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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi 0.5 Mn 1.5 O 4 Cathode

While significant magnetic interactions exist in lithium transition metal oxides, commonly used as Li-ion cathodes, the interplay between magnetic couplings, disorder, and redox processes remains poorly understood. In this work, we focus on the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) cathode as a model system on which to apply a computational framework that uses first principles-based statistical mechanics methods to predict the finite temperature magnetic properties of materials and provide insights into the complex interplay between magnetic and chemical degrees of freedom. Density functional theory calculations on multiple distinct Ni–Mn orderings within the LNMO system, including the ordered ground-state structure (space group P4332), reveal a preference for a ferrimagnetic arrangement of the Ni and Mn sublattices due to strong antiferromagnetic superexchange interactions between neighboring Mn 4+ and Ni 2+ ions and ferromagnetic Mn–Mn and Ni–Ni couplings, as revealed by magnetic cluster expansions. These results are consistent with qualitative predictions using the Goodenough-Kanamori-Anderson rules. Simulations of the finite temperature magnetic properties of LNMO are conducted using Metropolis Monte Carlo. We find that a “semiclassical” Monte Carlo sampling method based on the Heisenberg Hamiltonian accurately predicts experimental magnetic transition temperatures observed in magnetometry measurements. This study highlights the importance of a robust computational toolkit that accurately captures the complex chemomagnetic interactions and predicts finite temperature magnetic behavior to help analyze experimental magnetic and magnetic resonance spectroscopy data acquired ex situ and operando.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Statistical Perspectives on Stratospheric Transport

Long-lived tropospheric source gases, such as nitrous oxide, enter the stratosphere through the tropical tropopause, are transported throughout the stratosphere by the Brewer-Dobson circulation, and are photochemically destroyed in the upper stratosphere. These chemical constituents, or "tracers" can be used to track mixing and transport by the stratospheric winds. Much of our understanding about the stratospheric circulation is based on large scale gradients and other spatial features in tracer fields constructed from satellite measurements. The point of view presented in this paper is different, but complementary, in that transport is described in terms of tracer probability distribution functions (PDFs). The PDF is computed from the measurements, and is proportional to the area occupied by tracer values in a given range. The flavor of this paper is tutorial, and the ideas are illustrated with several examples of transport-related phenomena, annotated with remarks that summarize the main point or suggest new directions. One example shows how the multimodal shape of the PDF gives information about the different branches of the circulation. Another example shows how the statistics of fluctuations from the most probable tracer value give insight into mixing between different regions of the atmosphere. Also included is an analysis of the time-dependence of the PDF during the onset and decline of the winter circulation, and a study of how "bursts" in the circulation are reflected in transient periods of rapid evolution of the PDF. The dependence of the statistics on location and time are also shown to be important for practical problems related to statistical robustness and satellite sampling. The examples illustrate how physically-based statistical analysis can shed some light on aspects of stratospheric transport that may not be obvious or quantifiable with other types of analyses. An important motivation for the work presented here is the need for synthesis of the large and growing database of observations of the atmosphere and the vast quantities of output generated by atmospheric models.

Sparling, L. C.↗
NASA NTRS1990

Density fluctuations in strong Langmuir turbulence - Scalings, spectra, and statistics

A recently developed two-component model of strong Langmuir turbulence is applied to determine the scalings, spectra, and statistics of the associated density fluctuations. The predictions are found to be in excellent agreement with extensive results from numerical solution of the Zakharov equations in two and three dimensions.

Robinson, P. A.↗
NASA NTRS1987

Statistical properties of magnetic field fluctuations in the distant plasmasheet

Short (less than 1 min) and long time (greater than 5 min) variations of the plasmasheet magnetic field have been examined during all intervals when ISEE-3 was at distances x less than -200 earth radii. It is determined that short period magnetic turbulence increases by a factor of about 3 with increasing geomagnetic activity, as indicated by AE. In contrast, long period field variations with North-then-South signatures at plasmasheet entry occur about 2.5 times more frequently than South-then-North signatures. This result, combined with other previous ISEE-3 results, is in agreement with the interpretation that the North-South plasmasheet features are plasmoids propagating tailward. However, a statistical examination of the geomagnetic activity relationship indicates that there does not appear to be any substorm dependence on these North-South events.

Tsurutani, Bruce T.↗
NASA NTRS1984

Large-scale inhomogeneities and galaxy statistics

The density fluctuations associated with the formation of large-scale cosmic pancake-like and filamentary structures are evaluated using the Zel'dovich approximation for the evolution of nonlinear inhomogeneities in the expanding universe. It is shown that the large-scale nonlinear density fluctuations in the galaxy distribution due to pancakes modify the standard scale-invariant correlation function xi(r) at scales comparable to the coherence length of adiabatic fluctuations. The typical contribution of pancakes and filaments to the J3 integral, and more generally to the moments of galaxy counts in a volume of approximately (15-40 per h Mpc)exp 3, provides a statistical test for the existence of large scale inhomogeneities. An application to several recent three dimensional data sets shows that despite large observational uncertainties over the relevant scales characteristic features may be present that can be attributed to pancakes in most, but not all, of the various galaxy samples.

Schaeffer, R.↗
DOE OSTI2020

Range-separated stochastic resolution of identity: Formulation and application to second-order Green’s function theory

We develop a range-separated stochastic resolution of identity (RS-SRI) approach for the four-index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic RI and the remaining terms are treated using a SRI. The approach is implemented within a second-order Green’s function formalism with an improved O(N 3 ) scaling with the size of the basis set, N. Moreover, the RS approach greatly reduces the statistical error compared to the full stochastic version [T. Y. Takeshita et al., J. Chem. Phys. 151, 044114 (2019)], resulting in computational speedups of ground and excited state energies of nearly two orders of magnitude, as demonstrated for hydrogen dimer chains and water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Measuring the Speed of Sound Using Cumulants of Baryon Number

Here, we show that the values of the first three cumulants of the baryon number distribution can be used to calculate the isothermal speed of sound and its logarithmic derivative with respect to the baryon-number density. We discuss applications of this result to heavy-ion collision experiments and address possible challenges, including effects due to baryon-number conservation, differences between proton and baryon cumulants, and the influence of finite-number statistics on fluctuation observables in both ex periment and hadronic transport simulations. In particular, we investigate the relation between quantities calculated in infinite, continuous matter, and observables obtained in simulations using a finite number of particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1975

Observations of the Circinus X-1 region

The X-ray telescope on board the OSO-7 satellite has provided observations of the Cir X-1 region for over 110 days between December 1971 and March 1973. Although statistically significant fluctuations in the 7- to 11-keV flux were measured, no periodicities in the range between 5 hours and 100 days were found to an upper limit of about 40 percent amplitude. Intensities in the 7- to 57-keV range show variability by a factor of approximately 25 and changes in the spectral shape reflected by a number spectral index varying from about 1.1 to about 3.0. There is a positive correlation between intensity and spectral shape, with a steeper spectrum at times of peak intensity. Although power-law, exponential, and blackbody spectral shapes are equally good fits to these data alone, examination of all the available data appears to rule out a simple blackbody spectrum, at least at times of maximum intensity.

Baity, W. A.↗
DOE OSTI2023

Thermal-fluctuation effects on small-scale statistics in turbulent gas flow

Kolmogorov's theory of turbulence assumes that the small-scale turbulent structures in the energy cascade are universal and are determined by the energy dissipation rate and the kinematic viscosity alone. However, thermal fluctuations, absent from the continuum description, terminate the energy cascade near the Kolmogorov length scale. Here, we propose a simple superposition model to account for the effects of thermal fluctuations on small-scale turbulence statistics. Furthermore, for compressible Taylor–Green vortex flow, we demonstrate that the superposition model in conjunction with data from direct numerical simulation of the Navier–Stokes equations yields spectra and structure functions that agree with the corresponding quantities computed from the direct simulation Monte Carlo method of molecular gas dynamics, verifying the importance of thermal fluctuations in the dissipation range.

42 ENGINEERING↗
NASA NTRS1999

Random Dopant Induced Threshold Voltage Lowering and Fluctuations in Sub 50 nm MOSFETs: a Statistical 3D 'Atomistic' Simulation Study

A 3D 'atomistic' simulation study of random dopant induced threshold voltage fluctuations and lowering in sub 50 nm MOSFETs is presented. The attention is focused mainly on devices with 30 nm effective channel length which represent the expected level of scaling at the end of the Silicon Roadmap. An efficient algorithm, based on a single 3D ap solution of the Poisson equation and a simplified current continuity equation, is used in the simulations. Large samples of microscopically different devices (typically 200) arc used in order to obtain statistically reliable results. The influence of different aspects of the conventional MOSFET design on the threshold voltage fluctuations and lowering are investigated. Results for fluctuation resistant device architectures based on low-doped epitaxial channel MOSFETs are also presented.

Asenov, Asen↗
DOE OSTI2024

Hydrodynamic fluctuations near a Hopf bifurcation: Stochastic onset of vortex shedding behind a circular cylinder

Here, we investigate hydrodynamic fluctuations in the flow past a circular cylinder near the critical Reynolds number Re c for the onset of vortex shedding. Starting from the fluctuating Navier-Stokes equations, we perform a perturbation expansion around Re c to derive analytical expressions for the statistics of the fluctuating lift force. Molecular-level simulations using the direct simulation Monte Carlo method support the theoretical predictions of the lift power spectrum and amplitude distribution. Notably, we have been able to collect sufficient statistics at distances Re ⁡/ Re c – 1 = O ⁡(10 –3 ) from the instability that confirm the appearance of non-Gaussian fluctuations, and we observe that they are associated with intermittent vortex shedding. These results emphasize how unavoidable thermal-noise-induced fluctuations become dramatically amplified in the vicinity of oscillatory flow instabilities and that their onset is fundamentally stochastic.

42 ENGINEERING↗
NASA NTRS1983

Climate variability and atmospheric teleconnection from satellite observed cloud fluctuations

To investigate the low-frequency variability of the large-scale circulation over the tropics and its relationship with different regions of the globe, statistics of cloud fluctuations, as inferred from outgoing longwave radiation (OLR) are used. The data consists of seven years of global OLR in a 2.5 x 2.5-deg grid derived from NOAA polar orbiting satellite observations. The time series of area-averaged monthly deviation from the seven-year mean of OLR over an equatorial Central Pacific region is presented. It is shown that positive and negative deviations reflect local drier and wetter than normal conditions, respectively. Consideration is given to teleconnection based on the Central Pacific variations and to southern oscillation contributions.

Lau, K. M.↗
NASA NTRS1988

Speckle in the diffraction patterns of Hendricks-Teller and icosahedral glass models

It is shown that the X-ray diffraction patterns from the Hendricks-Teller model for layered systems and the icosahedral glass models for the icosahedral phases show large fluctuations between nearby scattering wave vectors and from sample to sample, that are quite analogous to laser speckle. The statistics of these fluctuations are studied analytically for the first model and via computer simulations for the second. The observability of these effects is discussed briefly.

Garg, Anupam↗
DOE OSTI2022

Surface fluctuating hydrodynamics methods for the drift-diffusion dynamics of particles and microstructures within curved fluid interfaces

Here we introduce fluctuating hydrodynamics approaches on surfaces for capturing the drift-diffusion dynamics of particles and microstructures immersed within curved fluid interfaces of spherical shape. We take into account the interfacial hydrodynamic coupling, traction coupling with the surrounding bulk fluid, and thermal fluctuations. For fluid-structure interactions, we introduce Immersed Boundary Methods (IBM) and related Stochastic Eulerian-Lagrangian Methods (SELM) for curved surfaces. We use these approaches to investigate the statistics of surface fluctuating hydrodynamics and microstructures. For velocity autocorrelations, we find characteristic power-law scalings $τ^{-1}, τ^{-2}$, and plateaus can emerge. This depends on the physical regime associated with the geometry, surface viscosity, and bulk viscosity. This differs from the characteristic $τ^{-3/2}$ scaling for bulk three dimensional fluids. We develop theory explaining these observed power-laws associated with time-scales for dissipation within the fluid interface and coupling to the surrounding fluid. We then use our introduced methods to investigate a few example systems and roles of hydrodynamic coupling and thermal fluctuations including for the kinetics of passive particles and active microswimmers in curved fluid interfaces.

97 MATHEMATICS AND COMPUTING↗