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DOE OSTI2016

A variational treatment of material configurations with application to interface motion and microstructural evolution

We present a unified variational treatment of evolving configurations in crystalline solids with microstructure. The crux of our treatment lies in the introduction of a vector configurational field. This field lies in the material, or configurational, manifold, in contrast with the traditional displacement field, which we regard as lying in the spatial manifold. We identify two distinct cases which describe (a) problems in which the configurational field's evolution is localized to a mathematically sharp interface, and (b) those in which the configurational field's evolution can extend throughout the volume. The first case is suitable for describing incoherent phase interfaces in polycrystalline solids, and the latter is useful for describing smooth changes in crystal structure and naturally incorporates coherent (diffuse) phase interfaces. These descriptions also lead to parameterizations of the free energies for the two cases, from which variational treatments can be developed and equilibrium conditions obtained. For sharp interfaces that are out-of-equilibrium, the second law of thermodynamics furnishes restrictions on the kinetic law for the interface velocity. The class of problems in which the material undergoes configurational changes between distinct, stable crystal structures are characterized by free energy density functions that are non-convex with respect to configurational strain. For physically meaningful solutions and mathematical well-posedness, it becomes necessary to incorporate interfacial energy. This we have done by introducing a configurational strain gradient dependence in the free energy density function following ideas laid out by Toupin (Arch. Rat. Mech. Anal., 11, 1962, 385-414). The variational treatment leads to a system of partial differential equations governing the configuration that is coupled with the traditional equations of nonlinear elasticity. The coupled system of equations governs the configurational change in crystal structure, and elastic deformation driven by elastic, Eshelbian, and configurational stresses. As a result, numerical examples are presented to demonstrate interface motion as well as evolving microstructures of crystal structures.

36 MATERIALS SCIENCE↗

DOE OSTI2015

SU-F-303-15: Ion Chamber Dose Response in Magnetic Fields as a Function of Incident Photon Energy

Purpose: In considering the continued development of synergetic MRI-radiation therapy machines, we seek to quantify the variability of ion chamber response per unit dose in the presence of magnetic fields of varying strength as a function of incident photon beam quality and geometric configuration. Methods: To account for the effect of magnetic fields on the trajectory of charged particles a new algorithm was introduced into the EGSnrc Monte Carlo code. In the egs-chamber user code the dose to the cavity of an NE2571 ion chamber is calculated in two configurations, in 0 to 2 T magnetic fields, with an incoming parallel 10×10 cm{sup 2} photon beam with energies ranging between 0.5 MeV and 8 MeV. In the first, the photon beam is incident on the long-axis of the ion chamber (config-1), and in the second the beam is parallel to the long-axis and incident from the conical end of the chamber (config-2). For both, the magnetic field is perpendicular to the direction of the beam and the long axis of the chamber. Results: The ion chamber response per unit dose to water at the same point is determined as a function of magnetic field and is normalized to the 0T case for each of incoming photon energies. For both configurations, accurate modeling of the ion chamber yielded closer agreement with the experimental results obtained by Meijsing et. al (2009). Config-1 yields a gradual increase in response with increasing field strength to a maximum of 13.4% and 1.4% for 1 MeV and 8 MeV photon beams, respectively. Config-2 produced a decrease in response of up to 6% and 13% for 0.5 MeV and 8 MeV beams, respectively. Conclusion: These results provide further support for ion chamber calibration in MRI-radiotherapy coupled systems and demonstrates noticeable energy dependence for clinically relevant fields.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Ab initio calculation of the potential bubble nucleus Si 34

Background: The possibility that an unconventional depletion (referred to as a “bubble”) happens in the middle of the charge density distribution of certain nuclei due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. Based on a mean-field rationale, a correlation between the occurrence of such a semibubble and an anomalously weak splitting between low angular-momentum spin-orbit partners has been further conjectured. Energy density functional and valence-space shell model calculations have been performed to identify and characterize the best candidates, among which Si 34 appears as a particularly interesting case. While the experimental determination of the charge density distribution of the unstable Si 34 is currently out of reach, ($d, p$) experiments on this nucleus have been performed recently to test the correlation between the presence of a bubble and an anomalously weak 1/2 – –3/2 – splitting in the spectrum of Si 35 as compared to S 37 . Purpose: We study the potential bubble structure of Si 34 on the basis of the state-of-the-art ab initio self-consistent Green's function many-body method. Methods: We perform the first ab initio calculations of Si 34 and S 36 . In addition to binding energies, the first observables of interest are the charge density distribution and the charge root-mean-square radius for which experimental data exist in S 36 . The next observable of interest is the low-lying spectroscopy of Si 35 and S 37 obtained from ($d, p$) experiments along with the spectroscopy of Al 33 and P 35 obtained from knock-out experiments. The interpretation in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input internucleon interactions. The convergence of the results with respect to the truncation of the many-body expansion, i.e., with respect to the many-body correlations included in the calculation, is studied in detail. We eventually compare our predictions to state-of-the-art multireference energy density functional and shell model calculations. Results: The prediction regarding the (non)existence of the bubble structure in Si 34 varies significantly with the nuclear Hamiltonian used. Yet, demanding that the experimental charge density distribution and the root-mean-square radius of S 36 be well reproduced, along with Si 34 and S 36 binding energies, only leaves the NNLO sat Hamiltonian as a serious candidate to perform this prediction. In this context, a bubble structure, whose fingerprint should be visible in an electron scattering experiment of Si 34 , is predicted. Furthermore, a clear correlation is established between the occurrence of the bubble structure and the weakening of the 1/2 – –3/2 – splitting in the spectrum of Si 35 as compared to S 37 . Conclusions: The occurrence of a bubble structure in the charge distribution of Si 34 is convincingly established on the basis of state-of-the-art ab initio calculations. This prediction will have to be reexamined in the future when improved chiral nuclear Hamiltonians are constructed. On the experimental side, present results act as a strong motivation to measure the charge density distribution of Si 34 in future electron scattering experiments on unstable nuclei. In the meantime, it is of interest to perform one-neutron removal on Si 34 and S 36 in order to further test our theoretical spectral strength distributions over a wide energy range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

HPC-enabled computation of demand models at scale

The purpose of this project is to examine the energy impact of urban-scale traffic for the Los Angeles Basin by developing and implementing a scalable traffic assignment model. An energy optimization function will be posed and when integrated into the optimization code for travel assignment it can be mathematically proven to converge. The energy optimization function can then be compared to the typical travel time optimization that is traditionally used in traffic assignment models. The analysis will begin with static traffic assignment models with the routing for all origin and destinations computed in parallel on high performance computing facilities. Convergence of the numerical methods rely on the solution of convex programs (or extensions of these). This step will mostly consist of demonstrating the ability to parallelize the Frank Wolfe algorithm on various platforms.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

HPC4Mobilty w/ UCB

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Time-dependent density functional theory of charge, energy, and spin transport, and quantum continuum mechanics (Final Report)

The overarching goal of this project, which unfolded over a period of seventeen years, including two no-cost extensions in the last two years, was to extend and deepen our ability to use time-dependent density functional theory and related theoretical methods for the description of the transport of charge, spin, or energy in quantum electronic systems at the nanoscale. The output of our efforts is contained in 52 papers, listed below, which we have published since 2006. There have also been many presentations at international conferences, workshops, colloquia and seminars. This body of work has been carried out with the essential input of 8 postdoctoral students (who were supported by the grant) and several external senior collaborators and their postdocs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

Not Available

Wellendorff, Jess↗

NASA NTRS1976

Work function determination of promising electrode materials for thermionic energy converters

The work function determinations of candidate materials for low temperature (1400 K) thermionics through vacuum emission tests are discussed. Two systems, a vacuum emission test vehicle and a thermionic emission microscope are used for emission measurements. Some nickel and cobalt based super alloys were preliminarily examined. High temperature physical properties and corrosion behavior of some super alloy candidates are presented. The corrosion behavior of sodium is of particular interest since topping cycles might use sodium heat transfer loops. A Marchuk tube was designed for plasma discharge studies with the carbide and possibly some super alloy samples. A series of metal carbides and other alloys were fabricated and tested in a special high temperature mass spectrometer. This information coupled with work function determinations was evaluated in an attempt to learn how electron bonding occurs in transition alloys.

Jacobson, D.↗

DOE OSTI2013

Electron density and electron temperature measurement in a bi-Maxwellian electron distribution using a derivative method of Langmuir probes

In plasma diagnostics with a single Langmuir probe, the electron temperature T{sub e} is usually obtained from the slope of the logarithm of the electron current or from the electron energy probability functions of current (I)-voltage (V) curve. Recently, Chen [F. F. Chen, Phys. Plasmas 8, 3029 (2001)] suggested a derivative analysis method to obtain T{sub e} by the ratio between the probe current and the derivative of the probe current at a plasma potential where the ion current becomes zero. Based on this method, electron temperatures and electron densities were measured and compared with those from the electron energy distribution function (EEDF) measurement in Maxwellian and bi-Maxwellian electron distribution conditions. In a bi-Maxwellian electron distribution, we found the electron temperature T{sub e} obtained from the method is always lower than the effective temperatures T{sub eff} derived from EEDFs. The theoretical analysis for this is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Turbulence and Particle Acceleration in a Relativistic Plasma

Abstract In a collisionless plasma, the energy distribution function of plasma particles can be strongly affected by turbulence. In particular, it can develop a nonthermal power-law tail at high energies. We argue that turbulence with initially relativistically strong magnetic perturbations (magnetization parameter σ ≫ 1) quickly evolves into a state with ultrarelativistic plasma temperature but mildly relativistic turbulent fluctuations. We present a phenomenological and numerical study suggesting that in this case, the exponent α in the power-law particle-energy distribution function, f ( γ ) d γ ∝ γ − α d γ , depends on magnetic compressibility of turbulence. Our analytic prediction for the scaling exponent α is in good agreement with the numerical results.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1974

Propagation of cosmic rays in the galaxy

The characteristics of a model for analyzing the propagation of cosmic rays are discussed. The requirements for analyzing the relevant observational data on cosmic rays are defines as: (1) the chemical and isotopic composition of cosmic rays as a function of energy, (2) the flux and energy spectrum of the individual nucleonic components, (3) the flux and energy spectrum of the electronic component, (4) the cosmic ray prehistory, and (5) the degree of isotropy in their arrival directions as a function of energy. It is stated that the model which has been able to bring to pass the greatest measure of success is the galactic confinement model.

Daniel, R. R.↗

DOE OSTI2021

Importance of charge self-consistency in first-principles description of strongly correlated systems

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. The success of such embedding theories, often referred to as second-principles, is commonly measured by the quality of self-energy Σ which is either a function of energy or momentum or both. However, Σ should, in principle, also modify the electronic eigenfunctions and thus change the real space charge distribution. While such practices are not prevalent, some works that use embedding techniques do take into account these effects. In such cases, choice of partitioning, of the parameters defining the correlated Hamiltonian, of double-counting corrections, and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such effects. Further, for a large variety of correlated systems, strong correlations are largely confined to the charge sector. Then an adequate nonlocal low-order theory is important, and the high-order local correlations embedding contributes become redundant. Here we study the impact of charge self-consistency within two example cases, TiSe 2 and CrBr 3 , and show how real space charge re-distribution due to correlation effects taken into account within a first-principles Green’s function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases

A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the Γ point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

Not Available

36 MATERIALS SCIENCE↗

DOE OSTI2013

Drifting potential humps in ionization zones: The “propeller blades” of high power impulse magnetron sputtering

Ion energy distribution functions measured for high power impulse magnetron sputtering show features, such as a broad peak at several 10 eV with an extended tail, as well as asymmetry with respect to E×B, where E and B are the local electric and magnetic field vectors, respectively. Here it is proposed that those features are due to the formation of a potential hump of several 10 V in each of the traveling ionization zones. Potential hump formation is associated with a negative-positive-negative space charge that naturally forms in ionization zones driven by energetic drifting electrons.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Ionization of N{sub 2} in radio-frequent electric field

Rate coefficients for the electron impact ionization of the N{sub 2} molecule are calculated in non-equilibrium conditions in the presence of time-dependent electric field. A Monte Carlo simulation has been developed in order to determine non-equilibrium electron energy distribution functions within one period of the radio-frequent (RF) electric field. By using these distribution functions, rate coefficients for ionization of the N{sub 2} molecule have been obtained time resolved within one period in the frequency range from 13.56 up to 500 MHz, at effective reduced electric field values up to 700 Td. This work presents an insight into the temporal characteristics of ionizing process and provides the ionization rate coefficients that can be of great use for correct implementation in modeling RF plasma discharges. A behavior of rate coefficients under the influence of magnitude and frequency of the fields was studied separately revealing some interesting features in time dependence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Superelastic collisions under low temperature plasma and afterglow conditions: A golden rule to estimate their quantitative effects

A simple equation describing the formation of plateaux induced by superelastic collisions in the electron energy distribution function (EEDF) of low temperature and afterglow plasmas is derived. The EEDFs predicted from this equation are in good agreement with those obtained from the numerical solution of the full Boltzmann equation in the presence of excited states.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Radiation transport in kinetic simulations and the influence of photoemission on electron current in self-sustaining discharges

A kinetic description for electronic excitation of helium for principal quantum number n $\leqslant $ 4 has been included into a particle-in-cell (PIC) simulation utilizing direct simulation Monte Carlo (DSMC) for electron-neutral interactions. The excited electronic levels radiate state-dependent photons with wavelengths from the extreme ultraviolet (EUV) to visible regimes. Photon wavelengths are chosen according to a Voigt distribution accounting for the natural, pressure, and Doppler broadened linewidths. This method allows for reconstruction of the emission spectrum for a non-thermalized electron energy distribution function (EEDF) and investigation of high energy photon effects on surfaces, specifically photoemission. A parallel plate discharge with a fixed field (i.e. space charge neglected) is used to investigate the effects of including photoemission for a Townsend discharge. When operating at a voltage near the self-sustaining discharge threshold, it is observed that the electron current into the anode is higher when including photoemission from the cathode than without even when accounting for self-absorption from ground state atoms. As a result, the photocurrent has been observed to account for as much as 20% of the total current from the cathode under steady-state conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗