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Experimental study of scattering in atom- surface collisions with atom energies of the order of eV
Supersonic molecular beams applied to study of interactions of neutral-particle beams with solid surfaces
Lessons Learned and Potential Paths Forward in Virtual Reality Developments for the International Atomic Energy Agency
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International Atomic Energy Agency (IAEA) Training in Radioactive Waste Disposal Technologies in URFs Repository Performance Confirmation.
Abstract not provided.
International Atomic Energy Agency (IAEA) Training in Radioactive Waste Disposal Technologies in URFs Repository Construction and Operation.
Abstract not provided.
"An Introduction to the International Atomic Energy Agency (IAEA) Guidelines for Nuclear Knowledge Management".
Abstract not provided.
Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA
Recent regularization of the SCAN meta-GGA functional (rSCAN) has simplified the numerical complexities of the SCAN functional, alleviating SCAN's stringent demand on the numerical integration grids to some extent. The regularization of rSCAN, however, results in the breaking of some constraints such as the uniform electron gas limit, the slowly varying density limit, and coordinate scaling of the iso-orbital indicator. Here, we assess the effects of regularization on the electronic, structural, vibrational, and magnetic properties of molecules by comparing the SCAN and rSCAN predictions. The properties studied include atomic energies, atomization energies, ionization potentials, electron affinities, barrier heights, infrared intensities, dissociation and reaction energies, spin moments of molecular magnets, and isomer ordering of water clusters. Our results show that rSCAN requires less dense numerical grids and gives very similar results to those of SCAN for all properties examined with the exception of atomization energies, which are worsened in rSCAN. We also examine the performance of self-interaction-corrected (SIC) rSCAN with respect to SIC-SCAN using the Perdew–Zunger (PZ) SIC method. The PZSIC method uses orbital densities to compute one-electron self-interaction errors and places an even more stringent demand on numerical grids. Our results show that SIC-rSCAN gives marginally better performance than SIC-SCAN for almost all properties studied in this work with numerical grids that are on average half or less as dense as that needed for SIC-SCAN.
Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach
In this work, we present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems. Our approach is implemented in the massively parallelized NWChem quantum chemistry software package and has been benchmarked on the prediction of total energies, atomization energies, and ionization potentials of small molecules and relatively large aromatic systems. Within our study, we also derive an alternate expression for the FLO-SIC energy gradient expressed in terms of gradients of the Fermi-orbital eigenvalues and revisit how the FLO-SIC methodology can be seen as a constrained unitary transformation of the canonical Kohn–Sham orbitals. Finally, we conclude with calculations of energies as a function of FONs using various SIC-scaling methods to test the limits of the FLO-SIC formalism on a variety of multielectron systems. We find that these relatively simple scaling methods do improve the prediction of total energies of atomic systems as well as enhance the accuracy of energies as a function of FONs for other multielectron chemical species.
Design of exchange-correlation functionals through the correlation factor approach
The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is constructed in such a manner that the exchange-correlation energy correctly reduces to exact exchange in the high density and rapidly varying limits. Four different correlation factor models are presented which satisfy varying sets of physical constraints. Three models are free from empirical adjustments to experimental data, while one correlation factor model draws on one empirical parameter. The correlation factor models are derived in detail and the resulting exchange-correlation holes are analyzed. Furthermore, the exchange-correlation energies obtained from the correlation factor models are employed to calculate total energies, atomization energies, and barrier heights. It is shown that accurate, non-empirical functionals can be constructed building on exact exchange. Avenues for further improvements are outlined as well.
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlled and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.
Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra
Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate.
Accurate In Bond Energies
InXn atomization energies are computed for n = 1-3 and X = H, Cl, and CH3. The geometries and frequencies are determined using density functional theory. The atomization energies are computed at the coupled cluster level of theory. The complete basis set limit is obtained by extrapolation. The scalar relativistic effect is computed using the Douglas-Kroll approach. While the heats of formation for InH, InCl and InCl3 are in good agreement with experiment, the current results show that the experimental value for In(CH3)3 must be wrong.
Exploring and Embracing Heterogeneity in Atomically Thin Energy Materials
Atomically thin semiconductors offer extraordinary opportunities for the manipulation of charge carriers, many-body optical excitations, quantum light emitters, and non-charge based quantum numbers. Confinement and reduced dielectric screening in these two-dimensional (2D) materials give rise to large characteristic energies so that many-body and quantum effects are important even at room temperature. Optical excitations in extended homogeneous areas have been investigated intensely, albeit mostly focusing on a limited set of materials, particularly transition metal dichalcogenides. Much less understood are light-matter interactions for other classes of 2D semiconductors, as well as effects that arise in heterogeneous materials, either near naturally occurring defects, impurities, edges and grain boundaries, or as a result of intentional interface formation in heterostructures. Addressing such systems experimentally involves significant challenges: Understanding the atomistic growth mechanisms of 2D semiconductors, so that novel systems with designed properties, specific ‘imperfections’, or controlled interfaces can be realized; and probing of local excitations at scales that match the relevant (micrometer to nanometer) length scales in heterogeneous materials. In this research project, we addressed these challenges by harnessing quantitative in-situ microscopy to study the growth of 2D and layered semiconductors and heterostructures, combined with local spectroscopic measurements of quasiparticles excited at the nanometer scale. An integral part of the research has been the development of novel experimental approaches, both for in-situ microscopy of synthesis and for nanometer-scale spectroscopy. In particular, advanced techniques were developed for cathodoluminescence in scanning transmission electron microscopy (STEM-CL) where a nanometer-focused electron beam is used to locally excite electron-hole pairs, excitons, as well as propagating hybrid light-matter modes such as exciton-polaritons. Experiments were guided and analyzed via computations of structure, chemistry, and excitation spectra. The particular materials focus has been on group IV chalcogenides, a family of less explored 2D/layered semiconductors whose diversity in crystal structure and properties promises access to novel materials architectures and the discovery of phenomena that can support emerging technology needs.
Mass energy-absorption coefficients and average atomic energy-absorption cross-sections for amino acids in the energy range 0.122-1.330 MeV
Mass attenuation coefficients of amino acids such as n-acetyl-l-tryptophan, n-acetyl-l-tyrosine and d-tryptophan were measured in the energy range 0.122-1.330 MeV. NaI (Tl) scintillation detection system was used to detect gamma rays with a resolution of 8.2% at 0.662 MeV. The measured attenuation coefficient values were then used to determine the mass energy-absorption coefficients (σ{sub a,en}) and average atomic energy-absorption cross sections (μ{sub en}/ρ) of the amino acids. Theoretical values were calculated based on XCOM data. Theoretical and experimental values are found to be in good agreement.
International Government Collaboration in ISD (In Situ Decommissioning/In Situ Disposal) - 19261
In situ decommissioning (ISD) is considered by IAEA as the permanent entombment of a legacy facility in 'a structurally long lived material' (e.g. concrete) and is considered a solution only under 'exceptional circumstances' (e.g. following a severe accident). However, this definition of ISD as 'only' entombment is not universally accepted; the approach has been implemented as a decommissioning approach by the US Dept of Energy in the past decade at the Savannah River Site (P and R reactors)2,3, the Hanford site (U Canyon) and at the Idaho site (CP601, CP640 and CP633). The application of ISD outside of the United States has been much less common for large facilities although its use for underground substructures (e.g. discarded pipelines) is commonplace. Proponents of ISD consider it beneficial since it eliminates the need to remove, package and transport contaminated equipment from a nuclear legacy site to a disposal facility and it maximizes the use of an existing nuclear site footprint by consolidating equipment in one place. ISD is considered to offer major safety benefits to both workers and the public, as well as major cost and schedule benefits to Government. Opponents of the approach cite the fact that, following ISD, the decommissioned facility has effectively become a long-term waste disposal site and that regulations pertaining to long term waste disposal have been circumvented. Given the increasing pressure on environmental cleanup budgets and schedules around the world, countries such as the United Kingdom, Canada and Japan are considering ISD in its various forms as a potential path forward for decommissioning certain facilities in lieu of the more traditional approaches of either deferred decommissioning or immediate decontamination/demolition. To address this emerging area of decommissioning, a Governmental Technical Information Exchange meeting was held in December 2017 at the DOE Savannah River Site in Aiken, SC, to bring together responsible parties from the US Dept of Energy (DOE), Atomic Energy of Canada Ltd (AECL), the UK Nuclear Decommissioning Authority (NDA) and the Japanese Atomic Energy Agency (JAEA) and those countries' respective regulatory agencies to share information about respective 'best practices' and challenges with ISD. Representatives from organizations such as IAEA and US Nuclear Regulatory Commission (US NRC) also participated to discuss their organizations' perspectives and position on ISD. Following the meeting, a series of Working Groups were established which have continued the dialogue in three key areas 5; - ISD-Defined: Identify and share case-specific ISD solutions which allows for the full spectrum of needs and which demonstrate that 'entombment' is not the only definition of 'ISD'. - Regulatory - Share and discuss regulatory concerns and challenges with ISD; - Benchmarking - Share information to support informed and transparent decision-making in ISD. This paper discusses the plans for ISD in some of the countries involved in the December meeting and provides an update on the topics being discussed, and progress being made, by the Working Groups that were formed at the meeting. (authors)