms forming a star of David cluster as the unit cell. We derive a two-dimensional XXZ spin-1/2 model with a four-spin ring exchange term to describe the effective low energy physics of a monolayer 1T-TaS 2 , where the effective spin-1/2 degrees of freedom arises from the Kramers degenerate spin-orbital states on each star of David. Here, a large scale density matrix renormalization group simulation is further performed on this effective model and we find a gapless spin liquid phase with a spinon Fermi surface at a moderate to large strength region of the four-spin ring exchange term. All peaks in the static spin structure factor are found to be located on the “2k F ” surface of a half-filled spinon on the triangular lattice. Experiments to detect the spinon Fermi surface phase in 1T-TaS 2 are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications

Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we investigate the oxidation energetics, lattice constants, and electronic structure of binary Ce-, Mn-, and Fe-oxides, which are crucial ingredients for generating renewable fuels using two-step, oxide-based, solar thermochemical reactors. Unlike other common XC functionals, we find that SCAN does not over-bind the O 2 molecule, based on direct calculations of its bond energy and robust agreement between calculated formation enthalpies of main group oxides versus experiments. However, in the case of transition-metal oxides (TMOs), SCAN systematically overestimates (i.e., yields too negative) oxidation enthalpies due to remaining self-interaction errors in the description of their ground-state electronic structure. Adding a Hubbard U term to the transition-metal centers, where the magnitude of U is determined from experimental oxidation enthalpies, significantly improves the qualitative agreement and marginally improves the quantitative agreement of SCAN+U-calculated electronic structure and lattice parameters, respectively, with experiments. Importantly, SCAN predicts the wrong ground-state structure for a few oxides, namely, Ce 2 O 3 , Mn 2 O 3 , and Fe 3 O 4 , while SCAN+U predicts the right polymorph for all systems considered in this work. Furthermore, the SCAN+U framework, with an appropriately determined U, will be required to accurately describe ground-state properties and yield qualitatively consistent electronic properties for most transition-metal and rare earth oxides.

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

Fiducial marker application method for position alignment of in situ multimodal X-ray experiments and reconstructions

An evolving suite of X-ray characterization methods are presently available to the materials community, providing a great opportunity to gain new insight into material behavior and provide critical validation data for materials models. Two critical and related issues are sample repositioning during an in situ experiment and registration of multiple data sets after the experiment. To address these issues, a method is described which utilizes a focused ion-beam scanning electron microscope equipped with a micromanipulator to apply gold fiducial markers to samples for X-ray measurements. The method is demonstrated with a synchrotron X-ray experiment involving in situ loading of a titanium alloy tensile specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Construction of a quartz spherical analyzer: application to high-resolution analysis of the Ni K α emission spectrum

The construction and characterization of a focusing X-ray spherical analyzer based on α-quartz 4$\bar{4}$04 are presented. The performance of the analyzer was demonstrated by applying it to a high-resolution X-ray spectroscopy study of the K α 1,2 emission spectrum of Ni. An analytical representation based on physical grounds was assumed to model the shape of the X-ray emission lines. Satellite structures assigned to 3 d spectator hole transitions were resolved and determined as well as their relative contribution to the emission spectrum. The present results on 1 s -1 3 d -1 shake probabilities support a recently proposed calculation framework based on a multi-configuration atomic model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗