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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

The dephasing of the Fermi edge singularity excitations in two modulation doped single quantum wells of 12 nm and 18 nm thickness and in-well carrier concentration of ∼4 × 10{sup 11} cm{sup −2} was carefully measured using spectrally resolved four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. Although the absorption at the Fermi edge is broad at this doping level, the spectrally resolved FWM shows narrow resonances. Two peaks are observed separated by the heavy hole/light hole energy splitting. Temperature dependent “rephasing” (S{sub 1}) 2DFT spectra show a rapid linear increase of the homogeneous linewidth with temperature. The dephasing rate increases faster with temperature in the narrower 12 nm quantum well, likely due to an increased carrier-phonon scattering rate. The S{sub 1} 2DFT spectra were measured using co-linear, cross-linear, and co-circular polarizations. Distinct 2DFT lineshapes were observed for co-linear and cross-linear polarizations, suggesting the existence of polarization dependent contributions. The “two-quantum coherence” (S{sub 3}) 2DFT spectra for the 12 nm quantum well show a single peak for both co-linear and co-circular polarizations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Large grain CBMM Nb ingot slices: An ideal test bed for exploring the microstructure-electromagnetic property relationships relevant to SRF

High purity (RRR > 200), large grain (> 5-10 cm) niobium ingot slices have been successfully used to fabricate radio frequency (RF) cavities for particle accelerators. They offer significantly reduced fabrication cost by eliminating processing steps and furthermore they provide the opportunity to study the influence of individual grain boundaries in SRF Nb. Here we summarize our measurements of grain boundary (GB) effects on the superconducting properties of large grain high purity niobium sheet manufactured by CBMM. We show by magneto-optical (MO) imaging that GBs allow premature flux penetration, but only when they are oriented close to the direction of the magnetic field. However, even low angle GBs produced by minor deformations commensurate with half-cell forming produce localized flux penetration. The transport properties of grain boundaries were investigated by direct transport across them and evidence for preferential vortex flow along the GBs of SRF Nb was observed for the first time. Using transmission electron microscopy (TEM) and micro crystallographic analysis with electron backscattered diffraction (EBSD), we were able to quantitatively characterize surface substructures that can lead to localized thermal breakdown of superconductivity. Important to these studies was the development of sample preparation techniques that made the cutout single, bi-crystal and tri-crystal Nb coupons as representative as possible of the surface properties of cavities manufactured by standard techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Exploring mechanisms of a tropospheric archetype: CH{sub 3}O{sub 2} + NO

Methylperoxy radical (CH{sub 3}O{sub 2}) and nitric oxide (NO) contribute to the propagation of photochemical smog in the troposphere via the production of methoxy radical (CH{sub 3}O) and nitrogen dioxide (NO{sub 2}). This reaction system also furnishes trace quantities of methyl nitrate (CH{sub 3}ONO{sub 2}), a sink for reactive NO{sub x} species. Here, the CH{sub 3}O{sub 2} + NO reaction is examined with highly reliable coupled-cluster methods. Specifically, equilibrium geometries for the reactants, products, intermediates, and transition states of the ground-state potential energy surface are characterized. Relative reaction enthalpies at 0 K (ΔH{sub 0K}) are reported; these values are comprised of electronic energies extrapolated to the complete basis set limit of CCSDT(Q) and zero-point vibrational energies computed at CCSD(T)/cc-pVTZ. A two-part mechanism involving CH{sub 3}O and NO{sub 2} production followed by radical recombination to CH{sub 3}ONO{sub 2} is determined to be the primary channel for formation of CH{sub 3}ONO{sub 2} under tropospheric conditions. Constrained optimizations of the reaction paths at CCSD(T)/cc-pVTZ suggest that the homolytic bond dissociations involved in this reaction path are barrierless.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach

X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a recently developed GW-Bethe-Salpeter equation approach, based on configurations modeled by path-integral molecular dynamics with the deep-learning technique. The neural network is trained on ab initio data obtained with strongly constrained and appropriately normed density functional theory. The observed changes in the XAS features of the NaCl solution, compared to those of pure water, are in good agreement between experimental and theoretical results. We provided detailed explanations for these spectral changes that occur when NaCl is solvated in pure water. Specifically, the presence of solvating ion pairs leads to localization of electron-hole excitons. As a result, our theoretical XAS results support the theory that the effects of the solvating ions on the H-bond network are mainly confined within the first hydration shell of ions, however beyond the shell the arrangement of water molecules remains to be comparable to that observed in pure water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Exploring ν signals in dark matter detectors

We investigate standard and non-standard solar neutrino signals in direct dark matter detection experiments. It is well known that even without new physics, scattering of solar neutrinos on nuclei or electrons is an irreducible background for direct dark matter searches, once these experiments reach the ton scale. Here, we entertain the possibility that neutrino interactions are enhanced by new physics, such as new light force carriers (for instance a ''dark photon'') or neutrino magnetic moments. We consider models with only the three standard neutrino flavors, as well as scenarios with extra sterile neutrinos. We find that low-energy neutrino-electron and neutrino-nucleus scattering rates can be enhanced by several orders of magnitude, potentially enough to explain the event excesses observed in CoGeNT and CRESST. We also investigate temporal modulation in these neutrino signals, which can arise from geometric effects, oscillation physics, non-standard neutrino energy loss, and direction-dependent detection efficiencies. We emphasize that, in addition to providing potential explanations for existing signals, models featuring new physics in the neutrino sector can also be very relevant to future dark matter searches, where, on the one hand, they can be probed and constrained, but on the other hand, their signatures could also be confused with dark matter signals.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Exploring the parameter space of warm-inflation models

Warm inflation includes inflaton interactions with other fields throughout the inflationary epoch instead of confining such interactions to a distinct reheating era. Previous investigations have shown that, when certain constraints on the dynamics of these interactions and the resultant radiation bath are satisfied, a low-momentum-dominated dissipation coefficient ∝T{sup 3}/m{sub χ}{sup 2} can sustain an era of inflation compatible with CMB observations. In this work, we extend these analyses by including the pole-dominated dissipation term ∝√(m{sub χ}T)exp (−m{sub χ}/T). We find that, with this enhanced dissipation, certain models, notably the quadratic hilltop potential, perform significantly better. Specifically, we can achieve 50 e-folds of inflation and a spectral index compatible with Planck data while requiring fewer mediator field (O(10{sup 4}) for the quadratic hilltop potential) and smaller coupling constants, opening up interesting model-building possibilities. We also highlight the significance of the specific parametric dependence of the dissipative coefficient which could prove useful in even greater reduction in field content.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Exploring cosmic homogeneity with the BOSS DR12 galaxy sample

In this study, we probe the transition to cosmic homogeneity in the Large Scale Structure (LSS) of the Universe using the CMASS galaxy sample of BOSS spectroscopic survey which covers the largest effective volume to date, 3 h -3 Gpc 3 at 0.43 ≤ z ≤ 0.7. We study the scaled counts-in-spheres, N( 2 (r), to assess the homogeneity scale of the universe using a Landy & Szalay inspired estimator. Defining the scale of transition to homogeneity as the scale at which D 2 (r) reaches 3 within 1%, i.e. D 2 (r)>2.97 for r>R H , we find R H = (63.3±0.7) h -1 Mpc, in agreement at the percentage level with the predictions of the ΛCDM model R H =62.0 h -1 Mpc. Thanks to the large cosmic depth of the survey, we investigate the redshift evolution of the transition to homogeneity scale and find agreement with the ΛCDM prediction. Finally, we find that D 2 is compatible with 3 at scales larger than 300 h -1 Mpc in all redshift bins. These results consolidate the Cosmological Principle and represent a precise consistency test of the ΛCDM model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Exploring QCD phase diagram at vanishing baryon density on the lattice

Here, I report on the current status of QCD phase diagram at vanishing baryon density. I focus on the QCD phase diagram with three degenerate quark flavor using Highly Improved Staggered Quarks on NT = 6 lattices. No evidence of a first order phase transition in the pion mass window of 80 $\lesssim$ m π $\lesssim$ 230 MeV is found. The pion mass at the critical point where the chiral first order phase transition ends is estimated to be m π c $\lesssim$ 45 MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Exploring the high-pressure behavior of superhard tungsten tetraboride

In this work, we examine the high-pressure behavior of superhard material candidate WB{sub 4} using high-pressure synchrotron x-ray diffraction in a diamond anvil cell up to 58.4 GPa. The zero-pressure bulk modulus, K{sub 0}, obtained from fitting the pressure-volume data using the second-order Birch-Murnaghan equation of state is 326 {+-} 3 GPa. A reversible, discontinuous change in slope in the c/a ratio is further observed at {approx}42 GPa, suggesting that lattice softening occurs in the c direction above this pressure. This softening is not observed in other superhard transition metal borides such as ReB{sub 2} compressed to similar pressures. Speculation on the possible relationship between this softening and the orientation of boron-boron bonds in the c direction in the WB{sub 4} structure is included. Finally, the shear and Young's modulus values are calculated using an isotropic model based on the measured bulk modulus and an estimated Poisson's ratio for WB{sub 4}.

Xie, Miao↗