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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Single-cone finite difference scheme for the (2+1)D Dirac von Neumann equation

An explicit finite difference scheme is presented for the von Neumann equation for (2+1)D Dirac fermions. It is founded upon a staggered space–time grid which ensures a single-cone energy dispersion and performs the time-derivative in one sweep using a three-step leap-frog procedure. It enables a space–time-resolved numerical treatment of the mixed-state dynamics of Dirac fermions within the effective single-particle density matrix formalism. Energy-momentum dispersion, stability and convergence properties are derived. Elementary numerical tests to demonstrate stability properties use parameters which pertain to topological insulator surface states. A method for the simulation of charge injection from an electric contact is presented and tested numerically. Potential extensions of the scheme to a Dirac–Lindblad equation, real-space–time Green's function formulations, and higher-order finite-difference schemes are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A quantitative phase-field model for gas bubble evolution in UO2

Due to the large formation energy of vacancies and noble gas atoms in the form of interstitials or substitutional atoms in nuclear fuel (UO2), the thermodynamic equilibrium concentrations of these species are very low in the nuclear fuel matrix even at very high temperatures, which imposes difficulties upon the quantitative study of bubble evolution via the phase-field method. In this study, a quantitative phase-field model is proposed to deal with this problem. The system’s free energy density is derived according to the principles of thermodynamics, with consideration of the elastic effect and with the use of real material parameters from experiments. The model is useful for the study of the kinetics of gas bubble growth with very dilute concentrations of vacancy and gas atoms in the matrix. This model is applied to study single bubble growth and multiple bubble growth under various concentrations of vacancy and gas atoms and at various temperatures. The elastic effect and the effects of the generation rate of vacancies and gas atoms on bubble growth are analyzed.

low defect concentration, nuclear fuel, gas bubble↗
DOE OSTI2016

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N{sub 2} and [Cu{sub 2}O{sub 2}(en){sub 2}]{sup 2+} demonstrate some key properties of the method and indicate its capabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Machine Learning–Based Condition Monitoring of a Circulating Water System of a Canadian Nuclear Plant

With the need to maintain long-term reliable energy using nuclear power plants, there is an underlying demand to ensure that the maintenance of plant components and systems is also done in an efficient and cost-effective manner. One way to achieve this is by moving from time-based maintenance to condition-based maintenance. The research presented in this paper focuses on applying statistical and machine-learning-based methods to capture anomalies within data for fault detection to further develop into condition monitoring. This paper focuses on system data for a circulating water system (CWS) of a pressurized heavy-water reactor for detecting anomalies. The different methodologies used for detecting and capturing anomalies in the CWS data are matrix profile, density-based spatial clustering of applications with noise (DBSCAN), and support vector machines (SVMs). Matrix profile and DBSCAN are used to distinguish between normal data and anomalous data. This paper presents a hybrid method using DBSCAN and SVM when a portion of the data is used for DBSCAN to generate clusters. This portion of data is then used to train the SVM along with the clusters generated by DBSCAN as output. SVM is then tested on unseen data as a predictive tool, which can work in real time to categorize data points as either normal or anomalous. This paper presents results that show the high accuracies of DBSCAN and SVM in capturing anomalies within the data for a CWS for fault detection. Thus, the maintenance plan would be focused on component condition rather than a time-based schedule by switching to an automated system to identify and predict faults within a CWS.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2004

CMC Property Variability and Life Prediction Methods for Turbine Engine Component Application

The ever increasing need for lower density and higher temperature-capable materials for aircraft engines has led to the development of Ceramic Matrix Composites (CMCs). Today's aircraft engines operate with >3000"F gas temperatures at the entrance to the turbine section, but unless heavily cooled, metallic components cannot operate above approx.2000 F. CMCs attempt to push component capability to nearly 2700 F with much less cooling, which can help improve engine efficiency and performance in terms of better fuel efficiency, higher thrust, and reduced emissions. The NASA Glenn Research Center has been researching the benefits of the SiC/SiC CMC for engine applications. A CMC is made up of a matrix material, fibers, and an interphase, which is a protective coating over the fibers. There are several methods or architectures in which the orientation of the fibers can be manipulated to achieve a particular material property objective as well as a particular component geometric shape and size. The required shape manipulation can be a limiting factor in the design and performance of the component if there is a lack of bending capability of the fiber as making the fiber more flexible typically sacrifices strength and other fiber properties. Various analysis codes are available (pcGINA, CEMCAN) that can predict the effective Young's Moduli, thermal conductivities, coefficients of thermal expansion (CTE), and various other properties of a CMC. There are also various analysis codes (NASAlife) that can be used to predict the life of CMCs under expected engine service conditions. The objective of this summer study is to utilize and optimize these codes for examining the tradeoffs between CMC properties and the complex fiber architectures that will be needed for several different component designs. For example, for the pcGINA code, there are six variations of architecture available. Depending on which architecture is analyzed, the user is able to specify the fiber tow size, tow spacing, weave parameter, and angle of orientation of fibers. By holding the volume fraction of the fibers constant, variations in tow spacing can be explored for different architectures. The CMC material properties are usually calculated assuming the component is manufactured perfectly. However, this is typically not the case so that a quantification of the material property variability is needed to account for processing and/or manufacturing imperfections. The overall inputs and outputs are presented using a regression software to rapidly investigate the tradeoffs associated with fiber architecture, material properties, and ultimately cost. This information is then propagated through lifing models and Larson-Miller data to assess timehemperature-dependent CMC strength. In addition, a first order cost estimation will be quantified from a current qualitative perspective. This cost estimation includes the manufacturing challenges, such as tooling, as well as the component cost for a particular application. Ultimately, a cost to performance ratio should be established that compares the effectiveness of CMCs to their current rival, nickel superalloys.

Cheplak, Matthew L.↗
DOE OSTI2019

Scanning Kelvin Probe Force Microscopy and Density Functional Theory Studies on the Surface Potential of the Intermetallics in AA7075-T6 Alloys

The surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallic particles in AA7075-T6 alloys were investigated by scanning Kelvin probe force microscopy (SKPFM) technique. The experimental surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallic particles relative to Al matrix were ranging from − 368 to − 265 mV and 480–500 mV, respectively. A theoretical method for assessing relative nobility of intermetallics in Al alloys was discussed through first principle calculation. The work functions and surface energies of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe surfaces were calculated by using density functional theory (DFT) method. The results showed that work functions and surface energies of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallics were influenced by the orientations of crystal face and terminal types. At the oxygen coverage of 1/4 ML and 1 ML, the theoretical surface potential differences between Mg{sub 2}Si intermetallics and Al matrix were increased by 10–560 mV and 0–620 mV, while those between Al{sub 7}Cu{sub 2}Fe intermetallics and Al matrix were increased by 62–360 mV and 102–331 mV. For the adsorption of oxygen atom, theoretical surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallics relative to Al matrix had a close agreement with the experimental surface potentials. It was verified that DFT method was a valuable theoretical approach to assess the relative nobility of different phases in alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advanced thermal/environmental barrier coatings of high-entropy rare earth disilicates tuned by strong anharmonicity of Eu 2 Si 2 O 7

Advancing thermal/environmental barrier coating (TEBC) materials with integrated thermal-mechanical functions is paramount for safeguarding SiC-based ceramic matrix composites (CMCs) in high-efficiency gas turbines. Herein, we employ a synergistic approach, combining density functional theory (DFT) methods and combinatorial chemistry techniques, to design high-performance and low-cost RE 2 Si 2 O 7 (RE = rare earth elements) TEBC materials tailored for enhanced compatibility with SiC-based CMCs. Expanding on phase stability of alloying pure RE 2 Si 2 O 7 , the investigation extends to the mechanical and thermal properties of solid solution systems, including Er 1/2 Y 3/4 Yb 3/4 Si 2 O 7 , Gd 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 , and Eu 1/4 Er 1/4 Y 3/4 Yb 3/4 Si 2 O 7 . The solid solution systems exhibit a major reduction in lattice thermal conductivity relative to their pure counterparts, achieving ultralow values of 0.25 to 0.39 W m −1 K −1 at 1500 K. Furthermore, the coefficients of thermal expansion (CTE) of these solid solutions are precisely tuned within the desired range for SiC (4.4 to 5.5 × 10 −6 K −1 ), while maintaining good mechanical properties. Here, in particular, the addition of Eu 2 Si 2 O 7 demonstrates to be an important variable to the tuning of CTE and lattice thermal conductivity by leveraging its strong anharmonicity, presenting a pioneering avenue for fine-tuning material properties. In summary, this research not only identifies promising TEBC materials with superior thermal properties, but also introduces a valuable computational material design methodology for the rapid discovery of complex materials for harsh environments.

36 MATERIALS SCIENCE↗
DOE OSTI2015

How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics

It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a remarkable equation of motion which shows that in order to reach equilibrium properly, rates of electron transitions depend on the density matrix. Even though the bath drives the electrons towards a Boltzmann distribution, hole blocking factors in our equation of motion cause the electronic populations to relax to a Fermi-Dirac distribution. These factors are an old concept, but we show how they can be derived with a combination of time-dependent perturbation theory and the extended normal ordering of Mukherjee and Kutzelnigg for a general electronic state. The resulting non-equilibrium kinetic equations generalize the usual Redfield theory to many-electron systems, while ensuring that the orbital occupations remain between zero and one. In numerical applications of our equations, we show that relaxation rates of molecules are not constant because of the blocking effect. Other applications to model atomic chains are also presented which highlight the importance of treating both dephasing and relaxation. Finally, we show how the bath localizes the electron density matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Analysis of dynamics, stability, and flow fields' structure of an accelerated hydrodynamic discontinuity with interfacial mass flux by a general matrix method

We develop a general matrix method to analyze from a far field the dynamics of an accelerated interface between incompressible ideal fluids of different densities with interfacial mass flux and with negligible density variations and stratification. We rigorously solve the linearized boundary value problem for the dynamics conserving mass, momentum, and energy in the bulk and at the interface. We find a new hydrodynamic instability that develops only when the acceleration magnitude exceeds a threshold. This critical threshold value depends on the magnitudes of the steady velocities of the fluids, the ratio of their densities, and the wavelength of the initial perturbation. The flow has potential velocity fields in the fluid bulk and is shear-free at the interface. The interface stability is set by the interplay of inertia and gravity. For weak acceleration, inertial effects dominate, and the flow fields experience stable oscillations. For strong acceleration, gravity effects dominate, and the dynamics is unstable. For strong accelerations, this new hydrodynamic instability grows faster than accelerated Landau-Darrieus and Rayleigh-Taylor instabilities. For given values of the fluids' densities and their steady bulk velocities, and for a given magnitude of acceleration, we find the critical and maximum values of the initial perturbation wavelength at which this new instability can be stabilized and at which its growth is the fastest. The quantitative, qualitative, and formal properties of the accelerated conservative dynamics depart from those of accelerated Landau-Darrieus and Rayleigh-Taylor dynamics. New diagnostic benchmarks are identified for experiments and simulations of unstable interfaces.

Flow dynamics↗
DOE OSTI2025

All-optical control of charge-trapping defects in rare-earth doped oxides

Abstract Charge-trapping defects in crystalline solids play important roles in applications ranging from microelectronics, optical storage, sensing and quantum technologies. On one hand, depleting trapped charges in the host matrix reduces charge noise and enhances coherence of solid-state quantum emitters. On the other hand, stable charge traps can enable high-density optical storage systems. Here we report all-optical control of charge-trapping defects via optical charge trapping (OCT) spectroscopy of a rare-earth ion doped oxide (Y 2 O 3 ). Charge trapping is realized by low intensity optical excitation in the 200–375 nm range. Charge detrapping or depletion is carried out by optically stimulated luminescence (OSL) under 532 nm stimulation. Using a Pr-doped Y 2 O 3 polycrystalline ceramic host matrix, we observe charging pathways via the inter-band optical absorption of Y 2 O 3 and via the 4f-5d transitions of Pr 3+ . We demonstrate effective control of the density of trapped charges within the Y 2 O 3 matrix at ambient environment. These results point to a viable method for controlling the local charge environment in rare-earth doped crystals via all-optical means, and pave the way for further development of efficient optical storage technologies with ultrahigh storage capacity, as well as for the localized control of quantum coherence in rare-earth doped solids.

França, Leonardo V. S. [Pritzker School of Molecul↗
DOE OSTI2023

Accelerating the density-functional tight-binding method using graphical processing units

Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra library. Herein two major computational bottlenecks of DFTB ground-state calculations were addressed in our implementation: the Hamiltonian matrix diagonalization and the density matrix construction. The code was implemented and benchmarked on two different computer systems: (1) the SUMMIT IBM Power9 supercomputer at the Oak Ridge National Laboratory Leadership Computing Facility with 1–6 NVIDIA Volta V100 GPUs per computer node and (2) an in-house Intel Xeon computer with 1–2 NVIDIA Tesla P100 GPUs. The performance and parallel scalability were measured for three molecular models of 1-, 2-, and 3-dimensional chemical systems, represented by carbon nanotubes, covalent organic frameworks, and water clusters.

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

Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

Wavefunction stability analysis is commonly applied to converged self-consistent field (SCF) solutions to verify whether the electronic energy is a local minimum with respect to second-order variations in the orbitals. By iterative diagonalisation, the procedure calculates the lowest eigenvalue of the stability matrix or electronic Hessian. However, analytical expressions for the electronic Hessian are unavailable for most advanced post-Hartree-Fock (HF) wave function methods and even some Kohn-Sham (KS) density functionals. To address such cases, here we formulate the Hessian-vector product within the iterative diagonalisation procedure as a finite difference of the electronic gradient with respect to orbital perturbations in the direction of the vector. As a model application, following the lowest eigenvalue of the orbital-optimised second-order Møller-Plesset perturbation theory (OOMP2) Hessian during H 2 dissociation reveals the surprising stability of the spin-restricted solution at all separations, with a second independent unrestricted solution. We show that a single stable solution can be recovered by using the regularised OOMP2 method (δ-OOMP2), which contains a level shift. Internal and external stability analyses are also performed for SCF solutions of a recently developed range-separated hybrid density functional, ωB97X-V, for which the analytical Hessian is not yet available due to the complexity of its long-range non-local VV10 correlation functional.

Brueckner orbitals↗
NASA NTRS2006

Nonlinear Spring Finite Elements for Predicting Mode I-Dominated Delamination Growth in Laminated Structure with Through-Thickness reinforcement

One particular concern of polymer matrix composite laminates is the relatively low resistance to delamination cracking, in particular when the dominant type of failure is mode I opening. One method proposed for alleviating this problem involves the insertion pultruded carbon pins through the laminate thickness. The pins, known as z-pins, are inserted into the prepreg laminate using an ultrasonic hammer prior to the curing process, resulting in a field of pins embedded normal to the laminate plane as illustrated in Figure. 1. Pin diameters range between 0.28-mm to 0.5-mm and standard areal densities range from 0.5% to 4%. The z-pins are provided by the manufacturer, Aztex(Registered TradeMark) , in a low-density foam preform, which acts to stabilize orientation of the pins during the insertion process [1-3]. Typical pin materials include boron and carbon fibers embedded in a polymer matrix. A number of methods have been developed for predicting delamination growth in laminates reinforced with z-pins. During a study on the effect of z-pin reinforcement on mode I delamination resistance, finite element analyses of z-pin reinforced double cantilever beam (DCB) specimens were performed by Cartie and Partridge [4]. The z-pin bridging stresses were modeled by applying equivalent forces at the pin locations. Single z-pin pull-out tests were performed to characterize the traction law of the pins under mode I loading conditions. Analytical solutions for delamination growth in z-pin reinforced DCB specimens were independently derived by Robinson and Das [5] and Ratcliffe and O'Brien [6]. In the former case, pin bridging stresses were modeled using a distributed load and in the latter example the bridging stresses were discretely modeled by way of grounded springs. Additionally, Robinson and Das developed a data reduction strategy for calculating mode I fracture toughness, G(sub Ic), from a z-pin reinforced DCB specimen test [5]. In both cases a traction law similar to that adopted by Cartie and Partridge was used to represent z-pin failure under mode I loading conditions. In the current work spring elements available in most commercial finite element codes were used to model z-pins. The traction law used in previous analyses [4-6] was employed to represent z-pin damage. This method is intended for and is limited to simulating z-pins in composite laminate structure containing mode I-dominated delamination cracking. The current technique differs from previous analyses in that spring finite elements (available in commercial codes) are employed for simulating zpins, reducing the complexity of the analysis construction process. Furthermore, the analysis method can be applied to general structure that experiences mode I-dominated delamination cracking, in contrast to existing analytical solutions that are only applicable to coupon DCB specimens.

Ratcliffe, James G.↗
DOE OSTI2022

Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements

The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from which we obtain the N-body distribution of atomic displacements, ρN. We calculate the information-theoretic entropy from the expectation value of lnρN. At a first level of approximation, treating individual atomic displacements independently, our method may be applied using Debye–Waller B-factors, allowing diffraction experiments to obtain an upper bound on the thermodynamic entropy. At the next level of approximation we correct the overestimation through inclusion of displacement covariances. We apply this approach to elemental body-centered cubic sodium and face-centered cubic aluminum, showing good agreement with experimental values above the Debye temperatures of the metals. Below the Debye temperatures, we extract an effective vibrational density of states from eigenvalues of the covariance matrix, and then evaluate the entropy quantum mechanically, again yielding good agreement with experiment down to low temperatures. Our method readily generalizes to complex solids, as we demonstrate for a high entropy alloy. Further, our method applies in cases where the quasiharmonic approximation fails, as we demonstrate by calculating the HCP/BCC transition in Ti.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

An updated Lagrangian discontinuous Galerkin hydrodynamic method for gas dynamics

Here, we present a new Lagrangian discontinuous Galerkin (DG) hydrodynamic method for gas dynamics. The new method evolves conserved unknowns in the current configuration, which obviates the Jacobi matrix that maps the element in a reference coordinate system or the initial coordinate system to the current configuration. The density, momentum, and total energy (ρ, ρu, E ) are approximated with conservative higher-order Taylor expansions over the element and are limited toward a piecewise constant field near discontinuities using a limiter. Two new limiting methods are presented for enforcing the bounds on the primitive variables of density, velocity, and specific internal energy (ρ, u, e). The nodal velocity, and the corresponding forces, are calculated by solving an approximate Riemann problem at the element nodes. An explicit second-order method is used to temporally advance the solution. This new Lagrangian DG hydrodynamic method conserves mass, momentum, and total energy. 1D Cartesian coordinates test problem results are presented to demonstrate the accuracy and convergence order of the new DG method with the new limiters.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

The influence of defects on magnetic properties of fcc-Pu

The influence of vacancies and interstitial atoms on magnetism in Pu is considered in the framework of the density functional theory. The crystal structure relaxation arising due to various types of defects is calculated using the molecular dynamics method with a modified embedded atom model. The local density approximation with explicit inclusion of Coulomb and spin-orbit interactions is applied in matrix invariant form to describe correlation effects in Pu with these types of defects. The calculations show that both vacancies and interstitials give rise to local moments in the f-shell of Pu in good agreement with experimental data for aged Pu. Magnetism appears due to the destruction of a delicate balance between spin-orbit and exchange interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Fidelity and entanglement entropy for infinite-order phase transitions

Here, we study the fidelity and the entanglement entropy for the ground states of quantum systems that have infinite-order quantum phase transitions. In particular, we consider the quantum O(2) model with a spin-S truncation, where there is an infinite-order Gaussian (IOG) transition for S = 1 and there are Berezinskii-Kosterlitz-Thouless (BKT) transitions for S ≥ 2. We show that the height of the peak in the fidelity susceptibility (χ F ) converges to a finite thermodynamic value as a power law of 1 / L for the IOG transition and as 1 / ln (L) for BKT transitions. The peak position of χ F resides inside the gapped phase for both the IOG transition and BKT transitions. On the other hand, the derivative of the block entanglement entropy with respect to the coupling constant $S^{'}_{vN}$ has a peak height that diverges as ln 2 (L) for S = 1 and ln 3 (L) for S ≥ 2 and can be used to locate both kinds of transitions accurately. We include higher-order corrections for finite-size scalings and obtain the value of the central charge consistent with c = 1 predicted by conformal field theory. The crossing point of χ F between different system sizes is at the IOG point for S = 1 but is inside the gapped phase for S ≥ 2, while those of $S^{'}_{vN}$ are at the phase-transition points for all S truncations. Our work elaborates on how to use the finite-size scaling of χ F or $S^{'}_{vN}$ to detect infinite-order quantum phase transitions and discusses the efficiency and accuracy of the two methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1976

The use of the Winograd matrix multiplication algorithm in digital multispectral processing

The Winograd procedure for matrix multiplication provides a method whereby general matrix products may be computed more efficiently than the normal method. The algorithm and the time savings that can be effected are described. A FORTRAN program is provided which performs a general matrix multiply according to this algorithm. A variation of this procedure that may be used to calculate Gaussian probability density functions is also described. It is shown how a time savings can be effected in this calculation. The extension of this method to other similar calculations should yield similar savings.

Vanrooy, D. L.↗