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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 829 records · Page 46
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DOE OSTI2015

Thermal conductivity in large-J two-dimensional antiferromagnets: Role of phonon scattering

Motivated by the recent heat transport experiments in 2D antiferromagnets, such as La 2 CuO 4 , where the exchange coupling J is larger than the Debye energy Θ D , we discuss different types of relaxation processes for magnon heat current with a particular focus on coupling to 3D phonons. In this work, we study thermal conductivity by these in-plane magnetic excitations using two distinct techniques, Boltzmann formalism within the relaxation-time approximation and memory-function approach. Within these approaches, a close consideration is given to the scattering of magnons by both acoustic and optical branches of phonons. A remarkable accord between the two methods with regards to the asymptotic behavior of the effective relaxation rates is demonstrated. Additional scattering mechanisms, due to grain boundaries, impurities, and finite correlation length in the paramagnetic phase, are discussed and included in the calculations of the thermal conductivity κ(T). Again, we demonstrate a close similarity of the results from the two techniques of calculating κ(T). Our complementary approach strongly suggests that scattering from optical or zone-boundary phonons is important for magnon heat current relaxation in a high temperature window of Θ D ≲T$\ll$J.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Influence of interstitial Mn on local structure and magnetism in Mn 1 + δ Sb

We report x-ray total scattering and pair distribution function (PDF) studies of the structural relaxation around interstitial manganese (Mn i ) in ferromagnetic Mn 1+δ Sb (0.03 ≤ δ ≤ 0.23) alloys, guided by density functional theory (DFT). Refinements to the experimental PDF using a crystallographically constrained structural model indicate an expansion in the equatorial plane of the Mn i Sb 5 trigonal bipyramidal site, which introduces significant positional disorder in addition to the nominally random occupation of interstitial voids. Observation of a weak diffuse signal near the symmetry-forbidden (001) reflection position is indicative of correlated disorder from the clustering of Mn i . Density functional relaxation of supercells approximating the δ = 0.08, 0.15, and 0.23 compositions provides improved models that accurately describe the short-range structural distortions captured in the PDFs. Furthermore, such structural relaxation increases the DFT calculated moment on Mn i , which aligns antiparallel to the primary Mn moments, but leads to insubstantial changes in the average Mn and Sb moments and moments of Mn and Sb proximal to interstitials, thus providing a more accurate description of the observed bulk magnetic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections

Here, we present first-principles calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the GW and Bethe-Salpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well suited for high-accuracy calculations on molecules, as we show by comparing against G 0 W 0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the GW approximation that include a local density approximation (LDA)–derived vertex function (Γ LDA ) and quasiparticle-self-consistent (QS) iterations. We find that Γ LDA and quasiparticle self-consistency shift IPs and EAs by roughly the same magnitude, but with opposite sign for IPs and the same sign for EAs. G 0 W 0 and QS GW Γ LDA are more accurate for IPs, while G 0 W 0 Γ LDA and QS GW are best for EAs. For optical excitations, we find that perturbative GW -BSE underestimates the singlet excitation energy, while self-consistent GW -BSE results in good agreement with previous best-estimate values for both valence and Rydberg excitations. Finally, our work suggests that a hybrid approach, in which G 0 W 0 energies are used for occupied orbitals and G 0 W 0 Γ LDA for unoccupied orbitals, also yields optical excitation energies in good agreement with experiment but at a smaller computational cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Surprising robustness of particle-hole symmetry for composite-fermion liquids

Here, we report on fixed phase diffusion Monte Carlo calculations that show that, even for a large amount of Landau level mixing, the energies of the Pfaffian and anti-Pfaffian phases remain very nearly the same, as also do the excitation gaps at 1/3 and 2/3. These results, combined with previous theoretical and experimental investigations, indicate that particle hole (PH) symmetry for composite fermion states is much more robust than a priori expected, emerging even in models that explicitly break PH symmetry. We provide insight into this fact by showing that the low energy physics of a generic repulsive 3-body interaction is captured, to a large extent and over a range of filling factors, by a mean field approximation that maps it into a PH symmetric 2-body interaction. This explains why Landau level mixing, which effectively generates such a generic 3-body interaction, is inefficient in breaking PH symmetry. As a byproduct, our results provide a systematic construction of a 2-body interaction which produces, to a good approximation, the Pfaffian wave function as its ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Fractional quantum Hall systems near nematicity: Bimetric theory, composite fermions, and Dirac brackets

Here, we perform a detailed comparison of the Dirac composite fermion and the recently proposed bimetric theory for a quantum Hall Jain states near half filling. By tuning the composite Fermi liquid to the vicinity of a nematic phase transition, we discover that the two theories are equivalent to each other. We verify that the single mode approximation for the response functions and the static structure factor becomes reliable near the phase transition. We show that the dispersion relation of the nematic mode near the phase transition can be obtained from the Dirac brackets between the components of the nematic order parameter. The dispersion is quadratic at low momenta and has a magnetoroton minimum at a finite momentum, which is not related to any nearby inhomogeneous phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Lattice quantum chromodynamics at large isospin density

We present an algorithm to compute correlation functions for systems with the quantum numbers of many identical mesons from lattice quantum chromodynamics (QCD). The algorithm is numerically stable and allows for the computation of n-pion correlation functions for n ϵ {1, … , N} using a single N × N matrix decomposition, improving on previous algorithms. We apply the algorithm to calculations of correlation functions with up to 6144 charged pions using two ensembles of gauge field configurations generated with quark masses corresponding to a pion mass m π = 170 MeV and spacetime volumes of (4.4 3 × 8.8) fm 4 and (5.8 3 × 11.6) fm 4 . We also discuss statistical techniques for the analysis of such systems, in which the correlation functions vary over many orders of magnitude. In particular, we observe that the many-pion correlation functions are well-approximated by log-normal distributions, allowing the extraction of the energies of these systems. Using these energies, the large-isospin-density, zero-baryon-density region of the QCD phase diagram is explored. A peak is observed in the energy density at an isospin chemical potential μ I ~ 1.5m π , signaling the transition into a Bose-Einstein condensed phase. The isentropic speed of sound, c s , in the medium is seen to exceed the ideal-gas (conformal) limit ($c^{2}_{s} ≤ 1/3)$ over a wide range of chemical potential before falling towards the asymptotic expectation at μ I ~ 15m π . These, and other thermodynamic observables, indicate that the isospin chemical potential must be large for the system to be well described by an ideal gas or perturbative QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Semiconducting cubic titanium nitride in the Th 3 P 4 structure

We report the discovery of a long-sought-after phase of titanium nitride with stoichiometry Ti3N4 using diamond anvil cell experiments combined with in situ high-resolution x-ray diffraction and Raman spectroscopy techniques, supported by ab initio calculations.

14 SOLAR ENERGY↗
DOE OSTI2022

Inverse Calculation of Burden Distribution Matrix Using B-spline Model Based PDF control in Blast Furnace Burden Charging Process

The inverse calculation of burden distribution matrix (BDM) is one of the most important challenges in the blast furnace operation in iron-making processes. In general, blast furnace consumes 65% of the total energy for the whole steel-making. Focusing on this practical challenge, this article proposes a new burden distribution spatial model in calculating burden charging process, and develops a B-spline approximation-based probability density function (PDF) control algorithm to assign the expected thickness distribution of burden layer and, thus, develops a new method for the required inverse calculation of BDM. First, a novel method for the thickness distribution of burden layer is given using B-spline model to produce an expected distribution shape subjected to a desired tracking within a specific spatial constraint. Then, according to the coexistence of continuous and bounded discrete variables in BDM, a novel hybrid optimization control method by combining integer programming and PDF tracking is further established for the effective inverse calculation of BDM. Finally, the proposed PDF-based iterative inverse calculation of BDM using B-spline models are tested using various data from industrial examples. Furthermore, the simulation results show that the proposed method is well suited to solve the BDM inverse calculation problem in practice.

42 ENGINEERING↗
DOE OSTI2015

Interaction of Rydberg atoms in circular states with the alkaline-earth Ca(4s{sup 2}) and Sr(5s{sup 2}) atoms

The resonant mechanism of interaction of alkaline-earth atoms having a low electron affinity to Rydberg atoms in circular (l = vertical bar m vertical bar = n–1) and near-circular states has been studied. To describe the dynamics of resonant processes accompanied by nonadiabatic transitions between ionic and Rydberg covalent terms of a quasimolecule, an approach based on the integration of coupled equations for the probability amplitudes has been developed taking into account the possibility of the decay of an anion in the Coulomb field of the positive ionic core of a highly excited atom. The approach involves the specific features of the problem associated with the structure of the wavefunction of a Rydberg electron in states with high orbital angular momenta l ∼ n–1. This approach provides a much more accurate description of the dynamics of electronic transitions at collisions between atoms than that within the modified semiclassical Landau–Zener model. In addition, this approach makes it possible to effectively take into account many channels of the problem. The cross sections for resonant quenching of Rydberg states of the Li(nlm) atom with given principal n, orbital l = n–1, and magnetic m quantum numbers at thermal collisions with the Ca(4s{sup 2}) and Sr(5s{sup 2}) atoms have been calculated. The dependences of the results on n, m, and angle α between the relative velocity of the atoms and the normal to the plane of the orbit of the Rydberg electron have been obtained. The influence of orientational effects on the efficiency of the collisional destruction of circular and near-circular states has been studied. The results indicate a higher stability of such states to their perturbations by neutral particles as compared to usually studied nl states with low values of l (l ≪ n)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Wave Breaking in Dispersive Fluid Dynamics of the Bose–Einstein Condensate

The problem of wave breaking during its propagation in the Bose–Einstein condensate to a stationary medium is considered for the case when the initial profile at the breaking instant can be approximated by a power function of the form (–x){sup 1/n}. The evolution of the wave is described by the Gross–Pitaevskii equation so that a dispersive shock wave is formed as a result of breaking; this wave can be represented using the Gurevich–Pitaevskii approach as a modulated periodic solution to the Gross–Pitaevskii equation, and the evolution of the modulation parameters is described by the Whitham equations obtained by averaging the conservation laws over fast oscillations in the wave. The solution to the Whitham modulation equations is obtained in closed form for n = 2, 3, and the velocities of the dispersion shock wave edges for asymptotically long evolution times are determined for arbitrary integers n > 1. The problem considered here can be applied for describing the generation of dispersion shock waves observed in experiments with the Bose–Einstein condensate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Density dependence of electron mobility in the accumulation mode for fully depleted SOI films

The electron mobility µ{sub eff} in the accumulation mode is investigated for undepleted and fully depleted double-gate n{sup +}–n–n{sup +} silicon-on-insulator (SOI) metal–oxide–semiconductor field-effect transistors (MOSFET). To determine the range of possible values of the mobility and the dominant scattering mechanisms in thin-film structures, it is proposed that the field dependence of the mobility µ{sub eff} be replaced with the dependence on the density N{sub e} of induced charge carriers. It is shown that the dependences µ{sub eff}(N{sub e}) can be approximated by the power functions µ{sub eff}(N{sub e}) ∝ N{sub e}{sup -n}, where the exponent n is determined by the chargecarrier scattering mechanism as in the mobility field dependence. The values of the exponent n in the dependences µ{sub eff}(N{sub e}) are determined when the SOI-film mode near one of its surfaces varies from inversion to accumulation. The obtained results are explained from the viewpoint of the electron-density redistribution over the SOI-film thickness and changes in the scattering mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electron mobility in the inversion layers of fully depleted SOI films

The dependences of the electron mobility μ{sub eff} in the inversion layers of fully depleted double–gate silicon-on-insulator (SOI) metal–oxide–semiconductor (MOS) transistors on the density N{sub e} of induced charge carriers and temperature T are investigated at different states of the SOI film (inversion–accumulation) from the side of one of the gates. It is shown that at a high density of induced charge carriers of N{sub e} > 6 × 10{sup 12} cm{sup –2} the μeff(T) dependences allow the components of mobility μ{sub eff} that are related to scattering at surface phonons and from the film/insulator surface roughness to be distinguished. The μ{sub eff}(N{sub e}) dependences can be approximated by the power functions μ{sub eff}(N{sub e}) ∝ N{sub e}{sup −n}. The exponents n in the dependences and the dominant mechanisms of scattering of electrons induced near the interface between the SOI film and buried oxide are determined for different N{sub e} ranges and film states from the surface side.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Electronic Excitation Energy Transfer in an Array of CdS Quantum Dots on a Quasi-Two-Dimensional Surface

The optical spectra of films composed of spherical silicon-dioxide particles coated with small-radius CdS quantum dots are recorded and analyzed. Large shifts of the absorption and photoluminescence bands are detected and studied in relation to the concentration of quantum dots and to the pumping density and wavelength. Analysis of the experimental data shows that the effects are due to electronic excitation energy transfer by particles through the mechanism of tunneling induced by a strong interaction between quantum dots. The results obtained at low pumping densities and different excitation wavelengths make it possible to describe the size distribution of CdS quantum dots. This distribution can be adequately approximated with a Gaussian function.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A substandard candle: the low-$$\nu $$ method at few-GeV neutrino energies

Abstract As accelerator-based neutrino oscillation experiments improve oscillation parameter constraints with more data, control over systematic uncertainties on the incoming neutrino flux and interaction models is increasingly important. The intense beams offered by modern experiments permit a variety of options to constrain the flux using in situ “standard candle” measurements. These standard candles must use very well understood interaction processes to avoid introducing additional interaction model dependence. One option often discussed in this context is the “low- $$\nu $$ ν ” method, which is designed to isolate neutrino interactions where there is low energy-transfer to the nucleus, such that the interaction cross section is expected to be approximately constant as a function of neutrino energy. The shape of the low-energy transfer event sample can then be used to extract the flux shape. Applications of the method at high neutrino energies (many tens of GeV) are well understood. However, the applicability of the method at the lower energies of current and future few-GeV accelerator neutrino experiments remains unclear due to the presence of nuclear and form-factor effects inherent in the interaction models.In this analysis we examine the prospects for improving constraints on the accelerator neutrino fluxes in situ with the low- $$\nu $$ ν method in an experiment-independent way, using (anti)neutrino interactions on argon and hydrocarbon targets from the GENIE, NEUT, NuWro and GiBUU event generators. We begin by investigating the extent to which deviations from the constant cross-section assumption are dependent on poorly understood aspects of the neutrino interaction model. We then assess whether a low energy-transfer event sample can be confidently identified using experimentally accessible observables. We finally consider how the practicalities of reconstructing the energy spectrum of interacting neutrinos in realistic detectors might further limit the utility of low- $$\nu $$ ν flux constraints. The results show that flux constraints from the low- $$\nu $$ ν method would be severely dependent on the interaction model assumptions used in an analysis of neutrinos with energies below 5 GeV, and anti-neutrinos below at least 15 GeV. The spread of model predictions show that a low- $$\nu $$ ν analysis is unlikely to offer much improvement on typical neutrino flux uncertainties, even with a perfect detector. Notably—running counter to the assumption inherent to the low- $$\nu $$ ν method—the model-dependence increases with decreasing energy transfer for experiments in the few-GeV region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A Novel Noise-Aware Classical Optimizer for Variational Quantum Algorithms

A key component of variational quantum algorithms (VQAs) is the choice of classical optimizer employed to update the parameterization of an ansatz. It is well recognized that quantum algorithms will, for the foreseeable future, necessarily be run on noisy devices with limited fidelities. Thus, the evaluation of an objective function (e.g., the guiding function in the quantum approximate optimization algorithm (QAOA) or the expectation of the electronic Hamiltonian in variational quantum eigensolver (VQE)) required by a classical optimizer is subject not only to stochastic error from estimating an expected value but also to error resulting from intermittent hardware noise. Model-based derivative-free optimization methods have emerged as popular choices of a classical optimizer in the noisy VQA setting, based on empirical studies. However, these optimization methods were not explicitly designed with the consideration of noise. In this work we adapt recent developments from the “noise-aware numerical optimization” literature to these commonly used derivative-free model-based methods. We introduce the key defining characteristics of these novel noise-aware derivative-free model-based methods that separate them from standard model-based methods. In conclusion, we study an implementation of such noise-aware derivative-free model-based methods and compare its performance on demonstrative VQA simulations to classical solvers packaged in scikit-quant.

classical optimizers↗
DOE OSTI2015

Calculating the dissociation chemistry and equation of state properties of materials [Slides]

Many experimental techniques are accurate enough to reveal glaring weaknesses in the material models used by physics codes to design them. This is requiring ever more stringent equation of state (EOS) development. Formerly, EOS models were built using limited gas gun shock data and a few general physics assumptions. With the ever increasing computer power available, we began using density functional theory (DFT) to approximate other EOS regimes such as the principal isentrope, critical point, and sometimes melt. With Sequoia, and only because of Sequoia’s capacity, we are now calculating a limited range, general EOS table and then deriving the above EOS properties based on that table, often on a shorter time frame and more thoroughly than we used to compute just the EOS sections listed above. The first project was to calculate a limited range EOS for CO 2 and specifically track the dissociated species present at each density and temperature. We would not see all of the possible species due to our small sample size and limited time, however, we should see the dominant species and general trends. This work was done to support a new, chemistry aware EOS model that is still under development at LANL. The second project was done for two reasons. The first is LANL and SNL are developing a new amorphous SiO 2 EOS for use in hydrocodes. There is extensive principal Hugoniot and isentrope data, but very little lower density data. There is also no real estimate of the critical point so we found the approximate value of that as well. The second reason for lower density SiO 2 is to test a new method for calculating the Hugoniot of porous materials. Because aerogel (low density SiO 2 ) is used extensively in many shock experiments, there was a large data set to compare with. As can be seen in the figure, the new method appears to work well and is tracking the porous Hugoniot within the experimental error bars (not shown). Finally, SNL is developing a new EOS for LiF because we were seeing discrepancies with the SESAME table. DFT has some issues calculating EOS values for LiF, so we will make some corrections, however, our first attempt appears to have very good results which confirm several experimentally seen properties, as seen on the previous slide.

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

Path Integral Monte Carlo Simulations of Warm Dense Matter and Plasmas

New path integral Monte Carlo simulation (PIMC) techniques will be developed and applied to derive the equation of state (EOS) for the regime of warm dense matter and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 10,000 K, this method is not applicable at much higher temperature where electronic excitations become important because the number of partially occupied electronic orbitals reaches intractably large numbers and, more importantly, the use of zero-temperature exchange-correlation functionals introduces an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it has commonly been assumed such methods can only be applied to elements without core electrons like hydrogen and helium, we recently showed how to extend PIMC to heavier elements by performing the first PIMC simulations of carbon and water plasmas [Driver, Militzer, Phys. Rev. Lett. 108 (2012) 115502]. Here we propose to continue this important development to extend the reach of PIMC simulations to yet heavier elements and also lower temperatures. The goal is to provide a robust first-principles simulation method that can accurately and efficiently study materials with excited electrons at solid-state densities in order to access parts of the phase diagram such the regime of warm dense matter and plasmas where so far only more approximate, semi-analytical methods could be applied.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Layer Time Control for Large Scale Additive Manufacturing Using High Performance Computing

This work proposes to optimize an additive manufacturing AM process to reduce energy and printing cost. The polymer AM process is inherently dependent on the time-temperature history of each layer to maintain geometric tolerances and mechanical integrity. Our preliminary study shows that regression-based layer time control model using thermal images could result in up to 30% build time reduction for simple geometries. This proposed work would use high-performance computing (HPC) to couple the data-driven model with thermal simulation for better predicting layer temperature profiles, improving throughput of large-scale additive manufacturing, and reducing its energy cost. We have developed a method to optimize a layer deposition time (a.k.a. layer time) for large-scale AM via physics-based simulations. A long layer time leads to an over-cooled surface on which a new layer is deposited, and therefore, it may result in a weak bonding or debonding between layers, cracking, or warping. A short layer time leads to a high temperature of the structure due to insufficient cooling, and therefore, the structure may not be stiff enough and may collapse during manufacturing. Therefore, it is important to estimate the optimal layer time in additive manufacturing for a high-quality product. The temperature of a top layer right before deposition is recommended to be slightly higher than the glass temperature of the material. A temperature cooling was approximated to an exponential function of time, and the optimized layer time was obtained based on a target temperature while maintaining a minimal printing time. The material used is carbon fiber-reinforced polycarbonate (CF/PC), and the large-scale deposition system used is LSAM TM from Thermwood Corporation. Three different layer time cases were used for experiments, and a series of thermal images were obtained via an infra-red (IR) camera during the entire AM processes. AM process simulations were performed using a finite element method and the temperature profiles from the simulation were in good agreements with those from experiments. The layer time optimization was performed based on the temperature profiles from the simulations. A layer temperature with the optimal layer time was confirmed as the target temperature through simulation. In addition to the development of a layer time optimization method, we have developed a numerical framework for AM simulation with element activations in sync with toolpath, based on an open source finite element framework, DEAL.II. A major portion of this work was presented at SAMPE 2022 Conference and Exhibition on May 2022, and published in Proceedings of SAMPE 2022.

42 ENGINEERING↗