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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Hybrid functional band gap calculation of SnO{sub 6} containing perovskites and their derived structures

We have studied the properties of SnO{sub 6} octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO{sub 6} containing perovskites. We also have expended the hybrid density functional calculation to the ASnO{sub 3}/A'SnO{sub 3} system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO{sub 6} containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO{sub 3} for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO{sub 6} octahedrons are plotted as polyhedron. (b) Band gap of ASnO{sub 3} as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO{sub 3}/A'SnO{sub 3} superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO{sub 3}, [001] ordered superlattices, and [111] ordered superlattices of ASnO{sub 3}/A'SnO{sub 3} as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO{sub 3} and ASnO{sub 3}/A'SnO{sub 3}. • The band gap of ASnO{sub 3} using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Strong electron correlation in UO{sub 2}{sup −}: A photoelectron spectroscopy and relativistic quantum chemistry study

The electronic structures of actinide systems are extremely complicated and pose considerable challenges both experimentally and theoretically because of significant electron correlation and relativistic effects. Here we report an investigation of the electronic structure and chemical bonding of uranium dioxides, UO{sub 2}{sup −} and UO{sub 2}, using photoelectron spectroscopy and relativistic quantum chemistry. The electron affinity of UO{sub 2} is measured to be 1.159(20) eV. Intense detachment bands are observed from the UO{sub 2}{sup −} low-lying (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} orbitals and the more deeply bound O2p-based molecular orbitals which are separated by a large energy gap from the U-based orbitals. Surprisingly, numerous weak photodetachment transitions are observed in the gap region due to extensive two-electron transitions, suggesting strong electron correlations among the (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}{sup −} and the (7sσ{sub g}){sup 1}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}. These observations are interpreted using multi-reference ab initio calculations with inclusion of spin-orbit coupling. The strong electron correlations and spin-orbit couplings generate orders-of-magnitude more detachment transitions from UO{sub 2}{sup −} than expected on the basis of the Koopmans’ theorem. The current experimental data on UO{sub 2}{sup −} provide a long-sought opportunity to arbitrating various relativistic quantum chemistry methods aimed at handling systems with strong electron correlations.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1996

Determination of Highly Accurate Heats of Formation

Two approaches for directly computing a molecular heat of formation based on sophisticated ab initio electronic structure theory axe discussed and example calculations are presented for several molecules of interest in atmospheric chemistry including HNO and CICN. The accuracy of these approaches for a small subset of the molecules is demonstrated by comparison to very accurate experimental data. A third approach for evaluating accurate heats of formation consists of combining experimental and theoretical data. The potential for this method to provide reliable thermochemical data on many molecules using accurate experimental beats of formation for only a small number of species is demonstrated by giving accurate (Delta)H(sup 0, sub f) quantities for a host of fluorine, chlorine, and bromine oxide and nitrogen oxide compounds. Potential pitfalls in all three approaches are discussed.

Lee, Timothy J.↗
DOE OSTI2017

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail – enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2. Part one of this article is focussed on calibrating our ab initio exciton Hamiltonian using two key parameters: a shift δ, which corrects for the error in TDDFT vertical excitation energies; and an effective dielectric constant ε, which describes the average screening of the transition-dipole coupling between chromophores. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, we tune the values of both δ and ε through fitting to the thermally broadened experimental absorption spectrum, giving a linear absorption spectrum that agrees reasonably well with experiment. In part two of this article, we construct a time-resolved picture of the coupled vibrational and excitation energy transfer (EET) dynamics in the sub-picosecond regime following photo-excitation. Assuming Franck–Condon excitation of a narrow eigenstate band centred at 800 nm, we use surface hopping to follow a single nonadiabatic dynamics trajectory within the full eigenstate manifold. Consistent with experimental data, this trajectory gives timescales for B800→B850 population transfer (τ B800→B850 ) between 650–1050 fs, and B800 population decay (τ 800→ ) between 10–50 fs. The dynamical picture that emerges is one of rapidly fluctuating LH2 eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the atomic vibrations of the constituent chromophores. The eigenstate fluctuations arise from disorder that is driven by vibrational dynamics with multiple characteristic timescales. The scalability of our ab initio excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The nuclear charge radius of 13 C

The size is a key property of a nucleus. Accurate nuclear radii are extracted from elastic electron scattering, laser spectroscopy, and muonic atom spectroscopy. The results are not always compatible, as the proton-radius puzzle has shown most dramatically. Beyond helium, precision data from muonic and electronic sources are scarce in the light-mass region. The stable isotopes of carbon are an exception. We present a laser spectroscopic measurement of the root-mean-square (rms) charge radius of 13 C and compare this with ab initio nuclear structure calculations. Measuring all hyperfine components of the 2 3 S → 2 3 P fine-structure triplet in 13 C 4+ ions referenced to a frequency comb allows us to determine its center-of-gravity with accuracy better than 2 MHz although second-order hyperfine-structure effects shift individual lines by several GHz. We improved the uncertainty of R c ( 13 C) determined with electrons by a factor of 6 and found a 3σ discrepancy with the muonic atom result of similar accuracy.

Müller, Patrick [Technical Univ. of Darmstadt (Ger↗
DOE OSTI2022

Viscosity in water from first-principles and deep-neural-network simulations

Abstract We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory (DFT). In order to cope with the long simulation times necessary to achieve an acceptable statistical accuracy, our ab initio approach is enhanced with deep-neural-network potentials (NNP). This approach is first validated against AIMD results, obtained by using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and paying careful attention to crucial, yet often overlooked, aspects of the statistical data analysis. Then, we train a second NNP to a dataset generated from the Strongly Constrained and Appropriately Normed (SCAN) functional. Once the error resulting from the imperfect prediction of the melting line is offset by referring the simulated temperature to the theoretical melting one, our SCAN predictions of the shear viscosity of water are in very good agreement with experiments.

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

Increased p-type conductivity in GaN{sub x}Sb{sub 1−x}, experimental and theoretical aspects

The large increase in the p-type conductivity observed when nitrogen is added to GaSb has been studied using positron annihilation spectroscopy and ab initio calculations. Doppler broadening measurements have been conducted on samples of GaN{sub x}Sb{sub 1−x} layers grown by molecular beam epitaxy, and the results have been compared with calculated first-principle results corresponding to different defect structures. From the calculated data, binding energies for nitrogen-related defects have also been estimated. Based on the results, the increase in residual hole concentration is explained by an increase in the fraction of negative acceptor-type defects in the material. As the band gap decreases with increasing N concentration, the ionization levels of the defects move closer to the valence band. Ga vacancy-type defects are found to act as positron trapping defects in the material, and the ratio of Ga vacancy-type defects to Ga antisites is found to be higher than that of the p-type bulk GaSb substrate. Beside Ga vacancies, the calculated results imply that complexes of a Ga vacancy and nitrogen could be present in the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Ground-State and Thermodynamical Properties of Uranium Mononitride from Anharmonic First-Principles Theory

We report on an advanced density-functional theory (DFT) approach for investigating the ground-state and thermodynamical properties of uranium mononitride (UN). The electronic structure for UN at zero temperature is obtained from DFT that utilizes the generalized gradient approximation (GGA) for the electron exchange and correlation functional and includes spin-orbit interaction and an extension with orbital polarization. Thermodynamical properties are computed within the quasi-harmonic approximation in the Debye–Grüneisen model while anharmonicity is captured in the self-consistent ab initio lattice dynamics (SCAILD) scheme. Anharmonic phonons have heretofore never been modeled from first-principles for UN but they turn out to be important. The computed free energy compares well with that of a CALPHAD (CALculation of PHAse Diagrams) assessment of available experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

We report a detailed study of the local composition and structure of a model, bi-phasic nanoglass with nominal stoichiometry Cu{sub 55}Nb{sub 45}. Three dimensional atom probe data suggest a nanoscale-phase-separated glassy structure having well defined Cu-rich and Nb-rich regions with a characteristic length scale of ≈3 nm. However, extended x-ray absorption fine structure analysis indicates subtle differences in the local environments of Cu and Nb. While the Cu atoms displayed a strong tendency to cluster and negligible structural order beyond the first coordination shell, the Nb atoms had a larger fraction of unlike neighbors (higher chemical order) and a distinctly better-ordered structural environment (higher topological order). This provides the first experimental indication that metallic glass formation may occur due to frustration arising from the competition between chemical ordering and clustering. These observations are complemented by classical as well as ab initio molecular dynamics simulations. Our study indicates that these nanoscale phase-separated glasses are quite distinct from the single phase nanoglasses (studied by Gleiter and others) in the following three respects: (i) they contain at least two structurally and compositionally distinct, nanodispersed, glassy phases, (ii) these phases are separated by comparatively sharp inter-phase boundaries, and (iii) thermally induced crystallization occurs via a complex, multi-step mechanism. Such materials, therefore, appear to constitute a new class of disordered systems that may be called a composite nanoglass.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Shake loss intensities in x-ray photoelectron spectroscopy: Theory, experiment, and atomic composition accuracy for MgO and related compounds

The relative intensities of XPS core levels, scaled by their photoionization cross sections, are regularly used to determine sample atomic composition. Cross sections, however, give the intensity to all possible final states for the core ionizations, not just to the main peak. This includes all intrinsic satellite structure (shake states and, for open shell systems, the different ionic multiplets). In practice, for solids, this is usually experimentally impossible to determine accurately because such a satellite structure sits on the inelastically scattered electron background and cannot be easily separated. Therefore, usually, only the intensity of the main peak is used. This limits the ultimate possible accuracy of XPS composition determination. The purpose of the present paper is to examine the contributions that a theoretical analysis of losses of intensity can make to improve quantitation. For an MgO single crystal, we show that the correct stoichiometry of 1:1 can be recovered using the theoretical analysis of the experimental MgO peak ratio intensities. For materials with a sufficient bandgap for the XPS main peaks to be separated from the scattered background, the intensity of main peaks can often be accurately determined. Thus, if one uses theory to calculate that fraction of the total intensity lost from a main peak into all its satellite structure, the intensity of just main peaks could then be used to more accurately determine relative atom % composition. This work tests this approach using a single crystal MgO (50% Mg, 50% O) standard. Ab initio electronic structure theory of representative MgO clusters is used to determine Hartree–Fock wave functions for the ground state and final ionized states corresponding to the main Mg 2p and O1s XPS peaks of the oxide. The sudden approximation, SA, is used to determine the fractional losses from these main peaks to shake satellites, which is found to be greater for O1s than Mg2p. This results in predicted “apparent composition” for stoichiometric MgO of 55.2% Mg, 44.8% O instead of the true 50% Mg, 50% O. Equivalent theory for CaO results in a predicted apparent Ca value of 53.4%. Experimentally, using Mg2s or 2p intensity ratio to O1s, we find values between 52.2% and 56.0% Mg using two crystals and four different instrument electron pass energies. The average value of the measurements is 54.5% Mg when corrected for the presence of an adventitious carbon overlayer and slight surface hydroxide. Though this agreement with theory may be somewhat fortuitous, given the potential experimental errors, which are fully discussed, it is similar to that in our earlier study on LiF. We also present preliminary experimental data on Mg(OH) 2 and MgSO 4 , which show a similar trend of apparently higher than 50% Mg, but we have no theory values. We are not yet able to experimentally test for validation of the difference between apparent composition for MgO (55.2% Mg) and CaO (53.4% Ca), owing to significant carbonate formation at the surface of the single crystal CaO. Here, an important conclusion is that the theoretical determination of shake losses, obtained with ab initio wavefunctions and the SA, is likely to be a useful way to calibrate the accuracy and reliability of compositions obtained from XPS intensities and merits further study.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product

We confirm that synthetic uranyl hydroxide hydrate metaschoepite [(UO)2 4 O(OH) 6 ]·5H 2 O is unstable against dehydration under dry conditions, and we present a structural and vibrational spectroscopic study of synthetic metaschoepite and its ambient temperature dehydration product. Complementary structural (X-ray diffraction and neutron diffraction) and vibrational spectroscopic techniques (Raman spectroscopy, infrared spectroscopy, and inelastic neutron scattering) are used to probe different components of these species. Analysis of the dehydration product suggests that it contains both pentagonally coordinated and hexagonally coordinated uranyl ions, necessitating that some uranyl ions undergo a coordination change during the dehydration of pentagonally coordinated metaschoepite. Vibrational spectra of metaschoepite and its dehydration product are interpreted with power spectra generated from ab initio molecular dynamics trajectories, allowing assignment of all major features. We identify the uranyl symmetric stretching modes of the four distinct uranyl ions in synthetic metaschoepite and clarify the assignment of lower energy Raman modes in both structures. Finally, the coanalysis of experimental and computational data reveals a strong coupling between the uranyl stretching modes and hydroxide bending modes in the anhydrous structure, leading to the presence of several high-energy combination bands in the inelastic neutron scattering data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

CAST: Contraction Algorithm for Symmetric Tensors

Tensor contractions represent the most compute-intensive core kernels in ab initio computational quantum chemistry and nuclear physics. Symmetries in these tensor contractions makes them difficult to load balance and scale to large distributed systems. In this paper, we develop an efficient and scalable algorithm to contract symmetric tensors. We introduce a novel approach that avoids data redistribution in contracting symmetric tensors while also avoiding redundant storage and maintaining load balance. We present experimental results on two parallel supercomputers for several symmetric contractions that appear in the CCSD quantum chemistry method. We also present a novel approach to tensor redistribution that can take advantage of parallel hyperplanes when the initial distribution has replicated dimensions, and use collective broadcast when the final distribution has replicated dimensions, making the algorithm very efficient.

distributed memory↗
DOE OSTI2024

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Charge distribution and hydrogen bonding of a collagen α 2 ‐chain in vacuum, hydrated, neutral, and charged structural models

A challenging task in computational biophysics is to ascertain the solvent effect on the electronic structure and interatomic bonding at the atomistic level. Simulations must be carried out on reasonably large biomolecules for accurate calculations to yield valid results. We report the results of a calculation on collagen model in the form of a peptide under three different environments: vacuum, solvated and with neutral and charged sites. Quantitative results and analysis of the partial charge (PC) distribution on each amino acid are discussed. A significant charge transfer of more than 1 electron from protein to water molecules is found with similar results when the model contains charged sites. The main contributions to the interatomic bonding are from hydrogen bonds (HBs) between water‐water and water‐protein pairs. A connection between PC and HBs can be established since the nonpolar amino acids form no HBs and have the smallest PC and vice versa. The ab initio PC obtained are used in the NAMD simulation showing significant improvement over the default values as reflected in the root mean square deviation of atomic positions in the MD steps and the total free energy in energy minimization. These results could facilitate the interpretation of data on interaction of various ligands in charged proteins in relation to isoelectric points. © 2016 Wiley Periodicals, Inc.

Eifler, Jay↗
DOE OSTI2023

Magnetic Properties of Tetravalent Pu in the Perovskites BaPuO 3 and SrPuO 3

BaPuO 3 and SrPuO 3 were synthesized, and their structures were refined in the orthorhombic space group Pbnm , a common distortion from the classic $Pm\bar{3}$m over barm cubic perovskite. Magnetic-susceptibility measurements, obtained as a function of temperature over the range of 1.8-320 K, exhibit temperature-dependent behavior, with evidence of long-range magnetic order at temperatures higher than their lanthanide and actinide analogues: BaPuO 3 below 164(1) K and SrPuO 3 below 76(1) K. Effective moments of 1.66(10)μ B for BaPuO 3 and 1.84(8)μ B for SrPuO 3 were obtained by fitting their paramagnetic susceptibilities using the Curie-Weiss law. Further, both are below the free-ion value of 2.68 μ B expected for a Pu 4+ 5 $\mid$ 4 ground level. Ab initio wave function calculations, performed at the relativistic complete active space level including spin-orbit coupling and with an embedded cluster approach that neglects interactions between Pu centers, were used to generate embedded-cluster Pu 4+ magnetic susceptibilities. The calculations agree well with experimental data at higher temperatures, providing evidence that a single-ion representation is sufficient to account for the observed paramagnetic behavior without the need to invoke charge transfer, disproportionation, strong covalent bonding, or other more complex electronic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Electronic structures and physical properties of Na 2 O doped silicate glass

Ab initio molecular dynamics has been applied to construct seven sodium silicate glass models with Na2O concentration ranging from 0 to 50 mol. %. The structures of the simulated (Na 2 O) x (SiO 2 ) 1-x glasses are critically analyzed and validated by comparing with available experimental data. Because the initial seed model is based on a near-perfect continuous random network model for amorphous SiO 2 with periodic boundaries, the structures of these silicate glasses are highly reliable. The electronic structure, interatomic bonding, and the mechanical and optical properties of seven models are calculated using the first-principles density functional method. In particular, a single quantum mechanical metric, the total bond order density (TBOD), is used to characterize the internal cohesion of sodium silicate glass. This is a significant step beyond the traditional analysis of glasses based purely on the geometric parameters. The TBOD value is found to decrease with increasing Na content, indicating the destruction of silica network connectivity. The calculated mass density and refractive index increase with x are in good agreement with experiment. The elastic coefficients and bulk mechanical properties exhibit a nonlinear variation in the series and depend greatly on the internal bonding and cohesion of the glass. The calculated Poisson's ratio indicates that the glass becomes more ductile with the addition of Na 2 O. Our results indicate that sodium silicate glass tends to be unstable for x greater than 0.4 due to the total destruction of the SiO 2 network.

36 MATERIALS SCIENCE↗
DOE OSTI2023

0BGRaman: Graph Network based Simulator for Forecasting Molecular Polarizability

This report presents the work performed under the GRaman project, sponsored by the PCSD LDRD Seed program. The project aimed at accelerating ab initio molecular dynamics simulation using Graph Networks. The Graph Network framework is a ML framework that has been successfully employed to simulate the dynamics of several physical systems: including water splashing in a container and flags moving with the wind. In this effort, we performed a data collection campaign for 3 different molecules of interest. We have built tools for preprocessing the trajectories obtained by simulating Raman Spectroscopy with NWChem and translating them into a suitable format for training. We have developed a training algorithm to train the Graph Network based simulators based on our data and developed a simulator that produces trajectories in the same NWChem format. While the tool has improved with each iteration of development and subsequent experiments, the current state of the tool does not allow to directly incorporate the technology within the NWChem framework because the trajectories produced by the tool are not yet accurate enough. However, the technology has proved to have good potential and it is certainly worth further research and development.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Learning-based Computational Study of the Thermodynamic, Structural, and Dynamic Properties of Molten Salt at the Atomic and Electronic Scale and Experimental Validations (Final Report for Project 19-16909)

The project completed several milestones related to the work scope to determine thermophysical properties of the molten salt FLiNaK. A combined approach to integrate advanced computations with neutron scattering experimental interrogation was used to quantify the structure and mass transport of pure FLiNaK and FLiNaK with additives. The additives investigated included Ce, Cs, Zr, and Cr. The primary outcome of the computational work was the development of a neutral network force field interatomic potential (referred to as the NNFF model in this document). The computational work also involved ab initio calculations to determine the ground truth and molecular dynamics simulations to provide computational analogs to the experimental campaign. The experimental work used enriched F 7 LiNaK prepared by Argonne National Laboratory. The use of enriched F 7 LiNaK reduced parasitic neutron absorption and significantly improved data collection and data quality. Several graduate students were supported during the course of the project, which included a one year no-cost extension. These students were trained in advanced computational methods, advanced neutron scattering methods, neutron scattering data analysis and interpretation, and molten salt sample preparation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗