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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Femtosecond x-ray diffraction reveals a liquid–liquid phase transition in phase-change materials

In phase-change memory devices, a material is cycled between glassy and crystalline states. The highly temperature-dependent kinetics of its crystallization process enables application in memory technology, but the transition has not been resolved on an atomic scale. Using femtosecond x-ray diffraction and ab initio computer simulations, we determined the time-dependent pair-correlation function of phase-change materials throughout the melt-quenching and crystallization process. We found a liquid–liquid phase transition in the phase-change materials Ag 4 In 3 Sb 67 Te 26 and Ge 15 Sb 85 at 660 and 610 kelvin, respectively. The transition is predominantly caused by the onset of Peierls distortions, the amplitude of which correlates with an increase of the apparent activation energy of diffusivity. This reveals a relationship between atomic structure and kinetics, enabling a systematic optimization of the memory-switching kinetics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Separation of Radiolytic Species at the Boehmite–Water Interface

The effect of radiation fields present in nuclear waste tanks on the structure and reactivity of Al-bearing phases, a major component of the solid waste inventory, and its implications for nuclear waste processing remain poorly understood. While H 2 release from irradiated Al-(oxy)hydroxide phases can be measured experimentally, the mechanisms that lead to its formation and the fate of other radiolytic species are not known. Density functional theory calculations were therefore performed to determine the energetics of radiolytic species (O - and H o ) across the interface between water and both the (010) and (101) facets of boehmite (γ-AlOOH), the two surfaces that dominate the morphology of boehmite particles at alkaline pH values relevant to tank waste. The DFT calculations employed semi-local and hybrid exchange-correlation functionals and consisted of a combination of energy minimizations and ab initio molecular dynamics simulations. The calculations showed that the release of H o radicals from boehmite into the liquid phase was highly exothermic whereas the O - radicals remained trapped at the surface of boehmite particles. Furthermore, the solid/water interface is therefore the locus of separation of radiolytic species and the accumulation of O - radicals under irradiation could lead to significant changes in particle reactivity

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

The statistics of peaks of Gaussian random fields

A set of new mathematical results on the theory of Gaussian random fields is presented, and the application of such calculations in cosmology to treat questions of structure formation from small-amplitude initial density fluctuations is addressed. The point process equation is discussed, giving the general formula for the average number density of peaks. The problem of the proper conditional probability constraints appropriate to maxima are examined using a one-dimensional illustration. The average density of maxima of a general three-dimensional Gaussian field is calculated as a function of heights of the maxima, and the average density of 'upcrossing' points on density contour surfaces is computed. The number density of peaks subject to the constraint that the large-scale density field be fixed is determined and used to discuss the segregation of high peaks from the underlying mass distribution. The machinery to calculate n-point peak-peak correlation functions is determined, as are the shapes of the profiles about maxima.

Bardeen, J. M.↗
NASA NTRS1995

A count probability cookbok: Spurious effects and the scaling model

We study the errors brought by finite volume effects and dilution effects on the practical determination of the count probability distribution function P(sub N)(n,l), which is the probability of having N objects in a cell of volume l cubed for a set of average number density n. Dilution effects are particularly revelant to the so-called sparse sampling strategy. This work is mainly done in the framework of the Bailan & Schaeffer scaling model, which assumes that the Q-body correlation functions obey the scaling relation Xi(sub Q)(lambda r(sub l),....lambda r(sub Q) = lambda(exp -(Q-1)gamma) Xi(sub Q)(r(sub 1),....r(sub Q)). We use three synthetic samples as references to perform our analysis: a fractal generated by a Rayleigh-Levy random walk with approximately 3 x 10(exp 4) objects, a sample dominated by a spherical power-law cluster with approximately 3 x 10(exp 4) objects and a cold dark matter (CDM) universe involving approximately 3 x 10(exp 5) matter particles.

Colombi, S.↗
DOE OSTI2020

Effects of pore size on water dynamics in mesoporous silica

Water confined in mesoporous silica plays a central role in its many uses ranging from gas sorption to nanoconfined chemical reactions. Here in this paper, the influence of pore diameter (2.5–5.4 nm) on water hydrogen bond (H-bond) dynamics in MCM41 and SBA15 mesoporous silicas is investigated using femtosecond infrared vibrational spectroscopy and molecular dynamics simulations on selenocyanate (SeCN-) anions dissolved in the pores. As shown recently, SeCN- spectral diffusion is a reliable probe of surrounding water H-bond structural motions. Additionally, the long CN stretch vibrational lifetime facilitates measurement of the full range of confined dynamics, which are much slower than in bulk water. The simulations shed light on quantitative details that are inaccessible from the spatially averaged observables. The dependence of SeCN- orientational relaxation and that of spectral diffusion on the distance from the silica interface are quantitatively described with an exponential decay and a smoothed step-function, respectively. The distance-dependence of both quantities is found to be independent of the diameter of the pores, and the spatial distribution of SeCN- is markedly non-uniform, reaching a maximum between the interface and the pore center. The results indicate that the commonly invoked two-state, or core–shell, model is a more appropriate description of spectral diffusion. Using these insights, we model the full time-dependence of the measured dynamics for all pore sizes and extract the “core” and “shell” dynamical correlation functions and SeCN- spatial probability distributions. The results are critically compared to those for water confined in reverse micelles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structural analysis of WO 3 -TeO 2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES

The structure of WO 3 -TeO 2 glasses containing 15, 20 and 25 mol% WO 3 are studied by neutron diffraction (ND), high energy X-ray diffraction (XRD) and X-ray Absorption Near Edge spectroscopy (XANES). The short-range structural properties of glasses i.e. Te-O and W-O speciation, coordination number distributions, bond-lengths, and the O-Te-O, O-W-O and O-O-O bond angle distributions in the glass network are determined by the Reverse Monte Carlo (RMC) simulations of the ND and XRD data. RMC technique successfully determined all partial pair correlation functions and the coordination number distributions revealed that glass network consists predominantly of TeO 4 and WO 4 units with small amounts of triangular, penta and hexa co-ordinated units. The average W-O and Te-O bond lengths are in the ranges: 1.69-1.75 +/- 0.01 angstrom and 1.99-2.00 +/- 0.01 angstrom respectively. Both W-O and Te-O correlation peaks are asymmetrical, that indicate a distribution of their bond lengths in the respective structural units. The O-Te-O bond angle distribution has a peak at 107 +/- 2 degrees. Similarly the O-W-O bond angle distribution has a peak at 108 +/- 5 degrees. On increasing the WO3 concentration from 15 to 25 mol%, the average Te-O coordination number decreases from 3.80 to 3.61 +/- 0.02 due to the structural transformation: TeO 4 → TeO 3 , similarly the W-O coordination also decreases and is in the range: 3.79-3.67 +/- 0.02. XANES studies found that the oxidation state of Te and W ions in the glasses are 4 + and 6 + respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Tensor network simulations of quasi-GPDs in the massive Schwinger model

Generalized parton distribution functions (GPDs) are off-diagonal light-cone matrix elements that encode the internal structure of hadrons in terms of quark and gluon degrees of freedom. In this work, we present the first nonperturbative study of quasi-GPDs in the massive Schwinger model, quantum electrodynamics in 1+1 dimensions (QED 2 ), within the Hamiltonian formulation of lattice field theory. Quasidistributions are spatial correlation functions of boosted states, which approach the relevant light-cone distributions in the luminal limit. Using tensor networks, we prepare the first excited state in the strongly coupled regime and boost it to close to the light-cone on lattices of up to 400 lattice sites. We compute both quasiparton distribution functions and, for the first time, quasi-GPDs, and study their convergence for increasingly boosted states. In addition, we perform analytic calculations of GPDs in the two-particle Fock-space approximation and in the Reggeized limit, providing qualitative benchmarks for the tensor network results. Our analysis establishes computational benchmarks for accessing partonic observables in low-dimensional gauge theories, offering a starting point for future extensions to higher dimensions, non-Abelian theories, and quantum simulations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1991

Stochastic mixing of protons from chaotic orbits in the nightside geomagnetosphere

The stochastic mixing of protons in the energy range from 1 to 30 keV in the nightside magnetosphere is studied by calculating the local divergence rate of neighboring orbits and the two-time velocity correlation function. The rate of divergence of neighboring bundles of trajectories is shown to have large bursts with average separation times of order 1 minute per e-folding during the crossing of the central plasma sheet in the region beyond -50 Re. For the Tsyganenko magnetosphere the net amount of orbit divergence is 15 to 20 e-foldings in one hour. The velocity correlations are shown to decay as power laws r-m with a distribution of m values. These results indicate that for short time (less than 1 hour) there is reversibility and memory for the protons but for longer times there is no memory for protons in the nightside magnetosphere.

Horton, W.↗
NASA NTRS2000

Method for suppressing noise in measurements

Techniques of combining separate but correlated measurements to form a second-order or higher order correlation function to suppress the effects of noise in the initial condition of a system capable of retaining memory of an initial state of the system with a characteristic relaxation time. At least two separate measurements are obtained from the system. The temporal separation between the two separate measurements is preferably comparable to or less than the characteristic relaxation time and is adjusted to allow for a correlation between two measurements.

Carson, Paul J.↗
DOE OSTI2022

CGC for ultra-peripheral Pb+Pb collisions at the Large Hadron Collider: a more realistic calculation

We provide the first calculation of two-gluon production at mid-rapidity in ultra-peripheral collisions in the Color Glass Condensate framework. To estimate systematic uncertainty associated with poor understanding of the wave function of the nearly real photon, we consider two diametrically different models: the dilute quark-antiquark dipole approximation and a vector meson, in which color charge density is approximated by McLerran-Venugopalan model. In the experimentally relevant range, the target nucleus can be faithfully approximated by a highly saturated state. This simplification enables us to perform efficient numerical simulations and extract the two-gluon correlation functions and the associated azimuthal harmonics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Femtoscopic study of the proton-proton and proton-deuteron systems in heavy-ion collisions at the LHC

This work reports femtoscopic correlations of p – – p ($\overline{p}$ – – $\overline{p}$) and p – – d ($\overline{p}$ – – $\overline{d}$) pairs measured in Pb–Pb collisions at center-of-mass energy per nucleon $\sqrt{s_{NN}}$ = 5.02 TeV in the ALICE Collaboration. A fit to the measured proton-proton correlation functions allows one to extract the dependence of the nucleon femtoscopic radius of the particle-emitting source on the pair transverse mass (m T ) and on the average charge particle multiplicity $\langle$dN ch /dη$\rangle$ 1/3 for three centrality intervals (0–10%, 10 – – 30 %, 30 – – 50 %). In both cases, the expected power-law and linear scalings are observed, respectively. The measured p–d correlations can be described by both two- and three-body calculations, indicating that the femtoscopy observable is not sensitive to the short-distance features of the dynamics of the p-(p-n) system, due to the large inter-particle distances in Pb–Pb collisions at the LHC. Indeed, in this study, the minimum measured femtoscopic source sizes for protons and deuterons have a minimum value at 2.73$^{+0.05}_{–0.05}$ and 3.10$^{+1.04}_{–0.86}$ fm, respectively, for the 30–50% centrality collisions. Moreover, the m T -scaling obtained for the p–p and p–d systems is compatible within 1σ of the uncertainties. These findings provide new input for fundamental studies on the production of light (anti)nuclei under extreme conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Measuring and unbiasing the BAO shift in the Ly α forest with AbacusSummit

ABSTRACT The Dark Energy Spectroscopic Instrument (DESI) places sub- per cent constraints on measurements of the Baryon Acoustic Oscillation (BAO) scaling parameters from the Ly $\alpha$ forest. However, no systematic error budget stemming from non-linearities in the three-dimensional clustering of the Ly $\alpha$ forest is included in the DESI-Ly $\alpha$ analysis. In this work, we measure the size of the shift of the BAO peak using large Ly $\alpha$ forest mocks produced on the N-body simulation suite AbacusSummit, which adopt the Fluctuating–Gunn–Peterson Approximation (FGPA). Specifically, we measure the Ly $\alpha$ autocorrelation and the Ly $\alpha$-quasar cross-correlation functions. To mitigate the noise, we adopt a linear control variates technique, reducing the error bars by a factor of up to $\sim \sqrt{50}$ on large scales. From the autocorrelation, we detect a small positive shift in radial direction of $\Delta \alpha _{\parallel }= 0.35~{{\ \rm per\ cent}}$ at the 3$\sigma$ level and virtually no shift in the transverse direction, $\alpha _\perp$. From the cross-correlation, we see a similar shift to $\Delta \alpha _\parallel$, albeit with larger error bars, and a small negative shift, $\Delta \alpha _{\perp }=\sim$0.25 per cent, at the 2$\sigma$ level. We also make a connection with the Ly $\alpha$ forest effective field theory (EFT) framework and find that the one-loop EFT power spectrum yields unbiased measurements of the BAO shift parameters in radial and transverse direction for Ly $\alpha$ auto- and the Ly $\alpha$-quasar cross-correlation measurements. When using the one-loop EFT framework, we find that we can recover the BAO parameters without a shift, which has important implications for future Ly $\alpha$ forest analyses based on EFT. This work paves the way for novel full-shape analyses of the currently observing DESI and future surveys such as the PFS, WEAVE-QSO, and 4MOST.

Hadzhiyska, Boryana↗
DOE OSTI2026

Quantum Ising model on (2+1)-dimensional anti–de Sitter space using tensor networks

We study the quantum Ising model on (2+1)-dimensional anti-de Sitter space using matrix product states (MPS) and matrix product operators (MPOs). We explore the bulk phase diagram of the theory on regular tessellations of hyperbolic space with coordination number seven and find disordered and ordered phases separated by a phase transition. We find that the boundary-boundary spin correlation function exhibits power law scaling deep in the disordered phase of the Ising model consistent with holography. At the critical point, we find the boundary entanglement entropy scales logarithmically with subsystem size but away from this, we see a linear scaling. In comparison, the full system exhibits a volume law scaling, which is expected in chaotic and/or highly connected systems. We also measure out of time ordered correlators (OTOCs) to explore the scrambling behavior of the theory.

Quantum spin models↗
DOE OSTI2026

Development of local hybrid density functionals to treat self-interaction error and many-electron effects

The goal of this project was to improve density functional theory (DFT) for systems where conventional semilocal approximations are limited by self-interaction error (SIE) and by near-degeneracy or strong many-electron effects. While DFT remains the only broadly practical first-principles framework for large-scale materials simulations, its predictive accuracy is often challenged in situations involving stretched bonds, charge transfer, transition-metal chemistry, magnetic couplings, band gaps, and correlated electronic states. This project addressed these limitations by developing physically grounded and numerically robust exchange–correlation functionals that retain the efficiency of modern DFT while extending its predictive scope.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Probing the Diffuse Ly α Emission on Cosmological Scales: Ly α Emission Intensity Mapping Using the Complete SDSS-IV eBOSS

Based on Sloan Digital Sky Survey Data Release 16, we have detected the large-scale structure of Lyα emission in the universe at redshifts z = 2–3.5 by cross-correlating quasar positions and Lyα emission imprinted in the residual spectra of luminous red galaxies. We apply an analytical model to fit the corresponding Lyα surface brightness profile and multipoles of the redshift-space quasar–Lyα emission cross-correlation function. The model suggests an average cosmic Lyα luminosity density of $6.6^{+3.3}_{-3.1}$ x 10 40 erg s -1 cMpc -3 , a ~2σ detection with a median value about 8–9 times those estimated from deep narrowband surveys of Lyα emitters at similar redshifts. Although the low signal-to-noise ratio prevents us from a significant detection of the Lyα forest–Lyα emission cross-correlation, the measurement is consistent with the prediction of our best-fit model from quasar–Lyα emission cross-correlation within current uncertainties. We rule out the scenario where the Lyα photons mainly originate from quasars. We find that Lyα emission from star-forming galaxies, including contributions from that concentrated around the galaxy centers and that in diffuse Lyα-emitting halos, is able to explain the bulk of the Lyα luminosity density inferred from our measurements. Ongoing and future surveys can further improve the measurements and advance our understanding of the cosmic Lyα emission field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Investigating the composition of the $K$$^{*}_{0}$(700) state with π ± $K$$^{0}_{S}$ correlations at the LHC

The first measurements of femtoscopic correlations with the particle pair combinations π ± $K$$^{0}_{S}$ in pp collisions at $\sqrt{s}$ = 13 TeV at the Large Hadron Collider (LHC) are reported by the ALICE experiment. Using the femtoscopic approach, it is shown that it is possible to study the elusive $K$$^{*}_{0}$(700) particle that has been considered a tetraquark candidate for over forty years. Source and final-state interaction parameters are extracted by fitting a model assuming a Gaussian source to the experimentally measured two-particle correlation functions. The final-state interaction in the π ± $K$$^{0}_{S}$ system is modeled through a resonant scattering amplitude, defined in terms of a mass and a coupling parameter, The extracted mass and Breit–Wigner width, derived from the coupling parameter, of the final-state interaction are found to be consistent with previous measurements of the $K$$^{*}_{0}$ (700). The small value and increase of the correlation strength with increasing source size support the hypothesis that the $K$$^{*}_{0}$(700) is a four-quark state, i.e. a tetraquark state of the form (q 1 , $\bar{q}$ 2 , q 3 , $\bar{q}$ 3 ) in which q 1 , q 2 and q 3 indicate the flavor of the valence quarks of the π and $K$$^{0}_{S}$. This latter trend is also confirmed via a simple geometric model that assumes a tetraquark structure of the $K$$^{*}_{0}$(700) resonance.

13 TeV pp collisions↗
DOE OSTI2024

Generating mock galaxy catalogues for flux-limited samples like the DESI Bright Galaxy Survey

ABSTRACT Accurate mock galaxy catalogues are crucial to validate analysis pipelines used to constrain dark energy models. We present a fast HOD-fitting method which we apply to the AbacusSummit simulations to create a set of mock catalogues for the DESI Bright Galaxy Survey, which contain r-band magnitudes and $(g-r)$ colours. The halo tabulation method fits HODs for different absolute magnitude threshold samples simultaneously, preventing unphysical HOD crossing between samples. We validate the HOD fitting procedure by fitting to real-space clustering measurements and galaxy number densities from the MXXL BGS mock, which was tuned to the SDSS and GAMA surveys. The best-fitting clustering measurements and number densities are mostly within the assumed errors, but the clustering for the faint samples is low on large scales. The best-fitting HOD parameters are robust when fitting to simulations with different realizations of the initial conditions. When varying the cosmology, trends are seen as a function of each cosmological parameter. We use the best-fitting HOD parameters to create cubic box and cut sky mocks from the AbacusSummit simulations, in a range of cosmologies. As an illustration, we compare the ${}^{0.1}M_r\lt -20$ sample of galaxies in the mock with BGS measurements from the DESI one-percent survey. We find good agreement in the number densities, and the projected correlation function is reasonable, with differences that can be improved in the future by fitting directly to BGS clustering measurements. The cubic box and cut-sky mocks in different cosmologies are made publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Partition Density Functionals: Theory and Applications. Final Technical Report

Partition Density Functional Theory is a method to calculate the energy and density of a molecule via self-consistent calculations on isolated fragments. At the start of this project, Partition Density Functional Theory (PDFT) had only been applied to one-dimensional model systems of non-interacting electrons. Its most appealing feature (the reason why PDFT was born in the first place) was that it allowed one to construct an internally-consistent Density Functional Theory (DFT) valid for non-integer electron numbers to be used in the context of Chemical Reactivity Theory. Many formal properties of the quantities entering the theory, such as partition potentials, were unknown when the project started. The connections with other fragment-based electronic structure methods, and especially with embedding theories, were unclear, and the potential of PDFT for fixing problems of approximate exchange-correlation functionals was unanticipated. Supported by grant DE-SC0005031, we made progress in developing, understanding, implementing, and applying PDFT. We discovered its potential for applications in situations where approximate DFT fails, such as when stretching bonds or when calculating the energy of weakly-interacting systems, both cases of importance for energy research applications. We extended PDFT in several directions (spin-densities, current densities, external electric and magnetic fields), and carried out many calculations on diatomic molecules and small clusters to test ideas for approximate non-additive functionals. As a result, we were able to propose physically-motivated fragment-density approximations for both covalent and weak bonds. Because many applications will increasingly benefit from efficient and accurate electronic-structure calculations via density-embedding techniques, the research results enabled by this grant should prove useful for addressing complex problems in a wide variety of fields, from chemistry to molecular biology and materials engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗