Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Greens function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Solute-dislocation interaction in Mg from first-principles: and twinning dislocations with flexible boundary conditions

We relax the cores of $\langle c+a \rangle$ edge and screw dislocations, and $(10\overline{1}2)$ and $(10\overline{1}1)$ twinning dislocations in Mg using first-principles calculations with flexible boundary conditions (FBC). FBC couple highly distorted cores to a harmonic lattice through lattice Green functions (LGF), allowing dislocations to relax as isolated defects. Unlike previous FBC calculations using bulk LGFs, we use LGFs specifically for dislocated geometries. The optimized geometries provide sites for computing solute-dislocation interactions via direct substitution, as well as local strain and slip for input to computationally efficient geometric solute interaction models. The interactions are inputs for solid-solution strengthening models. We compute interactions between Al, Ca, Mn, Sn, and Zn and the dislocations, and predict corresponding changes in stress for dislocation motion. We compare the strengthening of each of these non-basal deformation modes to basal strengthening and examine implications for ductility in Mg alloys. Funding from DOE-USAMP Cooperative Agreement Number DE-EE0007756.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Variational Monte Carlo Calculations of A ≤ 4 Nuclei with an Artificial Neural-Network Correlator Ansatz

Here, the complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where nonperturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to approximate quantum many-body states in condensed matter and chemistry problems. In this work we introduce a neural-network quantum state ansatz to model the ground-state wave function of light nuclei, and approximately solve the nuclear many-body Schrodinger equation. Using efficient stochastic sampling and optimization schemes, our approach extends pioneering applications of ANNs in the field, which present exponentially scaling algorithmic complexity. We compute the binding energies and point-nucleon densities of A ≤ 4 nuclei as emerging from a leading-order pionless effective field theory Hamiltonian. We successfully benchmark the ANN wave function against more conventional parametrizations based on two- and three-body Jastrow functions, and virtually exact Green's function Monte Carlo results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Tuning negative differential resistance in single-atomic layer boron-silicon sheets

Using density functional theory and nonequilibrium Green's function formalism for quantum transport calculation, we have quantified the ballistic transport properties along different directions in two-dimensional boron-silicon (B-Si) compounds, as well as the current response to bias voltage. The conductance of the most B-Si devices is higher than the conductance of one-atom-thick boron and silicene. Furthermore, the negative differential resistance phenomenon can be found at certain B-Si stoichiometric composition, and it occurs at various bias voltages. Also, the peak-to-valley ratio is sensitive to the B-Si composition and dependent of the direction considered for B-Si monolayers. The present findings could be helpful for applications of the single-atomic layer B-Si sheets in the field of semiconductor devices or low-dimensional electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A Model Study of Substrate Effect on the Neutron-Scattering Spectra of Ferromagnetic Ordered Graphene

Graphene as a possible new magnetic material has stimulated research interest for application in spintronic devices. Pristine graphene does not show magnetism due to equivalence of the two sub-lattices of carbon atoms. It is predicted that impurity effects, substrate-induced gap, and defects, are expected to produce in-equivalence in two carbon sub-lattices leading to magnetism. The spins on the same sub-lattices are found to exhibit ferromagnetic order and spins of different sub-lattices are found to exhibit anti-ferromagnetic order. We consider here impurity and substrate effects as the cause of generation of magnetism in graphene. We report here a microscopic tight-binding study of frequency-dependent neutron scattering spectra for ferromagnetic ordering in the graphene systems. The tight-binding Hamiltonian consists of electron hoppings upto third nearest neighbors and substrate and impurity effects in the presence of Coulomb interaction of electrons separately at two in-equivalent A and B sub-lattices of graphene. We calculate the two-particle electron Green’s functions by using Zubarev’s Green’s function technique. The frequency-dependent scattering intensity of the system is computed numerically. The spectra displays a sharp peak at the neutron momentum transfer energy at low energies and another higher-energy peak appearing at substrate-induced gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperature dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Magnetic Susceptibility and Neutron Scattering of Graphene in Antiferromagnetic State: a Tight-Binding Approach

We address here a tight-binding model study of the frequency-dependent antiferromagnetic spin susceptibility for the graphene systems. The Hamiltonian consists of electron hopping up to the third-nearest-neighbors, substrate and impurity effects in presence of electron-electron interactions at A and B sub-lattices. To calculate susceptibility, we evaluate the two-particle electron Green’s function by using Zubarev’s Green’s function technique. The frequency-dependent antiferromagnetic susceptibility of the system is computed numerically by taking 1000 X 1000 grid points of the electron momentum. The susceptibility displays a sharp peak at the neutron momentum transfer energy at low energies and another higher-energy peak associated with the substrate-induced gap. The evolution of these two peaks are investigated by varying neutron wave vector, Coulomb correlation energy, substrate-induced gap, electron hopping integrals and A- and B-site electron-doping concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

A closed form solution to HZE propagation

An analytic solution for high energy heavy ion transport assuming straightahead and velocity conserving interactions with constant nuclear cross reactions is given in terms of a Green's function. The series solution for the Green's function is rapidly convergent for most practical applications. The Green's function technique can be applied with equal success to laboratory beams as well as to galactic cosmic rays allowing laboratory validation of the resultant space shielding code.

Wilson, John W.↗
NASA NTRS1990

A closed-form solution to HZE propagation

An analytic solution for high energy heavy ion transport assuming straightahead and velocity conserving interactions with constant nuclear cross reactions is given in terms of a Green's function. The series solution for the Green's function is rapidly convergent for most practical applications. The green's function technique can be applied with equal success to laboratory beams as well as to galactic cosmic rays allowing laboratory validation of the resultant space shielding code.

Wilson, John W.↗
DOE OSTI2015

First-order exchange and self-energy corrections to static density correlation function of a spin-polarized two-dimensional quantum electron fluid

Static density-density correlation function has been calculated for a spin-polarized two-dimensional quantum electron fluid by including the first-order exchange and self-energy corrections to the random-phase approximation (RPA). This is achieved by determining these corrections to the RPA linear density-density response function, obtained by solving the equation of motion for the single-particle Green’s function. Resulting infinite hierarchy of equations (involving higher-order Green’s functions) is truncated by factorizing the two-particle Green’s function as a product of the single-particle Green’s function and one-particle distribution function. Numerical results of correlation function are compared directly against the quantum Monte Carlo simulation data due to Tanatar and Ceperley for different coupling parameter (r{sub s}) values. We find almost exact agreement for r{sub s}=1, with a noticeable improvement over the RPA. Its quality, however, deteriorates with increasing r{sub s}, but correction to RPA is quite significant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nonparametric, data-based kernel interpolation for particle-tracking simulations and kernel density estimation

Traditional interpolation techniques for particle tracking include binning and convolutional formulas that use pre-determined (i.e., closed-form, parameteric) kernels. In many instances, the particles are introduced as point sources in time and space, so the cloud of particles (either in space or time) is a discrete representation of the Green’s function of an underlying PDE. As such, each particle is a sample from the Green’s function; therefore, each particle should be distributed according to the Green’s function. In short, the kernel of a convolutional interpolation of the particle sample “cloud” should be a replica of the cloud itself. This idea gives rise to an iterative method by which the form of the kernel may be discerned in the process of interpolating the Green’s function. When the Green’s function is a density, this method is broadly applicable to interpolating a kernel density estimate based on random data drawn from a single distribution. We formulate and construct the algorithm and demonstrate its ability to perform kernel density estimation of skewed and/or heavy-tailed data including breakthrough curves.

42 ENGINEERING↗
NASA NTRS2005

Verification and Validation: High Charge and Energy (HZE) Transport Codes and Future Development

In the present paper, we give the formalism for further developing a fully three-dimensional HZETRN code using marching procedures but also development of a new Green's function code is discussed. The final Green's function code is capable of not only validation in the space environment but also in ground based laboratories with directed beams of ions of specific energy and characterized with detailed diagnostic particle spectrometer devices. Special emphasis is given to verification of the computational procedures and validation of the resultant computational model using laboratory and spaceflight measurements. Due to historical requirements, two parallel development paths for computational model implementation using marching procedures and Green s function techniques are followed. A new version of the HZETRN code capable of simulating HZE ions with either laboratory or space boundary conditions is under development. Validation of computational models at this time is particularly important for President Bush s Initiative to develop infrastructure for human exploration with first target demonstration of the Crew Exploration Vehicle (CEV) in low Earth orbit in 2008.

Wilson, John W.↗
DOE OSTI2018

Tight-Binding Model Study of Anti-ferromagnetic Order in AA-Stacked Bi-layer Graphene

We address here the anti-ferromagnetic order present in AA-stacked bi-layer graphene in a transversely applied electric field. The system is described by kinetic energy with nearest-neighbor electron hopping with same hopping integral t{sub 1} for both the layers. Besides this, Coulomb interaction exists at A and B sub-lattices with same Coulomb correlation energy. The electron Green’s functions are calculated by Zubarev’s Green’s technique. The temperature-dependent anti-ferromagnetic magnetization is calculated from the Green’s function and is computed numerically and self-consistently. The strong on-site Coulomb interaction stabilizes the anti-ferromagnetic order in graphene. We assume that the electron spin at A site in the first layer is directed in the opposite direction to that of A site electron in the second layer. Similar spin order is observed for electrons in B site atom in reversed order. It is observed that anti-ferromagnetic (AFM) magnetization in the first layer nearly remains constant up to certain temperature and then increases with temperature, while the AFM magnetization in the second layer remains nearly constant and then rapidly decreases with temperature. The net AFM magnetization in bi-layer graphene remains constant and then rapidly increases with temperature. The evolution of the AFM magnetization is studied by varying transverse electric field, Coulomb energy, and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantifying the effect of 3D models on moment tensor results using synthetic data

Moment tensors provide vital information on seismic source properties for seismic events. Moment tensors require seismic wavespeed models to compute Green’s functions, which measure the impulse response between a given source and receiver. Traditionally, researchers have used one-dimensional velocity models to calculate Green’s functions since 1D Green’s functions are computationally cheap to compute. Local 1D velocity models can also accurately model waveforms at short distances (< 500 km). However, 1D velocity models do not account for lateral heterogeneity, which can cause significant misfit in tectonically complex regions such as the Middle East (Covellone and Savage, 2012). Green’s functions calculated using 3D seismic wavespeed models have been shown to perform better in tectonically complex regions (Covellone and Savage, 2012; Kintner and Modrak, 2022), so we are interested in quantifying the effect of considering 3D structure on moment tensor inversion results. The Middle East is an ideal study area for a synthetic moment tensor test for two reasons. Firstly, the Middle East is a tectonically complex region that has been heavily studied. Secondly, the Middle East has significant seismic activity throughout the region, but imperfect station coverage due to limited open data through large swaths of the domain. The tectonic complexity and uneven station coverage will test real-world performance even in a synthetic experiment.

58 GEOSCIENCES↗
DOE OSTI2023

Lepton–Nucleus Interactions within Microscopic Approaches

This review paper emphasizes the significance of microscopic calculations with quantified theoretical error estimates in studying lepton–nucleus interactions and their implications for electron scattering and accelerator neutrino oscillation measurements. We investigate two approaches: Green’s Function Monte Carlo and the extended factorization scheme, utilizing realistic nuclear target spectral functions. In our study, we include relativistic effects in Green’s Function Monte Carlo and validate the inclusive electron scattering cross section on carbon using available data. We compare the flux-folded cross sections for neutrino-carbon scattering with T2K and MINER$v$ A experiments, noting the substantial impact of relativistic effects in reducing the theoretical curve strength when compared to MINER$v$ A data. Additionally, we demonstrate that quantum Monte Carlo-based spectral functions accurately reproduce the quasi-elastic region in electron scattering data and T2K flux-folded cross sections. By comparing results from Green’s Function Monte Carlo and the spectral function approach, which share a similar initial target state description, we quantify errors associated with approximations in the factorization scheme and the relativistic treatment of kinematics in Green’s Function Monte Carlo.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1995

Efficient modeling of interconnects and capacitive discontinuities in high-speed digital circuits

Modeling of interconnects and associated discontinuities with the recent advances high-speed digital circuits has gained a considerable interest over the last decade although the theoretical bases for analyzing these structures were well-established as early as the 1960s. Ongoing research at the present time is focused on devising methods which can be applied to more general geometries than the ones considered in earlier days and, at the same time, improving the computational efficiency and accuracy of these methods. In this thesis, numerically efficient methods to compute the transmission line parameters of a multiconductor system and the equivalent capacitances of various strip discontinuities are presented based on the quasi-static approximation. The presented techniques are applicable to conductors embedded in an arbitrary number of dielectric layers with two possible locations of ground planes at the top and bottom of the dielectric layers. The cross-sections of conductors can be arbitrary as long as they can be described with polygons. An integral equation approach in conjunction with the collocation method is used in the presented methods. A closed-form Green's function is derived based on weighted real images thus avoiding nested infinite summations in the exact Green's function; therefore, this closed-form Green's function is numerically more efficient than the exact Green's function. All elements associated with the moment matrix are computed using the closed-form formulas. Various numerical examples are considered to verify the presented methods, and a comparison of the computed results with other published results showed good agreement.

Oh, K. S.↗
DOE OSTI2018

Effect of Gap Parameter on Electronic Heat Capacity and Magnetic Susceptibility of Graphene in the Presence of Holstein Phonons

Thermodynamic properties of gapped graphene-like structures by considering the effects of interaction between electrons and Holstein phonons have been studied. Particularly, we study the heat capacity and paramagnetic susceptibility of structures as a function of temperature within the Green’s function method with the help of Holstein model. The paramagnetic susceptibility and heat capacity can be derived by using density of states based on the Kubo formula. We have found the energy dependence of density of states for various values of gap in the presence of Holstein phonons. Finally, the temperature behaviors of specific heat and spin susceptibility of gapped graphene structure due to electron-phonon coupling have been investigated. Our results show the electron-phonon interaction leads to the appearance of a double van Hov singularity for each value of gap parameter. Also, electron-phonon coupling affects the value of heat capacity and magnetic susceptibility at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Theoretical model study of dynamic ferromagnetic susceptibility in mono-layer graphene

We report here a microscopic theoretical study of dynamic ferromagnetic spin susceptibility of electrons for graphene systems, which deal with a tight-binding model Hamiltonian consisting of the hopping of electrons up to third-nearest-neighbors, impurity and substrate effects besides Coulomb interaction of electrons at A-and B- sub- lattices. The spin susceptibility involves four two-particle Green’s functions, which are calculated by Zubarev’s Green’s function technique. The up and down electron occupancies at A and B sub-lattices are computed numerically and self-consistently. The temperature dependent susceptibility shows a pronounced peak at Curie temperature for critical Coulomb interaction U{sub c} = 2.2t{sub 1}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Nonperturbative methods in HZE propagation

An analytical solution to the perturbative multiple collision series of a fragmenting HZE ion beam has limited usefulness since the first collision term has several hundred contributions, the second collision term has tens of thousands of contributions, and each successive collision term progresses to unwieldy computational proportions. Our previous work has revealed the multiple collision terms in the straight-ahead approximation to be simple products of a spatially dependent factor times a linear energy-dependent factor of limited domain and unit normalization. The properties of these forms allow the development of the nonperturbative summation of the series to all orders assuming energy-independent nuclear cross sections as matrix products of a scaled Green's function described herein. This nonperturbative Green's function with multiple scattering correction factors compares well with experiments using 670 MeV/u neon-20 ion beams in thick water targets.

Non-NASA Center↗