Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “ATOMIC MODELS”

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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

OPACITIES AND SPECTRA OF THE r-PROCESS EJECTA FROM NEUTRON STAR MERGERS

Material ejected during (or immediately following) the merger of two neutron stars may assemble into heavy elements through the r-process. The subsequent radioactive decay of the nuclei can power transient electromagnetic emission similar to, but significantly dimmer than, an ordinary supernova. Identifying such events is an important goal of future optical surveys, offering new perspectives on the origin of r-process nuclei and the astrophysical sources of gravitational waves. Predictions of the transient light curves and spectra, however, have suffered from the uncertain optical properties of heavy ions. Here we argue that the opacity of an expanding r-process material is dominated by bound-bound transitions from those ions with the most complex valence electron structure, namely the lanthanides. For a few representative ions, we run atomic structure models to calculate the radiative transition rates for tens of millions of lines. The resulting r-process opacities are orders of magnitude larger than that of ordinary (e.g., iron-rich) supernova ejecta. Radiative transport calculations using these new opacities suggest that the light curves should be longer, dimmer, and redder than previously thought. The spectra appear to be pseudo-blackbody, with broad absorption features, and peak in the infrared ({approx}1 {mu}m). We discuss uncertainties in the opacities and attempt to quantify their impact on the spectral predictions. The results have important implications for observational strategies to find and study the radioactively powered electromagnetic counterparts to neutron star mergers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Is it possible to deduce the ground state OH density from relative optical emission intensities of the OH(A 2 Σ + -X 2 Π i ) transition in atmospheric pressure non-equilibrium plasmas?—An analysis of self-absorption

The measurement of absolute densities of reactive species and radicals such as OH is of growing interest for many plasma applications. Here, we extend the use of a self-absorption model for atomic emission spectroscopy to molecular emission spectroscopy. The proposed analysis of self-absorbed molecular emission spectra is a simple and inexpensive method to determine OH(X) densities and rotational temperatures compared to laser induced fluorescence. We compare the recorded absolute OH density in a non-equilibrium diffuse atmospheric-pressure RF glow discharge by this method with broadband UV absorption considering a number of rotational lines with J' ≤ 6.5, the detection limit of the line integrated OH(X) density with this method is of the order of 2 × 10 19 m –2 . The accuracy of the density is sensitive to the rotational temperature of the OH(A) state and the non-equilibrium rotational population distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method

A self-adaptive accelerated molecular dynamics method is developed to model infrequent atomic- scale events, especially those events that occur on a rugged free-energy surface. Key in the new development is the use of the total displacement of the system at a given temperature to construct a boost-potential, which is slowly increased to accelerate the dynamics. The temperature is slowly increased to accelerate the dynamics. By allowing the system to evolve from one steady-state con guration to another by overcoming the transition state, this self-evolving approach makes it possible to explore the coupled motion of species that migrate on vastly different time scales. The migrations of single vacancy (V) and small He-V clusters, and the growth of nano-sized He-V clusters in Fe for times in the order of seconds are studied by this new method. An interstitial- assisted mechanism is rst explored for the migration of a helium-rich He-V cluster, while a new two-component Ostwald ripening mechanism is suggested for He-V cluster growth.

Gao, N.↗
DOE OSTI2019

All-optical spin switching under different spin configurations

All-optical spin switching represents a new frontier in femtomagnetism. However, its underlying principles are quite different from traditional thermal activated spin switching. In this work, we employ a atomic spin model and present a systematic investigation from a single spin to a large system of over a million spins. We find that for a single spin in absence of external laser excitation, the conservation of total angular momentum requires that the spin change exactly matches the orbital momentum change, but a laser pulse significantly alters this relation, where the spin change does not necessarily follow the orbital change. This is reflected in the strong dependence of switching on laser polarization. To have an efficient spin switching, the electron initial momentum direction must closely follow the spin’s orientation, so the orbital angular momentum is transverse to the spin and consequently the spin-orbit torque lies in the same direction as the spin. These findings are manifested in a much larger system. We find that the spin response depends on underlying spin structures. Linearly polarized laser pulses creates a dip in a uniform inplane magnetized thin film, but has little effects on Neel and Bloch walls. Both right- and left- circularly polarized light (σ+ and σ-) have stronger but different effects in both uniform spin domains and Neel walls. While σ+ light creates a basin of spins pointing down, σ- light creates a mound of spins pointing up. At the vicinity of the structure spins are reversed, similar to the experimental observation. σ+ light has a dramatic effect, disrupting spins in Bloch walls. By contrast, σ+ light has a small effect on Bloch walls because of its helicity. These findings are expected to have important implications in the future.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Approaching periodic systems in ensemble density functional theory via finite one-dimensional models

Ensemble density functional theory (EDFT) is a generalization of ground-state DFT, which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model systems, atoms, and molecules, but it is not yet clear how EDFT could be used to calculate band gaps for periodic systems. We extend the application of EDFT toward periodic systems by estimating the thermodynamic limit with increasingly large finite one-dimensional 'particle in a box' systems, which approach the uniform electron gas (UEG). Using ensemble-generalized Hartree and local spin density approximation exchange-correlation functionals, we find that corrections go to zero in the infinite limit, as expected for a metallic system. However, there is a correction to the effective mass, with results comparable to other calculations on 1D, 2D, and 3D UEGs, which indicates promise for non-trivial results from EDFT on periodic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Rapid prototyping of arbitrary 2D and 3D wireframe DNA origami

Wireframe DNA origami assemblies can now be programmed automatically from the top-down using simple wireframe target geometries, or meshes, in 2D and 3D, using either rigid, six-helix bundle (6HB) or more compliant, two-helix bundle (DX) edges. While these assemblies have numerous applications in nanoscale materials fabrication due to their nanoscale spatial addressability and high degree of customization, no easy-to-use graphical user interface software yet exists to deploy these algorithmic approaches within a single, standalone interface. Further, top-down sequence design of 3D DX-based objects previously enabled by DAEDALUS was limited to discrete edge lengths and uniform vertex angles, limiting the scope of objects that can be designed. Here, we introduce the open-source software package ATHENA with a graphical user interface that automatically renders single-stranded DNA scaffold routing and staple strand sequences for any target wireframe DNA origami using DX or 6HB edges, including irregular, asymmetric DX-based polyhedra with variable edge lengths and vertices demonstrated experimentally, which significantly expands the set of possible 3D DNA-based assemblies that can be designed. ATHENA also enables external editing of sequences using caDNAno, demonstrated using asymmetric nanoscale positioning of gold nanoparticles, as well as providing atomic-level models for molecular dynamics, coarse-grained dynamics with oxDNA, and other computational chemistry simulation approaches.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Effects of screening and pressure ionization on the electron broadening of spectral lines in dense plasmas

Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wave functions of both bound and free electrons. In order to study how dense plasma effects influence the electron broadening of spectral lines, this paper incorporates electron wave functions from an average-atom (AA) model to calculate the linewidth of the B III 2⁢𝑝−2⁢𝑠 transition at 𝑇 = 10 eV for mass densities ranging from 𝜌 = 10 −4 to 0.4⁢ g⁡/cc. The calculation method uses the impact approximation, allowing the linewidth to be written in terms of electron-collision cross sections and an interference term. Compared to an otherwise identical calculation that uses Coulomb free wave functions, the AA method is found to modify both the cross sections and the resulting linewidth at sufficiently high density by introducing screening and pressure-ionized bound states. Screening lowers the cross sections at low energies and near electron excitation thresholds, while pressure-ionized bound states introduce resonances into the continuum. Thus, as the density increases, the relative linewidth between the AA and Coulomb calculations follows a general decrease because of screening, with sharp increases at various intervals due to pressure ionization. Finally, the AA results are also compared with a common approach to introduce screening through the interaction potential and reduced models that use the Bethe formula for the inelastic electron-collision cross sections.

electronic excitation & ionization↗
DOE OSTI2018

Reconstruction of the complex angle-dependent photoionization transition dipole from a laser-dressed streaking experiment

We study the retrieval of the angular dependence of the photoionization transition dipole phase of an attosecond XUV pulse in order to reconstruct the whole photoelectron wave packet after the photoemission process. Using a one-electron model Ar atom, we show that the full electron wave packet can be reconstructed from IR-free photoelectron angular distributions and the streaking electron spectra in an IR-dressed XUV photoionization, with photoelectrons along the common polarization direction of the two pulses. The method relies on the validity of the strong-field approximation so it is valid only for higher energy photoelectrons. Here, we also point out that a single photoionization group time delay is not enough to represent a photoemission process; instead, a complete characterization of the electron wave packet requires the retrieval of the spectral phase over the whole bandwidth of the wave packet.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Quantum many-body simulations of the two-dimensional Fermi-Hubbard model in ultracold optical lattices

Understanding quantum many-body states of correlated electrons is one main theme in modern condensed-matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, was recently realized in ultracold optical lattices, it is highly desirable to have controlled numerical methodology to provide precise finite-temperature results upon doping to directly compare with experiments. Here, we demonstrate the exponential tensor renormalization group (XTRG) algorithm [Chen et al., Phys. Rev. X 8, 031082 (2018)], complemented by independent determinant quantum Monte Carlo, offers a powerful combination of tools for this purpose. XTRG provides full and accurate access to the density matrix and thus various spin and charge correlations, down to an unprecedented low temperature of a few percent of the tunneling energy. Finally, we observe excellent agreement with ultracold fermion measurements at both half filling and finite doping, including the sign-reversal behavior in spin correlations due to formation of magnetic polarons, and the attractive hole-doublon and repulsive hole-hole pairs that are responsible for the peculiar bunching and antibunching behaviors of the antimoments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Mean-field model for the Curie-Weiss temperature dependence of coherence length in metallic liquids

The coherence length of the medium-range order (MRO) in metallic liquids is known to display a Curie-Weiss temperature dependence; its inverse is linearly related to temperature, and when extrapolated from temperatures above the glass transition, the coherence length diverges at a negative temperature with a critical exponent of unity. We propose a mean-field pseudospin model that explains this behavior. Specifically, we model the atoms and their local environment as Ising spins with antiferromagnetic exchange interactions. We further superimpose an exchange interaction between dynamical heterogeneities, or clusters of atoms undergoing cooperative motion. The coherence length in the metallic liquid is thus the correlation length between dynamical heterogeneities. Overall, our results reaffirm the idea that the MRO coherence length is a measure of point-to-set correlations, and that local frustrations in the interatomic interactions are prominent in metallic liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Picosecond time-resolved measurements of dense plasma line shifts

Picosecond time-resolved x-ray spectroscopy is used to measure the spectral line shift of the 1s2p–1s 2 transition in He-like Al ions as a function of the instantaneous plasma conditions. The plasma temperature and density are inferred from the Al He α complex using a nonlocal-thermodynamic-equilibrium atomic physics model. The experimental spectra show a linearly increasing red shift for electron densities of 1 to 5 × 10 23 cm –3 . Furthermore, the measured line shifts are broadly consistent with a generalized analytic line-shift model based on calculations of a self-consistent field ion sphere model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Energy transfer dynamics in strongly inhomogeneous hot-dense-matter systems

Direct measurements of energy transfer across steep density and temperature gradients in a hot-dense-matter system are presented. Hot dense plasma conditions were generated by high-intensity laser irradiation of a thin-foil target containing a buried metal layer. Energy transfer to the layer was measured using picosecond time-resolved x-ray emission spectroscopy. Here, the data show two x-ray flashes in time. Fully explicit, coupled particle-in-cell and collisional-radiative atomic kinetics model predictions reproduce these observations, connecting the two x-ray flashes with staged radial energy transfer within the target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Measurements of an Ablator-Gas Atomic Mix in Indirectly Driven Implosions at the National Ignition Facility

We present the first results from an experimental campaign to measure the atomic ablator-gas mix in the deceleration phase of gas-filled capsule implosions on the National Ignition Facility. Plastic capsules containing CD layers were filled with tritium gas; as the reactants are initially separated, DT fusion yield provides a direct measure of the atomic mix of ablator into the hot spot gas. Capsules were imploded with x rays generated in hohlraums with peak radiation temperatures of ~294 eV. While the TT fusion reaction probes conditions in the central part (core) of the implosion hot spot, the DT reaction probes a mixed region on the outer part of the hot spot near the ablator–hot-spot interface. Experimental data were used to develop and validate the atomic-mix model used in two-dimensional simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Monochromatic 2D K α Emission Images Revealing Short-Pulse Laser Isochoric Heating Mechanism

The rapid heating of a thin titanium foil by a high intensity, subpicosecond laser is studied by using a 2D narrow-band x-ray imaging and x-ray spectroscopy. Here, a novel monochromatic imaging diagnostic tuned to 4.51 keV Ti Kα was used to successfully visualize a significantly ionized area ( < Z > >17±1) of the solid density plasma to be within a ~35 μm diameter spot in the transverse direction and 2 μm in depth. The measurements and a 2D collisional particle-in-cell simulation reveal that, in the fast isochoric heating of solid foil by an intense laser light, such a high ionization state in solid titanium is achieved by thermal diffusion from the hot preplasma in a few picoseconds after the pulse ends. The shift of Kα and formation of a missing Kα cannot be explained with the present atomic physics model. The measured Kα image is reproduced only when a phenomenological model for the Kα shift with a threshold ionization of < Z > =17 is included. This work reveals how the ionization state and electron temperature of the isochorically heated nonequilibrium plasma are independently increased.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Optical Properties of the Infinite-Layer La 1-x Sr x NiO 2 and Hidden Hund's Physics

We investigate the optical properties of the normal state of the infinite-layer La 1-x Sr x NiO 2 using density functional theory plus dynamical mean-field theory. We find a correlated metal which exhibits substantial transfer of spectral weight to high energies relative to the density functional theory. The correlations are not due to Mott physics, which would suppress the charge fluctuations and the integrated optical spectral weight as we approach a putative insulating state. Instead, we find the unusual situation, that the integrated optical spectral weight decreases with doping and increases with increasing temperature. We contrast this with the coherent component of the optical conductivity, which decreases with increasing temperature as a result of a coherence-incoherence crossover. Our studies reveal that the effective crystal field splitting is dynamical and increases strongly at low frequency. This leads to a picture of a Hund's metallic state, where dynamical orbital fluctuations are visible at intermediate energies, while at low energies a Fermi surface with primarily d x 2 -y 2 character emerges. The infinite-layer nickelates are thus in an intermediate position between the iron based high temperature superconductors where multiorbital Hund's physics dominates and a one-band system such as the cuprates. To capture this physics we propose a low-energy two-band model with atom centered e g states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Vacancy-Induced Tunable Kondo Effect in Twisted Bilayer Graphene

In single sheets of graphene, vacancy-induced states have been shown to host an effective spin-1/2 hole that can be Kondo screened at low temperatures. Here, we show how these vacancy-induced impurity states survive in twisted bilayer graphene (TBG), which thus provides a tunable system to probe the critical destruction of the Kondo effect in pseudogap hosts. Ab initio calculations and atomic-scale modeling are used to determine the nature of the vacancy states in the vicinity of the magic angle in TBG, demonstrating that the vacancy can be treated as a quantum impurity. Utilizing this insight, we construct an Anderson impurity model with a TBG host that we solve using the numerical renormalization group combined with the kernel polynomial method. We determine the phase diagram of the model and show how there is a strict dichotomy between vacancies in the AA/BB versus AB/BA tunneling regions. In AB/BA vacancies, the Kondo temperature at the magic angle develops a broad distribution with a tail to vanishing temperatures due to multifractal wave functions at the magic angle. Finally, we argue that scanning tunneling microscopy in the vicinity of the vacancy can act as a probe of both the critical single-particle states and the underlying many-body ground state in magic-angle TBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Free energy of grain boundary phases: Atomistic calculations for Σ 5 ( 310 ) [ 001 ] grain boundary in Cu

Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for an embedded-atom-method model of the Σ5 (310) [001] symmetric tilt boundary in elemental Cu is computed using the nonequilibrium Frenkel-Ladd thermodynamic integration method through molecular dynamics simulations. It is shown that the free-energy curves predict a temperature-induced first-order interfacial phase transition in the GB structure in agreement with computational studies of the same model system. Moreover, the role of vibrational entropy in the stabilization of the high-temperature GB phase is clarified. The calculated results are able to determine the GB phase stability at homologous temperatures less than 0.5, a temperature range particularly important given the limitation of the methods available hitherto in modeling GB phase transitions at low temperatures. Lastly, the calculation of GB free energies complements currently available 0 K GB structure search methods, making feasible the characterization of GB phase diagrams.

36 MATERIALS SCIENCE↗