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At least 613 records · Page 34

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DOE OSTI2022

Calculation of the Heat Transfer Coefficient in the Outer Body for a Rotational Detonation

Unsteady heat transfer characterization on the combustion surfaces of Rotational Detonation Engines (RDE) is not well understood. It is generally thought that the complex nature of the unsteady, reacting, compressible fluid flow inside the combustion anulus of the RDE causes the convective heat transfer coefficient to be significantly higher than it is in other applications. Empirical models that have been used to analyze this strictly apply to steady flows where dimensionless groups can be employed. The reacting flow fields that are characteristic of RDEs are inherently compressible, three dimensional, unsteady, and turbulent, having properties that change by orders of magnitude throughout the flow field. They will therefore contain multiple length scales and time scales operating everywhere in the flow during all times. Because of this it is not likely that the RDE flow fields will lend themselves to explanation using simple dimensionless parameters. The dimensionless groups have meaning only in situations where length scales and time scales are singular and well defined. In spite of this it may be possible to get a relatively good idea of what the convection heat transfer coefficient is. In this work a numerical study is performed where the inside wall surface temperature distribution in the RDE outer body is systematically changed over a given range that would be characteristic of the start-up flows inside an RDE. For each case, temperature distributions inside the outer containment wall of the RDE was calculated and compared with experimental data. The closet match can then be used to directly calculate the convection heat transfer coefficient on the inside surface of the RDE.

VanOsdol, John↗

DOE OSTI2022

Correlation Calculations for the Russian Pu Metal Fast Experiments

Nuclear criticality experiments are often conducted in campaigns with multiple variations. These experiments reuse the same basic components, like the fuel, moderator, or positioning machines. The components have uncertainties in their geometry and composition that propagate to models of the experiments. Shared components create shared uncertainty between the $k_{eff}$ of benchmarks. The shared uncertainty is commonly quantified with a covariance, or correlation coefficient. These covariances can impact criticality safety and nuclear data validation applications. While benchmark evaluations tabulate an experiment’s uncertainty, they often lack a detailed calculation of correlations between experiments. Even some very commonly used benchmarks, like the Russian Pu Metal Fast (PMF) experiments, have missing correlations. This paper presents our approach to calculate the correlations for five of the Russian PMF experiments. The experiments share hemispherical Pu shells that induce a correlation between modeled $k_{eff}$ values. We estimated the correlations with simplified and detailed models of the experiments through linear-perturbation theory. The correlations between the experiments vary significantly between the detailed vs. simplified models. We also investigate how the correlations affect validation metrics of the experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Instability of Rock-Salt Cubic NbN in Density Functional Calculations

All-nitride semiconductor/superconductor heterojunctions utilizing cubic niobium nitride (NbN) are a promising approach to superconducting quantum circuits for next-generation quantum-information systems. However, there are fundamental open questions on the atomic structure of NbN. In calculations with several levels of density functional theory (DFT), we find that the cubic rocksalt structure NbN (Fm-3m, 225) is energetically very unstable against the ground state hexagonal NbN in a tungsten carbide (P-6m2, 187) type lattice. To better understand the appearance of a cubic phase in numerous experiments, we perform a DFT study on possible NbN structures, determining the energy ordering between different polymorphs from databases and structure prediction. We perform supercell calculations of disordered NbN, finding that the rocksalt structure is dynamically unstable and relaxes to a lower energy monoclinic phase (C2/m, 12), which retains an approximate average cubic symmetry. However, the associated energy gain is not substantial enough for a plausible explanation for cubic NbN. We further investigate the role of external factors such as in-plane strain during epitaxial growth as well as the presence of off-stoichiometry and impurity doping on the energy ordering.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗

DOE OSTI2023

Comparison of Measured and Calculated Dose Rates for Ring Injection Dump Exchange at Spallation Neutron Source

According to the accelerator operation plan, the beam-stop and the proton beam window (PBW) assemblies of the existing Ring Injection Dump RID are replaced with fresh assemblies, when they have reached their end-of-life. End of-life is determinate by the stainless-steel beam-stop window having accumulated 10 dpa radiation damage. The exchange process took place during facility maintenance period that started in March 2023. Each of the spent assembles were put into specially designed storage containers temporarily residing near the RID building.The spent beam-stop is predicted to be the part of highest activation that has been removed in Spallation Neutron Source (SNS). The exchange processes require good work planning to minimize radiation exposure to personal. For each exchange step the residual dose rate distribution is calculated and the peak values are identified. This paper gives some examples of calculated vs measured doses during beam-stop assembly exchange.

Popova, Irina I.↗

DOE OSTI2023

Methods, systems, and apparatuses for calculating global fluence for neutron and photon monte carlo transport using expected value estimators

Global fluence estimators may be calculated on accelerators and processors for neutron and photon Monte Carlo transport. Monte Carlo random walk simulation may be performed on the processors and the calculation of a Volumetric-Ray-Casting (VRC) estimator may be offloaded to the accelerators. The VRC estimator may modify an expected-value estimator to extend a pseudo-particle ray along the direction of the emitted particle from source and collision event through not only the event volume, but also through all volumes that describe the problem geometry. Additionally, many pseudo-particle rays may be sampled per event, rather than just a single pseudo-particle ray per event, in order to provide more complete angular coverage.

Sweezy, Jeremy Ed↗

DOE OSTI2020

Calculation of Hydraulic Conductivity for a Porous Medium with Staggered Array of Solid Grains - 20087

For a porous medium with periodic array of solid grains. the flow of an incompressible viscous fluid in the pore space is considered with an aim of calculating the permeability of the medium. The solid grains are of ellipsoidal shape. For this purpose, a unit-cell boundary-value problem (Stokes problem) is solved numerically. With the assumption of periodicity of the medium structure and the fluid properties (in fact constant), the flow field and pressure distributions are determined numerically with inertial effects ignored. By applying the theory of homogenization to the viscous flow through pore space, a microscale boundary-value problem is defined. After solving the problem, the permeability is determined by taking the micro-cell average of the velocity components, Various porous structures are chosen to allow a wide range of porosity values. The permeability increases mildly for porosity values in the lower range. But it increases sharply for porosity values in the upper range of the porosity. The permeability of the present study agrees with the Kozeny-Carman relation excellently for smaller porosity. Certain discrepancy between the calculated permeability in this study and the Kozeny-Carman relation appears and increases with porosity for larger porosity. It is believed that the discrepancy is due to the replacement of the pores by a bundle of capillaries, which is unrealistic, in the Kozeny-Carman relation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Aerosol Measurement from Plasma Arc Torch Cuts on Various Metal for D and D Workers' Internal Dose Calculation - 20253

When dismantling a nuclear power plant, structures must be cut to reduce size. The cutting of radioactive material produces radioactive aerosols, which pose a health risk including radiation risk to site workers and the general public. However, due to a lack of research on the physical and chemical characteristics of aerosols produced in these processes, the calculation of internal dose in the event of an expected or unexpected accident is inaccurate. For the measurement of aerosols generated from cutting for internal dose calculations, we measured the number concentration distribution and nuclide distribution of aerosols from plasma arc cutting in a laboratory experimental setup, considering isokinetic sampling and automatic cutting. The results may suggest internal dose assessment without characteristics of radioactive aerosol has uncertainty and the possibility of being undervalued. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

A Comparison of As-loaded Dose Calculations to Measured Dose Rates

Demonstrating that the radiation dose fields surrounding spent nuclear fuel (SNF) storage and transportation systems meet the applicable limits set forth in 10 CFR 72 for storage and 10 CFR 71 for transportation is essential for the safe handling of radioactive material. The Used Nuclear Fuel-Storage, Transportation, and Disposal Analysis Resource and Data System (UNF-ST&DARDS) [2] is used to provide realistic estimates of SNF-related safety margins. The UNF-ST&DARDS dose rate analysis approach differs from that used in typical licensing approaches, which use design-basis assemblies with bounding source term characteristics to demonstrate the packaging design complies with the regulations. These bounding licensing approaches can increase the time needed to qualify fuel for loading into dry storage and the time a loaded system must wait prior to transportation. UNF-ST&DARDS dose rate assessments allow quantification of realistic, uncredited safety margins associated with actual fuel loading compared with the regulatory limits. While realistic estimation of the dose field surrounding SNF systems may allow for additional flexibility in operations, it is essential to understand how these predictions compare to measured doses. The U.S. Department of Energy Office of Integrated Waste Management and the Prairie Island Indian Community conducted a transportation dose assessment to estimate the site-specific incident-free radiation doses from shipping SNF by rail from the Prairie Island Nuclear Generating Plant (PINGP) through the Prairie Island Indian Community Reservation and Trust Land [5,6]. For that effort, the dose rates were obtained for 50 TN-40 and TN-40HT systems in storage configurations. This work compares the predicted dose rates from UNF-ST&DARDS as-loaded calculations with dose rates measured from 50 SNF storage systems at PINGP. The remainder of this paper discusses the data obtained for the evaluation, the modeling methods, and the results of the calculations.

spent nuclear fuel (SNF), UNF-ST&DARDS, Validation↗

DOE OSTI2026

Excited-state uncertainties in lattice-QCD calculations of multi-hadron systems

Excited-state effects lead to hard-to-quantify systematic uncertainties in lattice quantum chromodynamics (LQCD) spectroscopy calculations when computationally accessible imaginary times are smaller than inverse excitation gaps, as often arises for multi-hadron systems with signal-to-noise problems. Lanczos residual bounds address this by providing two-sided constraints on energies that do not require assumptions beyond Hermiticity, but often give very conservative systematic uncertainty estimates. Here, a more-constraining set of gap bounds is introduced for hadron spectroscopy. These bounds provide tighter constraints whose validity requires an explicit assumption about an energy gap. Exactly solvable lattice field theory correlators are used to test the utility of residual and gap bounds at finite and infinite statistics. Two-sided bounds and other analysis methods are then applied to a high-statistics LQCD calculation of nucleon-nucleon scattering at $m_π\sim 800$ MeV. Generalized eigenvalue problem (GEVP) and Lanczos energy estimators are compatible when applied to the same correlator data, but analyses including different interpolating operators show statistically significant inconsistencies. However, two-sided bounds from all operators are consistent. Under the assumption that the number of energy levels below $NΔ$ and $ΔΔ$ thresholds is the same as for non-interacting nucleons, gap bounds are sufficient to constrain nucleon-nucleon scattering amplitudes at phenomenologically relevant precision. Lanczos methods further reveal that energy-eigenstate estimates from previously studied asymmetric correlators have not converged over accessible imaginary times. Nevertheless, data-driven examples demonstrate why assumptions are required to draw conclusions about the natures of two-nucleon ground states at these masses.

Detmold, William [MIT, Cambridge, CTP]↗

DOE OSTI2026

Real time heat load calculation software based on EPICS for Fermilab PIP-II CM tests

Fermilab has a project to improve the proton beam energy which is called PIP-II (the 2nd Proton Improvement Plan). There is a superconducting linear accelerator, LINAC, to improve the proton beam power and the LINAC consists of 5 types of cryomodules (CM), 1 HWR CM, 2 SSR1 CM, 4 SSR2 CM, LB650 CM, and HB650 CM. The prototypes of these cryomodules are being tested at Fermilab’s CryoModule Test Facility (CMTF). Heat load measurements are an important part of the prototype CM testing. The CMTF cryogenic control system was developed based on the ACNET (Accelerator Control NETwork) for CM testing for other projects, but the PIP-II cryogenic control system will be implemented using the Experimental Physics and Industrial Control System (EPICS). As part of the prototype CM testing campaign, an EPICS based control system has been implemented at CMTF. This EPICS cryogenic control system includes real-time heat load calculation software utilizing the Fortran implementation of Hepak. This paper details the real time heat load calculation software developed for the prototype CM testing including the first results from the HB650 CM.

Yoon, S. [Fermilab]↗

DOE OSTI2026

Untangling the heavy-flavor mess: status of the Fermilab-MILC calculation of the $B_{(s)}\to D^{(\ast)}_{(s)}\ellν$ form factors

We present the status of calculations of the form factors of the most relevant heavy-to-heavy and heavy-to-light decay channels. Using seven $N_f = 2+1+1$ HISQ ensembles, with lattice spacings ranging from 0.15 fm down to 0.06 fm, we calculate the form factors of the decays, including correlations among them. More than half of our ensembles feature physical pion masses, and the heavy quarks are simulated at their physical masses using the Wilson-clover action with the Fermilab interpretation. Even though we have recently seen huge qualitative and quantitative leaps in the characterization of heavy-to-heavy decays, these advances have failed to translate into improvements for the inclusive vs exclusive question, or the matter of the Lepton Flavor Universality ratios. In particular, in the $B\to D^{\ast}\ellν$ channel, the current situation of the lattice-QCD form factors is far from clear. Further, the latest lattice-QCD results on the heavy-to-light form factors display unexplained tensions that must urgently be resolved. The work presented here is an attempt to address these issues.

Vaquero, Alejandro [Zaragoza U.]↗

DOE OSTI2025

Log-N/Period Power Offset Sensitivity Calculation

This study focused on the calculation of sensitivity values for Channels 4 and 5 in the Log-N/Period system at the Advanced Test Reactor (ATR). The Log-N/Period system provides an indication of reactor power generation between criticality and full power. This indication is determined by the power offset and the current produced by the detector. Sensitivity values for Channels 4 and 5 were calculated using existing equations, documents, reactor startup data.

42 - ENGINEERING↗

DOE OSTI2022

Multiscale, mechanistic calculation of the effective silver diffusion coefficient in polycrystalline silicon carbide: application to silver release in AGR-1 TRISO particles

The silicon carbide (SiC) layer in tristructural isotropic (TRISO) fuel particles serves as a barrier to prevent the escape of fission from the fuel kernel. The release of silver (Ag) is a concern due to the long half-life of the 110mAg isotope. In this study, the effective diffusion coefficient of the fission product Ag through the grain boundary (GB) network is calculated using a combination of atomistic and phase-field methods. Atomistic calculations of Ag diffusivity in SiC bulk and GBs are leveraged to develop a mesoscale effective Ag diffusion coefficient (Deff) in SiC. Since GBs serve as pathways for Ag diffusion, Deff is defined as a function of temperature, microstructure variables, and fluence. Deff is implemented in the fuel performance code Bison to predict Ag release from AGR-1 TRISO fuel particles. We hereby quantify the impact of SiC grain size and irradiation on Ag release and improve Bison's predictions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Systematic many-fermion Hamiltonian input scheme and spectral calculations on quantum computers

We present a novel input scheme for general second-quantized Hamiltonians of relativistic or non-relativistic many-fermion systems. This input scheme incorporates the fermionic anticommutation relations, particle number variations, and respects the symmetries of the Hamiltonian. Based on our input scheme, we propose a hybrid quantum-classical framework for spectral calculations on future quantum hardwares. We provide explicit circuit designs and the associated gate cost. We demonstrate our hybrid framework by solving the low-lying spectra of 42 Ca and 46 Ca. Our input scheme provides new pathways to solving the spectra and dynamics of the relativistic and nonrelativistic many-fermion systems via first-principles approaches.

Hybrid spectral calculation framework↗

DOE OSTI2020

Assessing the roles of Cu- and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations

Chalcopyrites are a demonstrated material platform for realizing efficient thin-film photovoltaics, with the most well known Cu(In,Ga)Se 2 (CIGS)-based solar cells exceeding 23%. Several factors, including flexibility in tuning the absorber bandgap, enhanced surface treatments, and the electrically benign nature of common defects are responsible for the existing high performance and future promise in chalcopyrite-based photovoltaic devices. The introduction of Cu-poor phases (also known as ordered-vacancy compounds or OVCs) between the absorber and buffer layers in CIGS solar cells is known to enhance device performance; however, the overall properties and role of OVCs remain poorly understood. Using first principles calculations based on the density functional theory with screened hybrid functionals, here we explore the electronic structure and stability of OVCs and their band offsets with defect-free chalcopyrite layers in Cu- and Ag-based compounds (ABX 2 where A=Cu, Ag; B=In, Ga, Al; and X=S, Se). Using AB 3 X 5 and AB 5 X 8 stoichiometries as model OVC systems, we report on the variation of the bandgap with the A/B ratio and discuss the trends in other Cu- and Ag-based chalcopyrites beyond CuInSe 2 . We find that the valence and conduction bands are lower in energy in OVCs with respect to the parent ABX 2 chalcopyrite owing to a reduced p–d interaction between X and A atoms. We additionally perform device-level simulations to assess the implications of the results, finding that the valence band offsets of OVCs are favorable, while the conduction band offsets of chalcopyrites beyond CuInSe 2 -based absorbers may be detrimental in conventional solar cell device designs.

14 SOLAR ENERGY↗

DOE OSTI2022

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

In this research, density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The DMC value of the binding energy is about 16% smaller in magnitude than the Perdew–Burke–Ernzerhof (PBE) result. The inclusion of exact exchange through the use of the Heyd–Scuseria–Ernzerhof functional brings the DFT value of the binding energy closer in line with the DMC result. It is also found that there are significant differences in the charge distributions determined using PBE and DMC approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

First-principles calculations of defects and electron–phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigorous first-principles methodologies for the computation of defects and electron–phonon interactions, especially in the context of understanding the fundamental mechanisms of carrier recombination in semiconductors. Alkauskas was also a pioneer in the field of quantum defects, helping to build a first-principles understanding of the prototype nitrogen-vacancy center in diamond, as well as identifying novel defects. Here, we describe the important contributions made by Alkauskas and his collaborators and outline fruitful research directions that Alkauskas would have been keen to pursue. Audrius Alkauskas’ scientific achievements and insights highlighted in this article will inspire and guide future developments and advances in the field.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations

Vanadium oxides have been extensively studied as phase-change memory units in artificial synapses for neuromorphic computing due to their metal-insulator transitions (MIT) at or near room temperature. Recently, injection of charge carriers into vanadium oxides, e.g., via optically via a heterostructure, has been proposed as an alternative switching mechanism and also potentially as a means to tune the MIT temperature. In this study, we explore the formation of small polarons in the low temperature (LT) insulating phases for V 3 O 5 ,VO 2 , and V 2 O 3 , and the barriers to their migration using density functional theory calculations. We find that V 3 O 5 exhibits very low hole and electron polaron migration barriers (<100 meV) compared to V 2 O 3 and VO 2 , leading to much higher estimated polaronic conductivity. We also link the relative migration barriers to the amount of distortion that has to travel when the polaron migrate from one site to another. Polarons in V 3 O 5 also have smaller binding energies to vanadium and oxygen vacancy defects. Furthermore, these results suggest that the triggering of the MIT via injection of charge carriers are due to the formation of small polarons that can migrate rapidly through the crystal.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗